Datasets:

albertvillanova

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carbon_24

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C-126173-3769-7

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48460000 _cell_length_b 4.59495000 _cell_length_c 5.48695000 _cell_angle_alpha 110.44567000 _cell_angle_beta 89.99622000 _cell_angle_gamma 105.67828000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 56.20252318 _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 -0.05339819 -0.00461431 0.13626530 1 C C1 1 0.26880840 0.64249099 0.52401774 1 C C2 1 0.98539306 0.07649322 -0.11224577 1 C C3 1 0.76082806 0.62416190 0.09953217 1 C C4 1 0.71862738 0.54349488 0.34940405 1 C C5 1 0.43698685 0.97831020 0.71409244 1 C C6 1 0.52841697 0.15962906 0.28415658 1 C C7 1 0.17840532 0.45992855 -0.04811387 1 C C8 1 1.15030299 0.41056986 0.66713655 1 C C9 1 0.54964156 0.20855735 0.56961931 1

C-34637-5565-37

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.40891000 _cell_length_b 6.25180000 _cell_length_c 6.70324000 _cell_angle_alpha 118.93340000 _cell_angle_beta 111.11054000 _cell_angle_gamma 90.10704000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 80.48069476 _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 0.88635875 0.87539543 0.65562220 1 C C1 1 0.82022151 0.30979749 1.09036983 1 C C2 1 1.02130376 0.82800451 0.28934673 1 C C3 1 0.78856238 0.05786221 0.05886818 1 C C4 1 0.13705623 0.90617971 0.90696871 1 C C5 1 0.33684298 0.42438055 1.10607273 1 C C6 1 1.03601955 0.07333403 0.30404980 1 C C7 1 0.88452251 0.42373922 0.65556766 1 C C8 1 0.36989080 0.67634363 0.13754035 1 C C9 1 0.12187273 0.66087096 0.89240325 1 C C10 1 0.27150974 0.31024513 0.54104152 1 C C11 1 0.27205227 0.85864763 0.54060633 1

C-193960-2739-33

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.49038000 _cell_length_b 4.35632000 _cell_length_c 5.91573000 _cell_angle_alpha 123.80447000 _cell_angle_beta 114.92048000 _cell_angle_gamma 106.58004000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 35.01742372 _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 0.28244905 0.61776621 0.13108886 1 C C1 1 0.58089961 0.73449827 0.87173228 1 C C2 1 0.12898183 0.57001370 0.50149793 1 C C3 1 0.47014771 -0.00606355 0.13133305 1 C C4 1 0.73477768 0.78219600 0.50144059 1 C C5 1 0.39325911 0.35844388 0.87152169 1

C-193909-3159-33

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.46122000 _cell_length_b 4.48680000 _cell_length_c 3.35771000 _cell_angle_alpha 111.99267000 _cell_angle_beta 104.49054000 _cell_angle_gamma 84.63919000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 33.28731331 _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 0.84648385 0.22425020 0.07670913 1 C C1 1 0.42780942 0.22384714 0.34947202 1 C C2 1 0.63469519 0.45728193 0.82972057 1 C C3 1 0.92771276 -0.09884490 0.68760853 1 C C4 1 0.13434484 0.66785359 0.93384810 1 C C5 1 0.34630164 0.90103514 0.41394245 1

C-107746-1080-6

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.45792000 _cell_length_b 5.90983000 _cell_length_c 5.15182000 _cell_angle_alpha 101.76666000 _cell_angle_beta 92.53426000 _cell_angle_gamma 109.61894000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 68.49188450 _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 0.13803823 0.31507529 0.14654426 1 C C1 1 0.45986846 0.57282874 0.18115344 1 C C2 1 0.08351113 0.21164249 0.37516517 1 C C3 1 0.39400074 0.45157255 0.60382766 1 C C4 1 0.30185923 0.01960094 0.82192967 1 C C5 1 0.40754308 0.03548612 0.34253374 1 C C6 1 0.01541067 0.63409469 1.02944442 1 C C7 1 0.23283324 0.89515905 0.04904180 1 C C8 1 0.91277930 0.44048531 0.76918917 1 C C9 1 0.89944492 0.19850026 -0.12675389 1 C C10 1 0.58642382 0.68769771 0.47773694 1 C C11 1 1.22140648 0.85421396 0.53909094 1

C-130561-7361-24

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.49607000 _cell_length_b 4.91217000 _cell_length_c 4.83728000 _cell_angle_alpha 100.91999000 _cell_angle_beta 65.09144000 _cell_angle_gamma 89.18169000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 73.56658921 _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 0.67369108 0.76462754 0.38425992 1 C C1 1 0.78474987 0.65254649 0.06848044 1 C C2 1 0.02518150 0.40922050 0.55973466 1 C C3 1 0.02679242 0.40926105 0.85482228 1 C C4 1 0.27257984 1.16942716 0.82603086 1 C C5 1 0.27076835 0.16769866 0.34541590 1 C C6 1 0.78384124 0.65138090 0.58772731 1 C C7 1 0.38483323 0.05777686 1.02914114 1 C C8 1 0.63790059 0.80141740 0.90253389 1 C C9 1 0.41996599 0.02055094 0.51099890 1

C-172914-2327-38

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.42955000 _cell_length_b 2.42985000 _cell_length_c 8.43717000 _cell_angle_alpha 89.32438000 _cell_angle_beta 89.01285000 _cell_angle_gamma 59.98807000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 43.12341403 _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 0.28930895 0.12102192 0.36538530 1 C C1 1 0.31504095 1.05434400 0.03296131 1 C C2 1 0.10324605 0.77352123 0.69926799 1 C C3 1 0.95649775 0.78789827 0.36597367 1 C C4 1 0.64895164 0.38753289 1.03233930 1 C C5 1 0.77016166 0.43983558 0.69985494 1

C-96663-8819-1

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43538000 _cell_length_b 3.02376000 _cell_length_c 6.40087000 _cell_angle_alpha 89.18872000 _cell_angle_beta 100.74516000 _cell_angle_gamma 111.01477000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 43.15798904 _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 0.86612122 0.90845517 0.53861545 1 C C1 1 0.30885453 0.90873627 0.42672455 1 C C2 1 0.53246865 -0.09163978 0.87152466 1 C C3 1 0.19901177 0.90860794 0.20476596 1 C C4 1 0.64225255 -0.09080987 0.09345545 1 C C5 1 0.97576869 -0.09130064 0.76053192 1

C-142791-7919-47

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43136000 _cell_length_b 6.20712000 _cell_length_c 4.01114000 _cell_angle_alpha 71.03211000 _cell_angle_beta 90.00414000 _cell_angle_gamma 89.99972000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 57.24809281 _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 0.27758936 0.32123789 0.95599971 1 C C1 1 -0.22230853 0.07299005 0.70343710 1 C C2 1 0.27763109 0.82080888 0.45696059 1 C C3 1 0.77755820 0.40458583 0.04053450 1 C C4 1 0.27772709 0.15469933 0.78992655 1 C C5 1 0.27775020 0.65320410 0.29306443 1 C C6 1 0.77760998 0.90507377 0.53961510 1 C C7 1 0.77769771 0.57127656 0.20686753 1

C-145317-4010-32

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.43717000 _cell_length_b 4.24623000 _cell_length_c 4.68913000 _cell_angle_alpha 117.20860000 _cell_angle_beta 90.77134000 _cell_angle_gamma 74.05323000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 58.01727818 _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 0.89002587 0.91506181 0.78641334 1 C C1 1 -0.08211589 0.41095496 0.30923807 1 C C2 1 0.35923217 0.72770352 0.07356452 1 C C3 1 0.36549076 0.41280166 0.76342983 1 C C4 1 0.59976617 0.04370475 0.62666773 1 C C5 1 0.60654661 0.72892526 0.31558732 1 C C6 1 1.04780695 0.04557288 1.07966082 1 C C7 1 0.07850006 0.54091157 0.60132948 1

C-41266-1576-28

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.63187000 _cell_length_b 3.27669000 _cell_length_c 3.26991000 _cell_angle_alpha 80.81299000 _cell_angle_beta 104.48462000 _cell_angle_gamma 104.54604000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 36.27383288 _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 0.70901130 0.85904679 0.38446284 1 C C1 1 0.70966265 0.22040606 0.02311124 1 C C2 1 0.09081255 0.80494994 0.65171803 1 C C3 1 1.09113792 0.48698191 0.96745800 1 C C4 1 0.47296137 0.43358470 0.23442063 1 C C5 1 0.47265032 0.07331921 0.59623566 1

C-189717-5242-20

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.22344000 _cell_length_b 3.25884000 _cell_length_c 5.12114000 _cell_angle_alpha 114.02969000 _cell_angle_beta 66.13767000 _cell_angle_gamma 111.48456000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 43.60637980 _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 0.16259007 0.50325670 0.28210810 1 C C1 1 0.10603192 0.94243883 0.78152059 1 C C2 1 0.89567105 0.53566082 0.58689077 1 C C3 1 0.54479923 0.88600281 0.28224375 1 C C4 1 0.51243609 0.15389804 0.58697630 1 C C5 1 0.95149076 0.09692401 0.08800119 1

C-142773-2815-12

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.45979000 _cell_length_b 5.80966000 _cell_length_c 7.17220000 _cell_angle_alpha 105.40590000 _cell_angle_beta 99.82504000 _cell_angle_gamma 102.21389000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C16 _cell_volume 93.73469202 _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 0.39803961 0.15585566 0.74554526 1 C C1 1 1.04578654 0.00079645 0.18451586 1 C C2 1 0.69056235 0.33753211 0.13425726 1 C C3 1 0.62468021 0.79933131 0.55120090 1 C C4 1 0.46245034 0.69394459 0.32766217 1 C C5 1 0.29115811 0.41295908 0.26286577 1 C C6 1 0.51628366 0.05172663 0.07150828 1 C C7 1 0.04232700 0.49255616 0.69516586 1 C C8 1 0.36274178 0.96966676 0.85230828 1 C C9 1 -0.06358760 0.75101798 0.21543964 1 C C10 1 -0.20216662 0.08086157 0.61753871 1 C C11 1 0.15105145 0.74221318 0.66347557 1 C C12 1 0.57252847 0.44210728 0.80853894 1 C C13 1 0.72526716 0.52337985 0.02729122 1 C C14 1 1.25961847 0.23625563 0.37850336 1 C C15 1 0.83023477 0.25715265 0.50173292 1

C-177252-751-23

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.51053000 _cell_length_b 7.00692000 _cell_length_c 6.37036000 _cell_angle_alpha 61.95176000 _cell_angle_beta 84.17399000 _cell_angle_gamma 79.40156000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C16 _cell_volume 97.19834833 _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 0.45679171 0.54211007 0.41091900 1 C C1 1 0.55629268 -0.01359038 0.94880403 1 C C2 1 0.12833574 -0.00465600 0.61933829 1 C C3 1 0.66199177 0.75736058 0.98231855 1 C C4 1 0.83647452 0.47316787 0.85672016 1 C C5 1 -0.00090730 0.08768748 0.99044431 1 C C6 1 0.81832035 0.36671458 0.12513378 1 C C7 1 0.30593674 0.71616623 0.48546939 1 C C8 1 0.29444821 0.60938339 0.75394880 1 C C9 1 -0.03696974 0.13175559 0.20003942 1 C C10 1 -0.05777429 0.31017535 0.77290379 1 C C11 1 0.67660273 0.54058605 0.19966245 1 C C12 1 0.16162722 0.95119919 0.41056952 1 C C13 1 0.46940781 0.32535623 0.62783743 1 C C14 1 0.57053347 0.09634973 0.66154222 1 C C15 1 1.19082339 0.77274932 0.83676196 1

C-134201-7830-15

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.31830000 _cell_length_b 3.31805000 _cell_length_c 5.02788000 _cell_angle_alpha 111.85811000 _cell_angle_beta 68.15230000 _cell_angle_gamma 97.35353000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 47.68482346 _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 0.61368789 0.86126357 0.29669079 1 C C1 1 0.25629311 0.21591161 0.46266364 1 C C2 1 0.08051895 0.39231569 0.81377218 1 C C3 1 0.90291241 0.86175636 0.46237252 1 C C4 1 0.27228478 0.20449964 -0.02008286 1 C C5 1 0.25715335 0.50440796 0.29653697 1 C C6 1 0.91395555 -0.15349494 -0.01990703 1 C C7 1 0.72634205 0.03791221 0.81363948 1

C-101115-4228-46

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47357000 _cell_length_b 6.16700000 _cell_length_c 7.74007000 _cell_angle_alpha 84.04335000 _cell_angle_beta 90.00301000 _cell_angle_gamma 78.49384000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C18 _cell_volume 115.04732477 _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 0.73178574 0.79060650 0.53543668 1 C C1 1 1.17323847 0.91677671 0.26116628 1 C C2 1 0.50942783 0.25170426 0.46582346 1 C C3 1 1.19525363 0.87796563 0.96739644 1 C C4 1 0.21362901 0.82702463 0.44633012 1 C C5 1 0.02394836 0.22240969 0.73392873 1 C C6 1 0.26240448 0.73974346 0.14369406 1 C C7 1 0.82544256 0.61178244 0.15693506 1 C C8 1 0.01187225 0.24722246 0.55551483 1 C C9 1 0.49972092 0.26522004 0.27382033 1 C C10 1 -0.05589461 0.37679522 0.20936087 1 C C11 1 0.52000545 0.22976423 0.83494815 1 C C12 1 0.61017126 0.04504266 0.19755764 1 C C13 1 0.76038585 0.74499020 0.71425451 1 C C14 1 0.40096816 0.45627263 -0.07946748 1 C C15 1 0.27681913 0.71321874 0.81583805 1 C C16 1 0.90284721 0.45247314 1.02184735 1 C C17 1 0.62221589 0.02390087 0.98414381 1

C-152603-7618-15

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43834000 _cell_length_b 5.95541000 _cell_length_c 4.84201000 _cell_angle_alpha 73.09092000 _cell_angle_beta 82.87817000 _cell_angle_gamma 73.02450000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 64.28283963 _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 0.71674494 0.12837319 0.13095002 1 C C1 1 0.45695646 0.77243712 0.41940019 1 C C2 1 0.51670332 0.21346546 0.41322846 1 C C3 1 0.32243287 0.97134841 0.15244446 1 C C4 1 0.94995109 0.23313083 0.55290245 1 C C5 1 0.02011064 0.67759139 0.95092413 1 C C6 1 0.44285308 0.78085206 0.99710054 1 C C7 1 0.73984763 0.32268546 0.83229749 1 C C8 1 0.13496496 0.48102930 0.80514396 1 C C9 1 1.00612793 0.67616208 0.53361142 1

C-28230-7089-24

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48324000 _cell_length_b 4.93977000 _cell_length_c 6.07124000 _cell_angle_alpha 66.29550000 _cell_angle_beta 89.98186000 _cell_angle_gamma 59.79221000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 56.97897891 _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 0.71267986 0.34191727 0.92124707 1 C C1 1 0.52571627 0.52888542 0.63845192 1 C C2 1 0.68437241 0.87135647 0.87805332 1 C C3 1 0.74907546 0.80536892 0.26146412 1 C C4 1 0.45856019 0.59576812 0.25445682 1 C C5 1 0.49642156 0.05891023 0.59465239 1 C C6 1 0.76951141 0.28587972 0.51374719 1 C C7 1 0.41434876 0.64103048 0.98826450 1 C C8 1 0.44049365 1.11456400 0.00263861 1 C C9 1 0.79436014 0.75988248 0.52765035 1

C-13891-6939-8

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48758000 _cell_length_b 4.30367000 _cell_length_c 4.30354000 _cell_angle_alpha 131.77203000 _cell_angle_beta 73.27003000 _cell_angle_gamma 106.73985000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 32.60626713 _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 0.97115535 0.74402462 0.57455475 1 C C1 1 0.30450073 0.07735079 0.24123151 1 C C2 1 0.63762290 0.41070130 0.90790656 1 C C3 1 0.47120404 0.99392556 0.82446466 1 C C4 1 -0.19544770 0.32725907 0.49113947 1 C C5 1 1.13766778 0.66059506 0.15780305 1

C-73621-2756-42

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.91702000 _cell_length_b 3.74856000 _cell_length_c 5.70068000 _cell_angle_alpha 90.03176000 _cell_angle_beta 109.52293000 _cell_angle_gamma 93.68600000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 58.61340049 _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 0.44423898 -0.02129414 0.84711057 1 C C1 1 0.44785684 -0.15298664 0.61621770 1 C C2 1 0.44906413 0.66424894 0.23606224 1 C C3 1 0.44575899 0.35220774 0.84682127 1 C C4 1 0.44383488 0.66517936 0.99585908 1 C C5 1 0.44704515 0.97762673 0.38504632 1 C C6 1 0.44868636 0.35111933 0.38484921 1 C C7 1 0.44515937 0.48282889 0.61573081 1

C-170378-1288-33

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.45823000 _cell_length_b 3.40046000 _cell_length_c 5.95209000 _cell_angle_alpha 107.99287000 _cell_angle_beta 101.90990000 _cell_angle_gamma 111.21635000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 41.17552386 _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 0.48029821 0.16510563 0.86824778 1 C C1 1 0.72582568 0.37917470 0.14428302 1 C C2 1 0.59031997 0.70291830 0.54707998 1 C C3 1 0.34370279 0.48703141 0.27113219 1 C C4 1 0.95349011 0.23742006 0.74087263 1 C C5 1 0.11863503 0.63186319 0.67493361 1

C-28220-4725-14

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48065000 _cell_length_b 3.68928000 _cell_length_c 4.21707000 _cell_angle_alpha 104.86270000 _cell_angle_beta 89.98783000 _cell_angle_gamma 70.32355000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 34.96517632 _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 0.29588747 0.92554703 0.71719430 1 C C1 1 0.81522774 0.88633337 0.49496419 1 C C2 1 0.07295600 0.37105215 0.92370776 1 C C3 1 0.61799160 1.28426668 0.41975507 1 C C4 1 0.03990105 0.44044835 0.28855152 1 C C5 1 0.49461765 0.52820652 0.79294306 1

C-130542-9068-50

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.42990000 _cell_length_b 4.85817000 _cell_length_c 4.86118000 _cell_angle_alpha 75.10616000 _cell_angle_beta 120.07958000 _cell_angle_gamma 120.05238000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 42.98052400 _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 0.13841972 0.70799208 0.54395357 1 C C1 1 1.04531820 0.20445067 0.45383676 1 C C2 1 0.54709753 0.76857096 0.89153019 1 C C3 1 -0.27058588 0.36033499 0.48305919 1 C C4 1 0.23125261 0.79789896 0.04746212 1 C C5 1 0.63814542 0.85694814 0.39480988 1

C-126161-9940-8

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.44725000 _cell_length_b 5.61613000 _cell_length_c 7.28049000 _cell_angle_alpha 73.05605000 _cell_angle_beta 80.77545000 _cell_angle_gamma 78.41737000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C14 _cell_volume 93.21582850 _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 1.00138379 0.69936791 0.32242212 1 C C1 1 0.42560728 0.42016224 0.77892122 1 C C2 1 0.30371676 0.24949252 0.19961253 1 C C3 1 1.05961488 0.78393477 0.11745304 1 C C4 1 0.78834271 0.82970721 0.65020612 1 C C5 1 0.37065982 0.68025432 0.62449388 1 C C6 1 0.57780703 0.19191963 0.70068148 1 C C7 1 0.25019453 0.16466050 0.39485341 1 C C8 1 0.46602368 0.67674418 0.41937600 1 C C9 1 -0.11705141 0.38843234 0.89874826 1 C C10 1 0.71906151 1.11159826 0.50966266 1 C C11 1 0.58302838 0.83330964 0.01971129 1 C C12 1 0.83226365 0.29816773 0.09303084 1 C C13 1 0.63994738 0.94361296 0.81484406 1

C-92146-6335-12

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.49124000 _cell_length_b 3.59063000 _cell_length_c 5.36520000 _cell_angle_alpha 126.08411000 _cell_angle_beta 90.00875000 _cell_angle_gamma 110.26144000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 35.04174336 _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 0.38007840 0.30896131 0.33322082 1 C C1 1 0.77478909 0.09701240 0.12111891 1 C C2 1 1.29741198 0.14468191 0.53914569 1 C C3 1 0.85676465 0.26121726 0.91504867 1 C C4 1 -0.33181067 -0.11462178 0.53912971 1 C C5 1 0.48533005 0.52024571 0.91498889 1

C-13644-8695-7

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.09847000 _cell_length_b 3.74782000 _cell_length_c 5.71158000 _cell_angle_alpha 89.99218000 _cell_angle_beta 89.46664000 _cell_angle_gamma 118.54610000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 58.25941882 _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 0.13738571 0.38481212 0.09424377 1 C C1 1 0.14902043 0.76253389 0.63289867 1 C C2 1 0.14299906 0.07441884 0.24465357 1 C C3 1 0.15174035 0.89584444 0.86356019 1 C C4 1 1.14583919 1.07572527 0.48330225 1 C C5 1 0.14088856 0.38626005 0.63304466 1 C C6 1 0.14634231 0.76146565 0.09437301 1 C C7 1 0.13437700 0.25132115 0.86362178 1

C-34660-1476-36

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.85296000 _cell_length_b 4.02288000 _cell_length_c 4.20403000 _cell_angle_alpha 69.15168000 _cell_angle_beta 91.21843000 _cell_angle_gamma 72.67021000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 57.53702832 _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 0.65553867 0.94373858 0.24319871 1 C C1 1 0.37159741 0.75544873 0.71661707 1 C C2 1 0.68251841 0.43832927 0.72061603 1 C C3 1 0.84126543 0.56711734 0.42833659 1 C C4 1 0.36856873 0.07190644 0.40508096 1 C C5 1 0.81700974 1.07254687 0.95336460 1 C C6 1 0.13078201 0.43842585 0.26975241 1 C C7 1 0.12876201 0.75567681 -0.04085938 1

C-80153-8379-21

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.61189000 _cell_length_b 4.28868000 _cell_length_c 7.48391000 _cell_angle_alpha 73.21772000 _cell_angle_beta 100.62775000 _cell_angle_gamma 90.62166000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 78.80408008 _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 0.15699367 0.80655761 0.58599466 1 C C1 1 0.90619306 0.23762144 0.07492489 1 C C2 1 0.24986451 0.23257354 0.76786139 1 C C3 1 -0.01019614 0.98082335 0.24283343 1 C C4 1 0.16051436 0.48243534 0.58593374 1 C C5 1 0.90269615 0.56162722 0.07492144 1 C C6 1 -0.01181376 0.65096921 0.24285309 1 C C7 1 0.24613315 0.87386273 0.76796095 1 C C8 1 0.81442780 0.17036107 0.89313163 1 C C9 1 0.07833529 0.39318173 0.41784338 1 C C10 1 0.07683170 1.06327296 0.41786198 1 C C11 1 -0.18932299 0.81158249 0.89324693 1

C-177268-8621-37

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.70170000 _cell_length_b 3.33524000 _cell_length_c 4.68275000 _cell_angle_alpha 69.12536000 _cell_angle_beta 75.27047000 _cell_angle_gamma 44.83068000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 48.37208941 _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 0.43337680 0.56353713 0.46848189 1 C C1 1 0.20795629 0.40917189 -0.01497122 1 C C2 1 0.78589473 0.87952759 0.48171543 1 C C3 1 0.16685300 0.46752618 0.65442669 1 C C4 1 0.26809285 -0.11298928 0.15160078 1 C C5 1 -0.08469513 0.92145272 0.13861683 1 C C6 1 0.49323939 -0.20111202 0.63512525 1 C C7 1 0.53445646 0.44420099 0.96561875 1

C-90809-799-43

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43078000 _cell_length_b 5.62283000 _cell_length_c 4.20434000 _cell_angle_alpha 91.77623000 _cell_angle_beta 89.77630000 _cell_angle_gamma 86.90944000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 57.35229782 _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 0.63329359 0.53774169 0.77098655 1 C C1 1 0.97802899 0.04061728 0.67585379 1 C C2 1 0.47801817 0.04065090 0.17577849 1 C C3 1 0.63370918 0.53817916 0.43824609 1 C C4 1 0.47760258 0.04021343 0.50851895 1 C C5 1 0.97761021 0.04021317 1.00851241 1 C C6 1 0.13370156 0.53817942 0.93825263 1 C C7 1 0.13328278 0.53777531 0.27091125 1

C-57169-8585-41

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.46353000 _cell_length_b 5.67028000 _cell_length_c 6.35386000 _cell_angle_alpha 112.78232000 _cell_angle_beta 78.80795000 _cell_angle_gamma 115.72191000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 73.68705829 _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 -0.12802211 0.24654789 0.15040776 1 C C1 1 0.47912758 0.17253646 0.78256713 1 C C2 1 0.85928354 0.68124801 0.04352205 1 C C3 1 0.23323697 0.85928193 0.64703869 1 C C4 1 0.14398746 0.31418997 0.73636899 1 C C5 1 0.34672542 0.40785775 0.52383534 1 C C6 1 0.29875880 0.79711139 0.39420079 1 C C7 1 0.86377785 0.35592013 0.38678856 1 C C8 1 0.41371706 0.23123977 0.03518360 1 C C9 1 0.37228830 0.62612888 0.90645782 1 C C10 1 0.84547336 0.78565007 0.27883705 1 C C11 1 0.56920138 0.71840545 0.69411441 1

C-141033-8048-44

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.45162000 _cell_length_b 4.55091000 _cell_length_c 6.14697000 _cell_angle_alpha 139.64667000 _cell_angle_beta 78.45738000 _cell_angle_gamma 105.66460000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 42.75594437 _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 0.48726609 0.38222638 0.67134625 1 C C1 1 0.23430856 0.25551087 0.05356089 1 C C2 1 0.17460919 0.43605019 0.35365308 1 C C3 1 0.76412302 0.12526311 0.86532261 1 C C4 1 0.91961024 0.30938471 0.73522841 1 C C5 1 0.64519670 0.56716304 0.54193536 1

C-41288-1079-8

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.51352000 _cell_length_b 6.02145000 _cell_length_c 4.19760000 _cell_angle_alpha 75.62514000 _cell_angle_beta 96.11728000 _cell_angle_gamma 74.68498000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 58.34021019 _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 -0.06302134 0.85820065 0.20804371 1 C C1 1 0.07604846 0.48542132 1.02536452 1 C C2 1 0.83157207 0.11785722 0.19570478 1 C C3 1 0.62914327 0.48857565 0.25054120 1 C C4 1 0.36649119 0.15465175 0.68723771 1 C C5 1 0.80015099 0.22851430 0.47863182 1 C C6 1 0.69733813 0.89219320 -0.15582734 1 C C7 1 0.76351705 0.69931098 0.73512198 1 C C8 1 0.55848693 0.71444085 0.37236745 1 C C9 1 1.25601813 0.23103038 0.99751818 1

C-113048-91-42

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47417000 _cell_length_b 4.28161000 _cell_length_c 4.80337000 _cell_angle_alpha 116.46379000 _cell_angle_beta 75.06748000 _cell_angle_gamma 89.99714000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 43.62411409 _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 0.52563100 0.62929309 -0.00633649 1 C C1 1 0.58828945 0.89971043 0.86782196 1 C C2 1 1.02560869 0.12931087 0.99361464 1 C C3 1 0.33822507 0.81653275 0.36782488 1 C C4 1 0.27573993 0.21286883 0.49359375 1 C C5 1 0.83837820 0.31652922 0.36774166 1 C C6 1 0.77555711 0.71289456 0.49370029 1 C C7 1 0.08842835 0.39969936 0.86773482 1

C-142755-3271-2

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43848000 _cell_length_b 4.68745000 _cell_length_c 4.68842000 _cell_angle_alpha 112.75644000 _cell_angle_beta 74.89350000 _cell_angle_gamma 105.08352000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 46.93940771 _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 0.50467214 0.58465756 0.33774664 1 C C1 1 -0.14853590 0.81555602 0.87467783 1 C C2 1 0.15582832 0.12176763 0.56801947 1 C C3 1 0.66017905 0.55516336 0.99362365 1 C C4 1 0.40188955 1.02842293 0.98354198 1 C C5 1 0.34746208 0.24062175 0.30761991 1 C C6 1 1.00424573 0.76202945 0.51485407 1 C C7 1 0.60486843 0.23107100 0.78104144 1

C-126187-3348-9

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48739000 _cell_length_b 4.30467000 _cell_length_c 4.30550000 _cell_angle_alpha 119.95282000 _cell_angle_beta 106.80418000 _cell_angle_gamma 106.78846000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 32.60854629 _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 0.81474810 0.46450202 0.71552976 1 C C1 1 0.81474810 1.13116869 1.04886309 1 C C2 1 0.56470170 1.04771647 0.63209832 1 C C3 1 0.56470170 0.38104981 0.29876499 1 C C4 1 0.56470170 0.71438314 0.96543166 1 C C5 1 0.81474810 0.79783536 0.38219642 1

C-80191-3962-52

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43024000 _cell_length_b 4.20575000 _cell_length_c 5.69127000 _cell_angle_alpha 84.01123000 _cell_angle_beta 100.99877000 _cell_angle_gamma 89.82940000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 56.77460885 _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 0.29251762 0.14261179 0.37540082 1 C C1 1 0.79273859 0.97543270 0.37733812 1 C C2 1 1.11624197 0.22418852 0.87276089 1 C C3 1 0.29273256 0.47543279 0.37733420 1 C C4 1 0.11617380 -0.10868061 0.87112249 1 C C5 1 0.61617606 0.39131805 0.87112659 1 C C6 1 0.61624220 0.72418561 0.87276735 1 C C7 1 0.79252140 0.64261206 0.37539633 1

C-76022-4977-11

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47448000 _cell_length_b 4.80500000 _cell_length_c 4.28270000 _cell_angle_alpha 63.52148000 _cell_angle_beta 90.01378000 _cell_angle_gamma 75.09295000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 43.65467257 _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 0.50492874 0.44663005 0.53402927 1 C C1 1 0.00519342 0.44668211 0.03398575 1 C C2 1 0.75581772 0.94660228 0.11726150 1 C C3 1 0.56748929 0.32078850 -0.06966815 1 C C4 1 0.31818232 0.82078322 0.34693288 1 C C5 1 0.81797825 0.82084480 0.84687575 1 C C6 1 0.06713681 0.32085056 0.43027074 1 C C7 1 0.25540316 0.94668067 0.61720117 1

C-141016-4064-45

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.53415000 _cell_length_b 2.45571000 _cell_length_c 6.45680000 _cell_angle_alpha 89.71569000 _cell_angle_beta 100.00357000 _cell_angle_gamma 91.48625000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 39.55735457 _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 0.23509484 0.33967754 0.95138232 1 C C1 1 0.34566020 0.33821424 0.18166436 1 C C2 1 0.51974079 0.83890828 0.51059931 1 C C3 1 0.68963232 0.34002117 0.84769836 1 C C4 1 0.40243416 0.83821103 0.28881818 1 C C5 1 0.57751568 0.33912815 0.61690627 1

C-152554-2594-46

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.05554000 _cell_length_b 2.42844000 _cell_length_c 5.78248000 _cell_angle_alpha 102.12164000 _cell_angle_beta 87.47448000 _cell_angle_gamma 89.86487000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 41.90676665 _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 0.63991358 0.19293471 0.52681973 1 C C1 1 0.97357722 0.52626800 0.19358162 1 C C2 1 0.41657593 0.30316488 0.74836803 1 C C3 1 0.08350789 -0.03015525 0.08178327 1 C C4 1 0.30684554 0.85961458 0.86023497 1 C C5 1 0.74984425 0.63651146 0.41502138 1

C-41276-8743-9

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48139000 _cell_length_b 3.68931000 _cell_length_c 4.21827000 _cell_angle_alpha 104.74373000 _cell_angle_beta 89.98782000 _cell_angle_gamma 109.64820000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 35.01590997 _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 0.60557488 0.26409238 0.69528046 1 C C1 1 0.86435529 0.78084579 0.26714978 1 C C2 1 0.40476909 -0.13395891 0.77081660 1 C C3 1 0.08629819 0.22617798 0.47336970 1 C C4 1 0.28610412 0.62432124 0.39817245 1 C C5 1 0.82645572 0.70895012 0.90169882 1

C-150733-156-18

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48061000 _cell_length_b 7.87103000 _cell_length_c 7.23135000 _cell_angle_alpha 90.75989000 _cell_angle_beta 80.14550000 _cell_angle_gamma 99.04415000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C22 _cell_volume 137.36561237 _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 0.38089229 0.67123903 0.92579497 1 C C1 1 0.48847821 0.51872812 0.56156700 1 C C2 1 0.84667128 0.06397416 0.40095238 1 C C3 1 0.32717292 0.86169419 0.22970326 1 C C4 1 0.21184679 0.07970083 0.68634224 1 C C5 1 0.77502670 0.19486257 0.67425535 1 C C6 1 0.47451382 0.35673211 0.42663392 1 C C7 1 0.03060933 1.03844803 0.02671748 1 C C8 1 0.13739633 0.36980399 0.11557522 1 C C9 1 1.09086386 0.99543845 0.86280116 1 C C10 1 0.61081779 0.41681566 0.21761345 1 C C11 1 0.63616485 0.68359114 0.43436366 1 C C12 1 0.29118244 0.69399574 0.13303296 1 C C13 1 0.70620142 0.61511962 0.22509317 1 C C14 1 0.90227720 0.25054950 0.46697907 1 C C15 1 0.21661912 0.34112447 0.93037014 1 C C16 1 0.25871073 -0.01314005 0.50069628 1 C C17 1 0.77568534 0.34027233 0.81377938 1 C C18 1 0.92516072 0.51459453 0.68537086 1 C C19 1 -0.10848787 0.97200005 0.21172313 1 C C20 1 0.91146827 0.64375445 0.83683333 1 C C21 1 0.19456534 0.79838158 0.43557128 1

C-148225-7911-67

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.45656000 _cell_length_b 6.24579000 _cell_length_c 7.55219000 _cell_angle_alpha 64.04786000 _cell_angle_beta 79.03084000 _cell_angle_gamma 79.72605000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C16 _cell_volume 101.69095395 _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 0.53497835 0.58366058 0.49475099 1 C C1 1 0.84779597 0.52378937 0.80035207 1 C C2 1 0.76748458 0.36430889 0.01535707 1 C C3 1 0.25436014 1.00116739 0.98461457 1 C C4 1 0.14233177 0.53625628 0.23561687 1 C C5 1 0.69168602 0.42658570 0.19382928 1 C C6 1 1.28459632 0.20294969 0.06302035 1 C C7 1 0.10039098 0.79800152 0.18862668 1 C C8 1 0.86309051 0.09194892 0.67273580 1 C C9 1 0.50072254 0.81997053 0.30425880 1 C C10 1 0.66459371 0.16089536 0.35426281 1 C C11 1 0.12817528 0.45756777 0.46178177 1 C C12 1 0.39147506 0.56465218 0.70056705 1 C C13 1 0.39024592 1.17710110 0.55317966 1 C C14 1 0.80904317 0.01677730 0.86961468 1 C C15 1 0.26859558 0.06567073 0.29245134 1

C-40134-7379-16

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47313000 _cell_length_b 6.12036000 _cell_length_c 3.23625000 _cell_angle_alpha 57.87094000 _cell_angle_beta 67.48046000 _cell_angle_gamma 78.30307000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 38.32015769 _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 -0.04413248 0.18336675 0.49594457 1 C C1 1 0.45686511 0.77392081 -0.09539068 1 C C2 1 0.77626633 0.40215396 0.63778449 1 C C3 1 0.13685123 0.40220803 0.91527279 1 C C4 1 0.95727232 0.62074846 1.05721141 1 C C5 1 0.45610789 0.03032259 0.64865012 1

C-72732-3061-34

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.45237000 _cell_length_b 4.54607000 _cell_length_c 6.07173000 _cell_angle_alpha 129.80100000 _cell_angle_beta 101.68508000 _cell_angle_gamma 105.58881000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 43.20220742 _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 1.06661496 0.48945166 0.33048368 1 C C1 1 0.52833618 0.21982123 0.51942840 1 C C2 1 0.03658692 0.29798320 0.45831447 1 C C3 1 0.40661101 0.35859242 1.14150466 1 C C4 1 0.49312614 1.02643290 0.64569864 1 C C5 1 0.15232969 0.15653359 0.83443604 1

C-73665-9416-44

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43172000 _cell_length_b 4.22640000 _cell_length_c 4.81742000 _cell_angle_alpha 82.22777000 _cell_angle_beta 75.30385000 _cell_angle_gamma 73.26336000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 45.75873644 _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 0.25903967 0.75006579 0.13391724 1 C C1 1 0.41028673 0.15878657 0.42168280 1 C C2 1 0.42709714 0.38539845 0.16184469 1 C C3 1 0.64405284 0.22465980 0.88684480 1 C C4 1 0.01684433 0.69637840 0.67464519 1 C C5 1 1.03230350 0.92309085 0.41499541 1 C C6 1 0.79727531 0.85744750 0.94971817 1 C C7 1 0.18419508 0.33173044 0.70253190 1

C-170875-296-17

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.42943000 _cell_length_b 2.61165000 _cell_length_c 10.19673000 _cell_angle_alpha 123.51245000 _cell_angle_beta 97.20300000 _cell_angle_gamma 89.69496000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 53.35603507 _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 0.09568437 0.63267381 0.26542609 1 C C1 1 0.46557893 0.02402185 1.01033546 1 C C2 1 0.38015152 0.58015395 0.84418343 1 C C3 1 0.12836919 0.29752626 0.34270900 1 C C4 1 0.21265651 0.69804987 0.51635473 1 C C5 1 -0.24553730 0.91001881 0.59753670 1 C C6 1 0.83923625 0.35720633 0.76342434 1 C C7 1 1.00806832 0.23384582 1.09167885 1

C-148248-8795-28

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43114000 _cell_length_b 5.82908000 _cell_length_c 8.39999000 _cell_angle_alpha 97.71484000 _cell_angle_beta 90.01148000 _cell_angle_gamma 78.24124000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C16 _cell_volume 115.44061929 _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 -0.12398251 0.57541578 0.49170565 1 C C1 1 0.12451448 0.07620080 0.44799290 1 C C2 1 0.37492813 0.57774145 0.57528905 1 C C3 1 0.88364575 0.55486050 -0.01019122 1 C C4 1 0.63151907 1.05816776 0.19610829 1 C C5 1 0.62754338 0.06949682 0.36399170 1 C C6 1 0.38370082 0.55455910 0.07321572 1 C C7 1 0.13264069 0.05610844 0.94568472 1 C C8 1 0.37744728 0.57079552 0.74152508 1 C C9 1 0.87989817 0.56520204 0.82432582 1 C C10 1 0.62565038 0.07387303 0.69768720 1 C C11 1 1.13357185 0.05367975 0.11232622 1 C C12 1 0.38252615 0.55859833 0.23999980 1 C C13 1 0.87908569 0.56609257 0.32403128 1 C C14 1 0.12447340 1.07671302 0.61452437 1 C C15 1 0.63092547 0.06016261 0.86265533 1

C-102877-398-25

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.07566000 _cell_length_b 4.20999000 _cell_length_c 4.85726000 _cell_angle_alpha 89.99511000 _cell_angle_beta 68.40037000 _cell_angle_gamma 77.36295000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 56.83634505 _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 0.43696488 0.56263119 0.71309244 1 C C1 1 0.43246982 0.89676811 0.71423789 1 C C2 1 0.43696488 1.06263119 0.46309244 1 C C3 1 0.43246982 0.39676811 0.96423789 1 C C4 1 0.43696488 0.56263119 0.21309244 1 C C5 1 0.43246982 0.89676811 0.21423789 1 C C6 1 0.43246982 0.39676811 0.46423789 1 C C7 1 0.43696488 0.06263119 -0.03690756 1

C-53808-9103-23

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.06781000 _cell_length_b 2.43059000 _cell_length_c 6.94503000 _cell_angle_alpha 79.47903000 _cell_angle_beta 58.38129000 _cell_angle_gamma 89.49091000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 43.12360794 _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 0.49978715 0.57656580 0.44862069 1 C C1 1 0.27858830 0.02145551 0.56038950 1 C C2 1 -0.16674433 0.90987669 0.78199482 1 C C3 1 0.61199868 0.35477873 -0.10625646 1 C C4 1 1.16647926 0.24322373 0.11529724 1 C C5 1 0.94518244 0.68813003 0.22703371 1

C-57152-4967-3

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.52024000 _cell_length_b 5.26513000 _cell_length_c 7.84618000 _cell_angle_alpha 83.92208000 _cell_angle_beta 92.93024000 _cell_angle_gamma 62.81621000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C22 _cell_volume 127.81889553 _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 0.91619919 0.88060006 0.15884110 1 C C1 1 0.25978017 0.77390401 0.31503627 1 C C2 1 0.85114490 0.63572734 0.11960983 1 C C3 1 0.51057059 0.14991567 0.20681894 1 C C4 1 0.34009094 0.09083752 0.52346747 1 C C5 1 0.73037557 0.55831710 0.28881971 1 C C6 1 0.06364861 -0.04125178 0.00507151 1 C C7 1 0.55904659 0.29187519 0.48775564 1 C C8 1 0.52099160 -0.07566450 0.80976744 1 C C9 1 -0.05729492 0.59354833 0.60677397 1 C C10 1 0.47637080 0.48567510 0.92484606 1 C C11 1 0.22960299 0.06059442 0.34081783 1 C C12 1 0.50539053 0.79828869 0.64972596 1 C C13 1 0.75203845 0.26525116 0.31884210 1 C C14 1 0.10887500 0.58429890 0.43109577 1 C C15 1 -0.06007012 0.30071380 0.60438126 1 C C16 1 0.21705263 0.38145714 1.04829893 1 C C17 1 0.50198014 0.74604643 0.97863112 1 C C18 1 0.91378088 0.93558623 0.82103410 1 C C19 1 1.05756034 0.15773950 0.77977368 1 C C20 1 0.95444785 0.26893119 0.94542304 1 C C21 1 0.22654416 0.65988643 0.73729879 1

C-76038-158-44

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.67338000 _cell_length_b 3.69444000 _cell_length_c 4.79724000 _cell_angle_alpha 105.16385000 _cell_angle_beta 105.18582000 _cell_angle_gamma 108.48300000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 55.20430349 _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 0.32952309 0.55852036 0.76932801 1 C C1 1 1.04909462 0.78414854 0.76935037 1 C C2 1 1.03512159 -0.08894809 0.08292837 1 C C3 1 0.11073504 1.09199434 0.61044485 1 C C4 1 0.64339908 0.87267760 0.39674365 1 C C5 1 0.65691568 0.74634489 1.08320137 1 C C6 1 0.58282545 0.56482390 0.55579051 1 C C7 1 0.36304974 0.09825585 0.39668108 1

C-56501-2516-38

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.50000000 _cell_length_b 4.25959000 _cell_length_c 5.44534000 _cell_angle_alpha 108.87653000 _cell_angle_beta 117.31391000 _cell_angle_gamma 89.97653000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 47.98925760 _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 -0.07884721 0.25893064 0.48718842 1 C C1 1 0.47562038 0.82412598 0.54048477 1 C C2 1 0.10213112 1.02877919 0.66638248 1 C C3 1 1.13651009 0.77993080 0.20083878 1 C C4 1 0.43136119 0.19348053 -0.00498085 1 C C5 1 0.39388834 0.44265521 0.46020933 1 C C6 1 0.61101955 -0.03535734 0.17516130 1 C C7 1 0.05564623 0.39819157 0.12034837 1

C-53836-3159-20

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.42975000 _cell_length_b 2.42983000 _cell_length_c 8.45268000 _cell_angle_alpha 94.42624000 _cell_angle_beta 87.48740000 _cell_angle_gamma 59.99367000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 42.88930700 _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 0.13735511 0.14356026 0.63953763 1 C C1 1 0.38276154 0.72552444 0.97924725 1 C C2 1 0.93659329 0.54426065 0.30579335 1 C C3 1 0.80401968 0.80954296 0.63905319 1 C C4 1 0.60327691 0.21100282 0.30591826 1 C C5 1 0.04925087 0.39237327 0.97945701 1

C-96719-5209-15

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48193000 _cell_length_b 4.57814000 _cell_length_c 3.74123000 _cell_angle_alpha 90.00754000 _cell_angle_beta 90.02241000 _cell_angle_gamma 122.81636000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 35.72606020 _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 0.94916294 0.11920514 0.10348600 1 C C1 1 0.74198956 0.41417559 0.60718659 1 C C2 1 0.15280703 0.82360352 0.60735612 1 C C3 1 0.44905359 0.11934983 0.87403055 1 C C4 1 0.24218569 0.41426975 0.37049456 1 C C5 1 0.65259930 0.82358417 0.37028428 1

C-56477-948-44

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43274000 _cell_length_b 4.60396000 _cell_length_c 5.87514000 _cell_angle_alpha 67.29355000 _cell_angle_beta 78.08046000 _cell_angle_gamma 74.51057000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 58.10071115 _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 0.38498616 1.13710632 0.24579309 1 C C1 1 0.71798967 0.80445545 0.91131833 1 C C2 1 0.21796258 0.30446606 0.41133132 1 C C3 1 0.13506409 0.88784674 0.99512266 1 C C4 1 0.88507235 0.63690761 0.74589943 1 C C5 1 0.46790527 0.55547104 0.66048808 1 C C6 1 0.63500043 0.38794980 0.49506624 1 C C7 1 0.96791605 0.05546598 0.16049795 1

C-141037-8469-37

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.46131000 _cell_length_b 3.39959000 _cell_length_c 5.31472000 _cell_angle_alpha 96.02759000 _cell_angle_beta 90.00460000 _cell_angle_gamma 111.13192000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 41.21626385 _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 0.20707289 0.34891710 0.40985235 1 C C1 1 1.03419037 1.00178315 0.60454863 1 C C2 1 0.66468818 0.26095690 0.00708394 1 C C3 1 0.17780561 0.28660698 0.13375916 1 C C4 1 0.63135213 0.19726608 0.73076509 1 C C5 1 -0.19661077 0.54352989 0.53685352 1

C-9590-2380-31

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.01979000 _cell_length_b 4.10165000 _cell_length_c 5.57016000 _cell_angle_alpha 81.57162000 _cell_angle_beta 60.33659000 _cell_angle_gamma 70.62933000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 56.54435849 _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 1.23404624 0.68762070 0.24604174 1 C C1 1 0.48429708 0.18780372 0.49633988 1 C C2 1 0.31977384 0.85582109 -0.00376611 1 C C3 1 0.57101112 0.35599939 0.24631055 1 C C4 1 -0.17868393 0.85614720 0.49648609 1 C C5 1 0.98292479 0.18742178 0.99606078 1 C C6 1 0.07137235 0.35629099 0.74664783 1 C C7 1 0.73437961 0.68790652 0.74647024 1

C-13931-57-9

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.91968000 _cell_length_b 3.63866000 _cell_length_c 4.81745000 _cell_angle_alpha 67.71952000 _cell_angle_beta 72.70130000 _cell_angle_gamma 68.75425000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 43.37356595 _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 0.94422251 0.40991818 0.31468110 1 C C1 1 -0.05260367 0.25296078 0.62294435 1 C C2 1 0.94864980 0.46732786 0.81496257 1 C C3 1 0.95103555 0.84781445 0.81410365 1 C C4 1 0.94299347 0.19561915 0.12260379 1 C C5 1 0.94018814 0.81517938 0.12353775 1

C-157699-5650-50

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.27246000 _cell_length_b 3.63142000 _cell_length_c 4.24107000 _cell_angle_alpha 89.99933000 _cell_angle_beta 130.42357000 _cell_angle_gamma 104.51940000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 36.22753021 _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 0.61644835 1.02940180 1.02968266 1 C C1 1 0.04146656 0.79324240 0.60349879 1 C C2 1 0.82865936 0.41157215 0.65819867 1 C C3 1 0.82913724 0.41120847 0.97538699 1 C C4 1 0.61631464 0.02965628 0.39090584 1 C C5 1 1.04143525 0.79291500 0.24259275 1

C-102909-4745-35

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.77106000 _cell_length_b 2.98773000 _cell_length_c 4.78435000 _cell_angle_alpha 106.97232000 _cell_angle_beta 60.65650000 _cell_angle_gamma 106.52263000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 56.03672716 _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 0.43626640 0.23827275 0.23197100 1 C C1 1 0.78684246 0.61032574 0.58384084 1 C C2 1 0.29024993 0.36436954 0.08593157 1 C C3 1 0.93947348 -0.00694144 0.73414404 1 C C4 1 0.27502498 0.20598087 0.57146169 1 C C5 1 0.77642281 0.20607502 0.07034772 1 C C6 1 0.45123646 0.39740718 0.74639492 1 C C7 1 -0.04999032 0.39744803 0.24747642 1

C-113045-1591-52

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.45419000 _cell_length_b 4.81356000 _cell_length_c 5.07346000 _cell_angle_alpha 94.68563000 _cell_angle_beta 104.02185000 _cell_angle_gamma 120.68118000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 48.47152624 _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 0.71847134 0.50057434 0.41385249 1 C C1 1 -0.17501360 0.03613796 0.55270344 1 C C2 1 0.98803029 0.29803437 0.35800189 1 C C3 1 0.63511900 0.11389453 0.02394897 1 C C4 1 0.17592975 0.22273650 0.88768314 1 C C5 1 1.24161717 0.74983412 -0.03141641 1 C C6 1 0.09648310 0.83372193 0.49891143 1 C C7 1 0.56620025 0.58701644 0.94409745 1

C-189738-7344-24

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.42456000 _cell_length_b 4.20752000 _cell_length_c 4.20376000 _cell_angle_alpha 88.51330000 _cell_angle_beta 89.99062000 _cell_angle_gamma 90.01703000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 42.86973448 _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 0.94193472 0.16389442 0.45606550 1 C C1 1 0.44199118 0.31883752 0.48609639 1 C C2 1 0.44187483 0.72483909 0.89514407 1 C C3 1 0.94183804 -0.24285358 1.04992894 1 C C4 1 0.44186912 0.66566996 0.54793698 1 C C5 1 0.94199550 0.81684449 0.39681641 1

C-126134-7012-32

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.65588000 _cell_length_b 4.81880000 _cell_length_c 4.37836000 _cell_angle_alpha 73.05701000 _cell_angle_beta 55.69324000 _cell_angle_gamma 91.77155000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 42.90577020 _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 0.44320944 0.87443244 0.96670486 1 C C1 1 0.78904089 0.56495919 0.62119110 1 C C2 1 0.00279536 0.37390922 0.40742795 1 C C3 1 0.06056711 0.87370350 0.34970097 1 C C4 1 0.40641440 0.56452942 1.00384546 1 C C5 1 0.84733410 0.06511553 0.56273866 1

C-40108-9032-1

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.42407000 _cell_length_b 5.34057000 _cell_length_c 7.03601000 _cell_angle_alpha 111.59339000 _cell_angle_beta 122.61503000 _cell_angle_gamma 89.93076000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 69.04229808 _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 0.65300708 0.67206778 0.56528024 1 C C1 1 0.87833610 0.50090694 0.70883275 1 C C2 1 -0.12661739 0.98205852 0.70558777 1 C C3 1 0.10750523 0.13489831 0.21664375 1 C C4 1 0.87889636 0.58581588 0.39050547 1 C C5 1 0.65474144 0.75730847 0.24731298 1 C C6 1 0.65981059 0.27608006 0.25041901 1 C C7 1 0.42769919 0.39092887 0.74080092 1 C C8 1 0.42701303 0.12342657 0.74002389 1 C C9 1 0.10660307 -0.13247351 0.21588371 1

C-57129-5279-56

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.52334000 _cell_length_b 5.16581000 _cell_length_c 4.45588000 _cell_angle_alpha 97.16469000 _cell_angle_beta 97.51856000 _cell_angle_gamma 123.80744000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 46.45093711 _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 -0.03150397 0.75325429 0.90173717 1 C C1 1 0.07753699 0.27183822 0.93434462 1 C C2 1 0.68981466 0.98505279 0.36285131 1 C C3 1 -0.18352519 0.47208449 0.05529805 1 C C4 1 1.16981824 0.65197359 0.39489155 1 C C5 1 1.09641628 0.24163609 0.59353139 1 C C6 1 0.70732622 0.95348029 0.02224190 1 C C7 1 0.61727678 0.57521903 0.56216342 1

C-193924-4401-5

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.51306000 _cell_length_b 4.11173000 _cell_length_c 4.19062000 _cell_angle_alpha 60.61641000 _cell_angle_beta 72.31688000 _cell_angle_gamma 90.00192000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 35.36413929 _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 0.65314440 0.77294414 0.93874551 1 C C1 1 0.26931773 1.01629759 0.71440678 1 C C2 1 0.65316336 0.40409896 0.93863510 1 C C3 1 0.46058417 0.72915840 0.32686595 1 C C4 1 0.46085294 0.05993864 0.32655189 1 C C5 1 0.26905520 0.38468487 0.71467528 1

C-145366-5636-38

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48847000 _cell_length_b 3.71439000 _cell_length_c 8.48012000 _cell_angle_alpha 83.65219000 _cell_angle_beta 98.45792000 _cell_angle_gamma 70.40327000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 71.95637011 _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 0.26090575 0.85306699 0.71221167 1 C C1 1 0.08037683 0.76430707 0.26548775 1 C C2 1 0.37942865 0.51006423 0.60960927 1 C C3 1 0.93956518 -0.12681291 1.08763130 1 C C4 1 -0.27416820 0.53834045 0.33118792 1 C C5 1 -0.04031589 0.10814961 0.36801812 1 C C6 1 0.61453667 1.07946851 0.64651354 1 C C7 1 0.55764695 1.01450088 0.47130163 1 C C8 1 0.40411236 0.74398445 0.89007837 1 C C9 1 0.78163905 0.60393959 0.50631095 1 C C10 1 1.04608321 0.54081486 0.96973650 1 C C11 1 1.29737903 0.07657497 1.00796639 1

C-134177-945-52

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48693000 _cell_length_b 4.06131000 _cell_length_c 4.69629000 _cell_angle_alpha 105.99260000 _cell_angle_beta 90.00855000 _cell_angle_gamma 89.99509000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 45.59763529 _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 0.44983229 0.50256181 0.32344480 1 C C1 1 0.44969877 0.53376310 0.85653951 1 C C2 1 0.44991294 0.26965373 0.01615260 1 C C3 1 0.94979708 1.07609434 0.55423281 1 C C4 1 -0.05024690 0.73511196 0.97143343 1 C C5 1 0.94980575 0.72759343 0.31829076 1 C C6 1 -0.05006492 0.06826414 0.90120650 1 C C7 1 0.44963280 0.30154519 0.54920761 1

C-102866-2261-17

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47350000 _cell_length_b 4.80361000 _cell_length_c 5.94056000 _cell_angle_alpha 74.14975000 _cell_angle_beta 90.00356000 _cell_angle_gamma 104.92133000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 65.42313111 _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 0.24842532 0.17599598 0.31592636 1 C C1 1 0.52929299 0.73269157 0.25893943 1 C C2 1 0.19602676 0.06604745 -0.07439730 1 C C3 1 0.91479883 0.50932643 -0.01737304 1 C C4 1 1.06742128 0.81511646 0.80251586 1 C C5 1 1.12653757 0.92788784 0.18972966 1 C C6 1 0.79317361 0.26122355 0.85637071 1 C C7 1 0.73434924 0.14841444 0.46907553 1 C C8 1 0.45950400 0.59455196 0.52308728 1 C C9 1 0.40081544 0.48174831 0.13579349 1 C C10 1 -0.13763366 0.39934640 0.59221005 1 C C11 1 0.58140192 0.84269801 0.64933237 1

C-126169-9026-28

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43109000 _cell_length_b 3.92237000 _cell_length_c 4.69830000 _cell_angle_alpha 95.94650000 _cell_angle_beta 105.56848000 _cell_angle_gamma 90.41070000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 42.89669556 _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 0.82866072 0.73637749 0.04830404 1 C C1 1 0.60852670 1.18316016 0.60536903 1 C C2 1 0.16243181 0.07081567 0.71571706 1 C C3 1 1.27491352 -0.15070351 -0.06181352 1 C C4 1 0.49638060 0.40595647 0.38359636 1 C C5 1 -0.05757286 0.51844692 0.27316453 1

C-170886-315-3

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.50364000 _cell_length_b 3.29659000 _cell_length_c 7.11360000 _cell_angle_alpha 113.56413000 _cell_angle_beta 89.72631000 _cell_angle_gamma 112.17987000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 49.08965200 _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 -0.18762295 0.15580513 0.25518193 1 C C1 1 0.18888439 0.88027142 0.62078139 1 C C2 1 0.82694005 0.16365239 0.62056472 1 C C3 1 0.55342576 0.63981504 0.09747983 1 C C4 1 0.91476993 0.35595281 1.09744222 1 C C5 1 0.92958457 0.36368761 0.46268200 1 C C6 1 1.09003934 0.69537585 0.79370268 1 C C7 1 0.65151900 0.82542644 0.92455494 1

C-145321-8105-18

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.40857000 _cell_length_b 9.36545000 _cell_length_c 7.37801000 _cell_angle_alpha 135.93511000 _cell_angle_beta 99.25546000 _cell_angle_gamma 90.35393000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C16 _cell_volume 112.42816766 _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 0.48915349 0.04528449 0.73802859 1 C C1 1 0.11783875 0.54942820 0.00657164 1 C C2 1 0.16915190 0.12561445 0.09556004 1 C C3 1 0.88803451 0.60858505 0.54804396 1 C C4 1 0.65222153 0.67720046 0.07248594 1 C C5 1 0.72060632 0.97651693 0.21304723 1 C C6 1 0.78718899 0.90215390 0.33809560 1 C C7 1 1.25625425 0.10440499 0.27942471 1 C C8 1 -0.07412136 1.00377874 0.61027471 1 C C9 1 0.96632267 0.36351921 0.71070346 1 C C10 1 -0.23365796 0.54563268 0.30019928 1 C C11 1 0.61522471 0.10914643 0.98658807 1 C C12 1 0.39888286 0.28980700 0.57515818 1 C C13 1 0.58963141 0.75169930 0.94782412 1 C C14 1 0.21137705 0.52923997 0.19123009 1 C C15 1 0.45247789 0.65036741 0.67584168 1

C-184076-5045-26

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.42848000 _cell_length_b 5.47893000 _cell_length_c 6.51390000 _cell_angle_alpha 86.43806000 _cell_angle_beta 90.00079000 _cell_angle_gamma 89.98031000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C14 _cell_volume 86.50307990 _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 0.58602355 0.27566594 0.69673692 1 C C1 1 0.58588314 0.24007714 0.46997065 1 C C2 1 0.08580996 0.66118707 0.62757642 1 C C3 1 0.08521450 -0.06115081 0.10370374 1 C C4 1 0.08591966 0.42421017 0.76272941 1 C C5 1 0.58610797 0.46899706 0.33026166 1 C C6 1 0.58533613 0.96420952 0.00300488 1 C C7 1 1.08585880 0.61148868 0.39443777 1 C C8 1 0.58550564 0.01917961 0.78574972 1 C C9 1 0.58643352 0.45127160 0.09821112 1 C C10 1 0.58555964 0.82809189 0.63816856 1 C C11 1 0.08636344 0.44850968 0.99240048 1 C C12 1 0.58517387 0.97806740 0.42765112 1 C C13 1 1.08522569 0.88197875 0.32260626 1

C-76018-5190-18

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48056000 _cell_length_b 3.97819000 _cell_length_c 7.41001000 _cell_angle_alpha 97.05721000 _cell_angle_beta 80.30824000 _cell_angle_gamma 90.02051000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 71.51785733 _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 -0.10588717 0.26018876 0.49782762 1 C C1 1 0.29597662 1.05644194 0.70692700 1 C C2 1 0.66469500 0.79627554 0.96744888 1 C C3 1 0.39661311 0.02598811 0.49241715 1 C C4 1 0.55488397 -0.04574220 0.17919503 1 C C5 1 0.15044865 0.28259228 -0.00515935 1 C C6 1 0.97055946 0.49305050 0.34533932 1 C C7 1 0.68612280 0.43532296 0.92644853 1 C C8 1 0.20360532 -0.06664124 0.89094284 1 C C9 1 0.79073003 0.27822080 0.71862166 1 C C10 1 1.05133001 0.19008757 0.18657094 1 C C11 1 0.47296782 0.72404319 0.34029808 1

C-47654-5863-7

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47393000 _cell_length_b 4.80340000 _cell_length_c 4.28067000 _cell_angle_alpha 116.47249000 _cell_angle_beta 89.99539000 _cell_angle_gamma 104.92253000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 43.61044673 _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 -0.03203018 0.43027341 1.07460388 1 C C1 1 0.71772847 0.93031473 0.49131287 1 C C2 1 0.46781828 0.43034175 0.57461781 1 C C3 1 0.65480027 0.80441675 0.76182326 1 C C4 1 -0.09508062 0.30444844 0.67838659 1 C C5 1 0.21776577 0.93027527 0.99130193 1 C C6 1 1.15479449 0.80437252 0.26183047 1 C C7 1 0.40508581 0.30436874 0.17834858 1

C-28213-8691-41

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43103000 _cell_length_b 3.92086000 _cell_length_c 4.65415000 _cell_angle_alpha 83.38365000 _cell_angle_beta 74.87607000 _cell_angle_gamma 89.72510000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 42.52556868 _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 0.42267812 0.27703925 0.25371613 1 C C1 1 1.20278797 0.72526970 0.69516525 1 C C2 1 0.53612834 0.05850182 0.02873097 1 C C3 1 0.08982643 0.94405631 -0.07998135 1 C C4 1 -0.24332334 0.61236768 0.58563627 1 C C5 1 0.86881968 0.39012684 0.36301753 1

C-130520-8193-35

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.42912000 _cell_length_b 3.03561000 _cell_length_c 5.86299000 _cell_angle_alpha 86.15877000 _cell_angle_beta 101.55720000 _cell_angle_gamma 89.11316000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 42.24270933 _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 0.45579006 0.62430015 0.31854217 1 C C1 1 0.89956188 0.73228627 0.20651108 1 C C2 1 0.12245631 0.29094414 0.65186947 1 C C3 1 0.56622711 0.39886483 0.53983200 1 C C4 1 -0.21087517 -0.04227840 -0.01477875 1 C C5 1 0.23289563 0.06564228 0.87318378 1

C-96700-8739-16

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.03722000 _cell_length_b 2.42835000 _cell_length_c 5.84375000 _cell_angle_alpha 78.63420000 _cell_angle_beta 93.47809000 _cell_angle_gamma 88.64871000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 42.14929696 _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 1.03238772 0.61827008 0.40121766 1 C C1 1 0.80768173 0.72824124 0.18017861 1 C C2 1 0.69911451 0.28494151 0.06787023 1 C C3 1 0.47440851 0.39491267 0.84683118 1 C C4 1 0.14100358 0.06157606 0.51351258 1 C C5 1 0.36579266 0.95160669 0.73453627 1

C-152554-2594-5

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43173000 _cell_length_b 3.17133000 _cell_length_c 6.46585000 _cell_angle_alpha 74.90961000 _cell_angle_beta 88.70821000 _cell_angle_gamma 64.55842000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 43.24654605 _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 0.17426237 0.38949760 0.78214423 1 C C1 1 0.06512941 0.60629857 0.55967935 1 C C2 1 0.39961419 -0.06308941 0.22649382 1 C C3 1 -0.26912957 1.27535376 0.89298004 1 C C4 1 0.50969836 0.71808692 0.44886681 1 C C5 1 0.84319584 0.05109397 0.11504856 1

C-34645-8087-30

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.67095000 _cell_length_b 4.75994000 _cell_length_c 4.22653000 _cell_angle_alpha 62.20689000 _cell_angle_beta 60.35226000 _cell_angle_gamma 47.82825000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 59.19909604 _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 1.07589473 0.59611510 0.04261214 1 C C1 1 0.23501222 0.30924993 0.33181989 1 C C2 1 0.54825882 0.31253967 0.32676256 1 C C3 1 0.10432121 0.07178277 0.56547411 1 C C4 1 0.26370285 0.78503486 0.85462349 1 C C5 1 0.55132832 0.62498008 1.01763790 1 C C6 1 0.78808539 0.75588196 0.87995974 1 C C7 1 0.79071136 0.06866864 0.57121418 1

C-145302-9438-10

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.44714000 _cell_length_b 7.52422000 _cell_length_c 6.16126000 _cell_angle_alpha 85.45455000 _cell_angle_beta 89.98268000 _cell_angle_gamma 80.64319000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C16 _cell_volume 111.57557233 _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 0.72604324 0.52110457 0.01940302 1 C C1 1 0.13339062 0.70884627 0.73486355 1 C C2 1 1.00628052 -0.03154969 1.01623852 1 C C3 1 0.35278374 0.27049133 0.43251371 1 C C4 1 0.17376346 0.62792802 0.95819982 1 C C5 1 0.26289221 0.45151893 0.37306738 1 C C6 1 0.99165122 0.98896552 0.42976972 1 C C7 1 0.60838597 0.76059271 0.64491890 1 C C8 1 0.36450924 0.24836947 0.94959358 1 C C9 1 0.81791688 0.33897392 -0.04309766 1 C C10 1 0.61747004 0.74593867 0.25201572 1 C C11 1 0.90187953 0.17016315 0.44510656 1 C C12 1 0.10003553 0.78215751 0.11331923 1 C C13 1 0.54802185 0.87735909 0.43715362 1 C C14 1 0.46127685 0.05687767 -0.02180598 1 C C15 1 0.71861699 0.53859815 0.29032750 1

C-80155-5756-50

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43156000 _cell_length_b 4.54285000 _cell_length_c 5.93823000 _cell_angle_alpha 67.45467000 _cell_angle_beta 93.47582000 _cell_angle_gamma 76.89016000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 58.20332006 _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 0.05041597 0.32666612 0.14199768 1 C C1 1 1.30029009 0.82641153 0.89089238 1 C C2 1 0.55045038 0.32674219 0.64217703 1 C C3 1 0.80024687 0.82652250 0.39092001 1 C C4 1 0.63360868 0.15961820 0.22457701 1 C C5 1 0.88371515 0.65983430 -0.02414882 1 C C6 1 0.38369688 0.65989631 0.47584968 1 C C7 1 0.13367778 0.15958706 0.72467293 1

C-145340-6787-25

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.39588000 _cell_length_b 3.39677000 _cell_length_c 4.11472000 _cell_angle_alpha 78.52903000 _cell_angle_beta 101.45168000 _cell_angle_gamma 86.11709000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 45.30450187 _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 -0.00033275 0.42094675 0.13784114 1 C C1 1 0.73987915 0.20018362 0.35201205 1 C C2 1 0.41181205 1.00953533 0.79645524 1 C C3 1 1.02878052 0.87198099 0.58658419 1 C C4 1 0.76788897 0.65183973 0.80007811 1 C C5 1 0.35637344 0.06535292 0.14101747 1 C C6 1 0.54757982 0.39215051 0.58597413 1 C C7 1 0.21976370 0.68199845 0.35132657 1

C-150731-2921-35

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.46404000 _cell_length_b 4.48656000 _cell_length_c 9.66909000 _cell_angle_alpha 104.16229000 _cell_angle_beta 88.53314000 _cell_angle_gamma 92.83224000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C18 _cell_volume 103.50690381 _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 0.12376106 0.35162973 0.70393663 1 C C1 1 0.62169012 0.43860862 0.62835487 1 C C2 1 0.62575382 0.46470809 0.92805617 1 C C3 1 0.55364801 1.27093592 0.46841023 1 C C4 1 0.66796581 0.80542615 0.63079781 1 C C5 1 0.62915939 0.50734576 0.37842168 1 C C6 1 0.13186384 0.93084723 0.85910890 1 C C7 1 0.77711903 0.79734471 0.47995333 1 C C8 1 0.62407024 0.53649875 0.09133582 1 C C9 1 0.10838242 0.16547188 0.17725101 1 C C10 1 1.12710793 0.46241338 0.28372799 1 C C11 1 0.08366747 -0.04574064 0.26318481 1 C C12 1 0.15429903 0.97676707 0.70684433 1 C C13 1 0.01141961 1.05887859 0.42220397 1 C C14 1 0.12546746 0.65206529 0.17986694 1 C C15 1 0.61551316 0.19188514 0.09029183 1 C C16 1 0.62945109 0.09939234 -0.07191760 1 C C17 1 1.12940340 0.56088240 0.85828517 1

C-28246-1719-3

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47789000 _cell_length_b 2.47797000 _cell_length_c 6.31122000 _cell_angle_alpha 101.29470000 _cell_angle_beta 78.69159000 _cell_angle_gamma 120.01395000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 32.68498584 _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 0.29323785 0.32570976 0.13492522 1 C C1 1 0.73620437 0.87740292 0.79951175 1 C C2 1 0.51743555 0.10247221 0.46491217 1 C C3 1 0.59974684 1.02085707 0.21793809 1 C C4 1 0.82205848 0.79570727 0.54828978 1 C C5 1 0.37478241 0.23904747 0.88385728 1

C-152583-4955-28

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.46841000 _cell_length_b 3.32700000 _cell_length_c 10.23067000 _cell_angle_alpha 128.94639000 _cell_angle_beta 97.15873000 _cell_angle_gamma 100.24796000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 61.15572257 _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 0.39991823 0.00852920 0.53055533 1 C C1 1 0.79556288 0.79944879 0.42390514 1 C C2 1 0.10713676 0.36766249 0.01034634 1 C C3 1 0.32029381 -0.08200871 0.66336117 1 C C4 1 0.97348178 0.77772476 0.83691955 1 C C5 1 0.45277098 0.50787351 0.83677030 1 C C6 1 0.67285705 0.63365707 0.00966994 1 C C7 1 0.63017122 0.48595983 0.24978098 1 C C8 1 0.02634647 0.27695876 0.14317292 1 C C9 1 0.75501933 0.65227640 0.66418544 1

C-189711-9707-16

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47762000 _cell_length_b 2.47744000 _cell_length_c 6.30996000 _cell_angle_alpha 101.33386000 _cell_angle_beta 90.01173000 _cell_angle_gamma 59.96981000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 32.65784139 _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 0.64236980 0.38012296 0.65503748 1 C C1 1 0.94821796 0.76886219 0.73822514 1 C C2 1 0.41973357 0.82493199 0.32456046 1 C C3 1 -0.13418191 -0.06491885 0.98924213 1 C C4 1 0.72493483 1.21439638 0.40786450 1 C C5 1 0.50456465 0.65752583 0.07348448 1

C-194797-5170-34

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.41667000 _cell_length_b 3.61313000 _cell_length_c 11.26878000 _cell_angle_alpha 67.20648000 _cell_angle_beta 81.03972000 _cell_angle_gamma 60.66152000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C18 _cell_volume 111.69846459 _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 0.17785730 1.16793936 0.98873644 1 C C1 1 0.28760515 -0.08882397 0.63483936 1 C C2 1 0.75510280 0.73654953 0.57983859 1 C C3 1 1.01374144 -0.06526748 0.84858674 1 C C4 1 0.78604989 -0.23825853 0.79391100 1 C C5 1 0.80846933 0.33122442 0.89812541 1 C C6 1 0.32753807 0.50865976 0.96087704 1 C C7 1 0.31098864 0.07074678 0.74020022 1 C C8 1 0.25748280 0.39688864 0.41776515 1 C C9 1 0.37607698 0.70556974 0.04943872 1 C C10 1 0.84676898 0.98808648 0.22296275 1 C C11 1 0.07872814 0.59677261 0.68842428 1 C C12 1 0.20851295 0.82618339 0.31410219 1 C C13 1 0.65218775 0.45096319 0.16109126 1 C C14 1 0.94574042 0.35299904 0.53049025 1 C C15 1 0.03751801 0.21023660 0.36023385 1 C C16 1 0.70580128 0.64481177 0.24944230 1 C C17 1 0.72582916 0.16408627 0.47344254 1

C-80144-1745-24

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.73471000 _cell_length_b 3.42626000 _cell_length_c 4.54740000 _cell_angle_alpha 71.33128000 _cell_angle_beta 103.41524000 _cell_angle_gamma 136.43151000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 48.16838119 _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 0.04968275 0.33493524 0.50983900 1 C C1 1 0.55009591 0.00254021 0.87392323 1 C C2 1 0.70177173 0.29370711 0.53973969 1 C C3 1 0.82993384 0.92161769 0.03979381 1 C C4 1 -0.01822096 0.93484853 0.37370384 1 C C5 1 0.48133723 0.26660031 0.00974940 1 C C6 1 0.32983409 0.97598211 0.34392858 1 C C7 1 0.20159251 0.34763379 0.84375315 1

C-41288-1079-26

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.46403000 _cell_length_b 3.39393000 _cell_length_c 5.28107000 _cell_angle_alpha 93.01738000 _cell_angle_beta 90.00775000 _cell_angle_gamma 111.30690000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 41.07965485 _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 0.29568762 0.85975196 0.11169283 1 C C1 1 0.74169967 0.75573922 0.71010722 1 C C2 1 0.32977362 0.92912110 0.38708113 1 C C3 1 -0.07601860 0.11726487 0.51209533 1 C C4 1 0.77875667 0.82461583 0.98519097 1 C C5 1 0.14813122 0.56954861 0.58363273 1

C-76030-274-23

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.84358000 _cell_length_b 4.10657000 _cell_length_c 4.14508000 _cell_angle_alpha 88.51908000 _cell_angle_beta 71.45448000 _cell_angle_gamma 71.86588000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 58.75267935 _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 0.76142773 0.93370193 0.57463073 1 C C1 1 0.26764267 0.46005503 0.54962162 1 C C2 1 0.63288314 0.22479891 0.41593881 1 C C3 1 -0.04908792 0.22214051 0.10450992 1 C C4 1 0.63326003 0.77510028 0.86580292 1 C C5 1 0.95135132 0.46457607 0.86291041 1 C C6 1 0.26725052 0.91002507 0.09926762 1 C C7 1 0.13839380 0.74815919 0.38775076 1

C-47650-9988-24

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.42686000 _cell_length_b 5.64400000 _cell_length_c 9.56555000 _cell_angle_alpha 117.06107000 _cell_angle_beta 97.24785000 _cell_angle_gamma 102.45418000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C16 _cell_volume 110.07719203 _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 0.78584660 0.83755464 0.13696668 1 C C1 1 1.06693735 0.66346642 0.88155179 1 C C2 1 -0.06707892 -0.04616324 0.30841641 1 C C3 1 0.68567669 0.08358984 0.68076463 1 C C4 1 0.32116301 0.53229562 0.50928265 1 C C5 1 0.93407656 0.24654159 0.01032225 1 C C6 1 0.51028349 0.02452888 0.39215936 1 C C7 1 0.21480226 0.78160210 1.05314247 1 C C8 1 0.31040473 0.40474321 0.61842697 1 C C9 1 0.48935779 0.59185365 0.79780746 1 C C10 1 0.77602688 0.51847053 0.43115673 1 C C11 1 0.65302336 0.43982612 0.26528137 1 C C12 1 0.35894483 0.18015694 0.92548005 1 C C13 1 0.23182884 0.09821631 0.75910281 1 C C14 1 1.07901550 0.37474960 0.18053818 1 C C15 1 0.69226044 0.21118369 0.57156549 1

C-126136-4977-44

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47366000 _cell_length_b 6.85843000 _cell_length_c 6.31470000 _cell_angle_alpha 75.22466000 _cell_angle_beta 112.97842000 _cell_angle_gamma 110.93293000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C14 _cell_volume 91.28557562 _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 0.99131185 0.84947103 0.19313557 1 C C1 1 0.54308499 0.27486879 0.81209546 1 C C2 1 -0.04209948 0.27113413 0.23758172 1 C C3 1 0.44141422 0.93782781 0.05414721 1 C C4 1 1.24552942 0.12738516 0.67102454 1 C C5 1 0.45649073 0.82542669 0.68151373 1 C C6 1 -0.21257575 0.61101792 0.22464239 1 C C7 1 0.26653462 0.59733230 0.71260142 1 C C8 1 0.15122297 0.91137043 0.79227292 1 C C9 1 0.19048961 0.50356167 0.23453854 1 C C10 1 0.32074369 0.95235000 0.42251755 1 C C11 1 0.97289633 0.09891459 0.43049507 1 C C12 1 0.67203235 0.17790963 0.04046793 1 C C13 1 0.69558882 0.49681044 0.74074025 1

C-92132-9617-34

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.46100000 _cell_length_b 3.35700000 _cell_length_c 5.88314000 _cell_angle_alpha 115.48699000 _cell_angle_beta 97.89572000 _cell_angle_gamma 89.28037000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 61.03389854 _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 0.08897687 0.81435468 0.41348091 1 C C1 1 0.77507340 0.75611930 0.54898740 1 C C2 1 0.89874365 1.02184928 0.24654279 1 C C3 1 0.20252801 0.35501910 0.24380513 1 C C4 1 0.46420133 0.08161113 0.55517400 1 C C5 1 0.83887562 0.66591315 0.97372530 1 C C6 1 0.52030566 0.28972308 0.85393673 1 C C7 1 0.15785369 0.31695607 0.97020942 1 C C8 1 0.58119648 0.29790798 0.39031483 1 C C9 1 -0.15524592 -0.06115158 0.83314139 1

C-90849-4956-7

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.45740000 _cell_length_b 3.66121000 _cell_length_c 6.47599000 _cell_angle_alpha 80.07362000 _cell_angle_beta 100.91918000 _cell_angle_gamma 70.42160000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 52.12112877 _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 0.31095894 0.15864042 0.54969883 1 C C1 1 0.73664564 0.68152366 0.92374565 1 C C2 1 0.90952091 0.28452069 0.87185050 1 C C3 1 1.15440431 1.04492241 0.12040184 1 C C4 1 0.61965973 0.20342768 0.20765272 1 C C5 1 0.44702757 1.12391965 0.78593079 1 C C6 1 0.75708610 0.16333640 0.44461577 1 C C7 1 0.32742619 0.64677799 0.07021340 1

C-80166-8785-26

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.28563000 _cell_length_b 3.28367000 _cell_length_c 5.41103000 _cell_angle_alpha 127.34679000 _cell_angle_beta 84.87963000 _cell_angle_gamma 98.44571000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 45.90689825 _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 0.93438598 0.16413884 0.71730529 1 C C1 1 0.43430958 -0.01566058 0.03807418 1 C C2 1 0.29573456 0.52610904 0.71757193 1 C C3 1 0.06677745 0.25705198 0.21722213 1 C C4 1 0.79568734 0.34639915 0.03782837 1 C C5 1 0.70529580 0.89511984 0.21750316 1 C C6 1 0.20525326 0.71530968 0.53790745 1 C C7 1 0.56665574 1.07727495 0.53808789 1

C-148234-7928-53

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48446000 _cell_length_b 4.67519000 _cell_length_c 4.08768000 _cell_angle_alpha 83.30616000 _cell_angle_beta 90.00346000 _cell_angle_gamma 105.43593000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 45.43129855 _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 0.22525930 1.01254292 0.34649492 1 C C1 1 0.06780164 0.69749200 0.52710636 1 C C2 1 0.56896150 0.69957400 0.75293739 1 C C3 1 0.28489019 0.12790349 -0.00935118 1 C C4 1 0.45606203 0.46939706 0.05965463 1 C C5 1 0.79753557 0.15647079 0.46566362 1 C C6 1 0.95693890 0.47152911 0.28418048 1 C C7 1 0.74097776 0.04161943 0.82114207 1

C-73629-2757-2

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.42940000 _cell_length_b 6.04075000 _cell_length_c 7.22922000 _cell_angle_alpha 122.94759000 _cell_angle_beta 106.17709000 _cell_angle_gamma 82.46982000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 85.47610190 _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 0.01844160 0.21308847 0.82634670 1 C C1 1 0.35182026 0.87981510 0.49298882 1 C C2 1 0.37088029 0.89832606 1.01207617 1 C C3 1 0.70426187 0.56492911 0.67877587 1 C C4 1 1.12909456 0.43548167 1.04816979 1 C C5 1 0.25973881 0.67618622 0.79011743 1 C C6 1 0.03758893 0.23159108 0.34545166 1 C C7 1 0.46241435 0.10213371 0.71483792 1 C C8 1 0.68510928 0.54646569 0.15966159 1 C C9 1 0.92639224 0.00953692 0.12344677 1 C C10 1 0.79578544 0.76886482 0.38148132 1 C C11 1 0.59310498 0.34280094 0.45682066 1

C-177276-5156-25

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.45361000 _cell_length_b 7.01743000 _cell_length_c 7.35441000 _cell_angle_alpha 105.91425000 _cell_angle_beta 91.30001000 _cell_angle_gamma 122.76718000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C16 _cell_volume 100.07981808 _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 0.85857397 0.11198119 0.67371650 1 C C1 1 0.84484101 0.80061146 0.39277212 1 C C2 1 0.50931525 0.37282290 0.28646954 1 C C3 1 -0.28770082 0.65728153 0.86726738 1 C C4 1 0.52716623 0.17690192 -0.02246101 1 C C5 1 0.56388064 0.54712724 0.65133523 1 C C6 1 0.61032859 0.93597455 0.14485237 1 C C7 1 0.31779738 0.73128474 0.96067551 1 C C8 1 0.04660472 0.17747043 0.08764373 1 C C9 1 0.45698659 0.85629806 0.52581999 1 C C10 1 1.12491122 0.95591661 0.26828790 1 C C11 1 0.43116739 0.14637457 0.79041453 1 C C12 1 0.20768634 0.63147368 0.57242238 1 C C13 1 0.45474742 0.21013580 0.41361666 1 C C14 1 0.06891460 0.26672959 0.54394645 1 C C15 1 0.25858886 0.52951104 0.34635863 1