Datasets:

albertvillanova

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carbon_24

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C-136210-9760-15

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48285000 _cell_length_b 3.74782000 _cell_length_c 3.84070000 _cell_angle_alpha 89.98239000 _cell_angle_beta 89.99775000 _cell_angle_gamma 90.00998000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 35.73876700 _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 0.82256793 0.52381831 0.05187601 1 C C1 1 0.32242959 0.28788679 0.05202424 1 C C2 1 0.82282497 0.79143808 0.34630088 1 C C3 1 0.82251000 0.52367283 0.64086373 1 C C4 1 0.32240213 0.28766942 0.64100959 1 C C5 1 0.32281838 1.02007496 0.34641945 1

C-141063-6212-2

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.46190000 _cell_length_b 4.23617000 _cell_length_c 8.90347000 _cell_angle_alpha 79.63882000 _cell_angle_beta 90.00562000 _cell_angle_gamma 90.01036000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C14 _cell_volume 91.34039924 _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 0.92935460 0.62023745 0.75159052 1 C C1 1 -0.07969189 0.09536752 0.54468615 1 C C2 1 0.91843443 0.82895670 0.44947814 1 C C3 1 0.41852710 0.61003739 0.25942051 1 C C4 1 0.41826602 0.24632888 0.30287348 1 C C5 1 0.91816083 1.05569093 0.29071771 1 C C6 1 0.92641288 0.97998109 0.71859200 1 C C7 1 0.41837791 0.63880373 0.43461588 1 C C8 1 0.42940528 0.46051743 0.76394974 1 C C9 1 -0.08099960 0.78929953 0.19538132 1 C C10 1 -0.07795561 -0.08902450 0.03060729 1 C C11 1 0.41948453 0.27511604 0.47895156 1 C C12 1 0.42652806 0.10208437 0.78956328 1 C C13 1 0.42279506 0.97388524 0.95718862 1

C-193922-5339-23

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.45999000 _cell_length_b 3.40414000 _cell_length_c 5.31872000 _cell_angle_alpha 96.22840000 _cell_angle_beta 90.01221000 _cell_angle_gamma 111.30440000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 41.21334083 _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 0.79516587 0.36414617 0.90665184 1 C C1 1 0.42484382 0.62370183 0.30982930 1 C C2 1 0.65263949 0.08182184 0.37739896 1 C C3 1 0.25211271 0.27879698 0.50370782 1 C C4 1 0.82550616 0.42656420 0.18246128 1 C C5 1 0.28474745 0.34247738 0.77973079 1

C-113056-5626-48

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.45866000 _cell_length_b 4.56498000 _cell_length_c 6.96801000 _cell_angle_alpha 82.16228000 _cell_angle_beta 74.04618000 _cell_angle_gamma 108.37590000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 69.19622956 _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 0.78661793 0.77456727 0.78611587 1 C C1 1 0.01332558 0.14955884 0.73695968 1 C C2 1 -0.45695818 0.75156880 0.45929701 1 C C3 1 0.58320809 0.53474133 0.31420907 1 C C4 1 0.88495281 0.65904998 0.59323744 1 C C5 1 0.71669970 0.04862089 0.31405981 1 C C6 1 0.91538168 0.26649333 0.93359398 1 C C7 1 -0.10783374 0.33216107 0.37965727 1 C C8 1 0.10637637 0.62924050 0.91304078 1 C C9 1 0.66433493 -0.00848397 0.11252599 1 C C10 1 0.68755219 0.29575661 0.61688919 1 C C11 1 0.99885864 0.76211434 0.10552501 1

C-170882-2973-34

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.51418000 _cell_length_b 4.58824000 _cell_length_c 6.66484000 _cell_angle_alpha 69.90309000 _cell_angle_beta 75.00102000 _cell_angle_gamma 75.39403000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 68.60363162 _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 0.41679535 0.31323103 0.95604283 1 C C1 1 1.30559719 0.00322749 0.08526369 1 C C2 1 0.45917891 0.77367900 0.00377295 1 C C3 1 0.63638710 0.46239486 0.48001923 1 C C4 1 0.12807832 0.31409663 0.61022010 1 C C5 1 -0.05359811 0.41891369 0.81572204 1 C C6 1 0.34863627 0.46372165 0.13401187 1 C C7 1 0.81898613 0.35764077 0.27416062 1 C C8 1 0.48611109 0.84114814 0.43688012 1 C C9 1 0.00719825 -0.00584236 0.31283223 1 C C10 1 0.75848706 0.78186898 0.77615434 1 C C11 1 0.27909544 0.93592362 0.65202418 1

C-53840-4050-28

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.45068000 _cell_length_b 4.62614000 _cell_length_c 4.54054000 _cell_angle_alpha 94.10602000 _cell_angle_beta 74.36659000 _cell_angle_gamma 122.01314000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 41.87358440 _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 0.19476622 0.78420273 0.63398164 1 C C1 1 0.83463824 0.10643706 0.99703795 1 C C2 1 0.33811430 0.17603847 0.13011290 1 C C3 1 -0.14631307 -0.02818477 0.69055363 1 C C4 1 0.97685613 0.49742629 0.49366324 1 C C5 1 0.31867378 0.31016193 0.43662103 1

C-101107-3285-59

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.52209000 _cell_length_b 7.16695000 _cell_length_c 6.53317000 _cell_angle_alpha 85.61593000 _cell_angle_beta 82.60493000 _cell_angle_gamma 61.60533000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C18 _cell_volume 103.00451488 _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 0.18762362 0.80081909 0.46399629 1 C C1 1 0.62029237 0.89955251 0.35843338 1 C C2 1 0.83992203 0.20280705 0.82010349 1 C C3 1 0.92424643 0.47014292 0.09687761 1 C C4 1 0.67825362 0.20546777 0.48063160 1 C C5 1 -0.12205751 0.81112637 0.14280713 1 C C6 1 0.56162961 0.43068242 0.76689814 1 C C7 1 0.50290680 0.42452623 0.54283347 1 C C8 1 0.29762956 0.14317951 0.35935117 1 C C9 1 0.31908498 0.88418357 0.02928325 1 C C10 1 0.94155519 0.13046268 0.03036735 1 C C11 1 0.57626183 0.77785294 0.81591584 1 C C12 1 0.34024447 0.58186592 0.41122047 1 C C13 1 0.03357431 0.85251525 0.69507772 1 C C14 1 0.90208657 0.53205636 0.86023552 1 C C15 1 0.26396769 0.22408082 0.13512977 1 C C16 1 0.25812644 0.57207033 0.18856481 1 C C17 1 0.78758219 0.08747667 0.68105260 1

C-90800-1393-35

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47419000 _cell_length_b 4.80367000 _cell_length_c 4.80480000 _cell_angle_alpha 61.94080000 _cell_angle_beta 75.05895000 _cell_angle_gamma 104.89248000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 43.63568006 _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 0.18052595 0.63361876 0.29930924 1 C C1 1 0.51348192 0.21662606 0.21626354 1 C C2 1 0.51339038 0.71666994 0.71629134 1 C C3 1 0.17998060 0.82031935 0.48660449 1 C C4 1 0.51408044 0.90399718 0.90297547 1 C C5 1 0.18059811 0.13365963 0.79929175 1 C C6 1 0.51407578 0.40395964 0.40294195 1 C C7 1 0.18010281 0.32034004 -0.01342578 1

C-172914-2327-14

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.51285000 _cell_length_b 4.19724000 _cell_length_c 5.33372000 _cell_angle_alpha 108.76880000 _cell_angle_beta 117.33861000 _cell_angle_gamma 100.78376000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 60.67494008 _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 0.63475341 0.00922431 0.62595868 1 C C1 1 0.14579080 0.79046270 -0.08210941 1 C C2 1 0.07284393 0.40869631 0.16307273 1 C C3 1 0.83767625 0.51055812 0.55022255 1 C C4 1 0.56691422 0.69402897 0.36965855 1 C C5 1 0.49352130 0.31205590 0.61459186 1 C C6 1 1.00460741 0.09343318 0.90673850 1 C C7 1 0.64334677 0.84092230 0.15772522 1 C C8 1 0.99598417 0.26163130 0.37488830 1 C C9 1 0.80180832 0.59199799 -0.01766028 1

C-170908-5383-27

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48733000 _cell_length_b 4.69569000 _cell_length_c 5.29233000 _cell_angle_alpha 47.49041000 _cell_angle_beta 90.00243000 _cell_angle_gamma 90.00427000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 45.56632520 _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 0.40885936 0.04496878 0.12167367 1 C C1 1 0.40932734 0.28693423 0.46223394 1 C C2 1 0.40908981 0.39997764 0.11371220 1 C C3 1 -0.09106970 0.55539568 0.65551518 1 C C4 1 0.90932829 0.05650923 0.68743260 1 C C5 1 0.90880944 0.13168047 0.92040788 1 C C6 1 -0.09096920 0.63047969 0.88865719 1 C C7 1 0.40889046 0.64187229 0.45419466 1

C-56485-2380-44

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.52300000 _cell_length_b 4.45535000 _cell_length_c 5.45119000 _cell_angle_alpha 50.30562000 _cell_angle_beta 99.88805000 _cell_angle_gamma 97.58220000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 46.42911648 _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 0.15330384 0.74650777 0.80890304 1 C C1 1 0.51315215 0.54253225 0.32123936 1 C C2 1 0.85009994 0.15161152 0.91131971 1 C C3 1 0.02532362 0.31240438 0.09020381 1 C C4 1 0.56404854 0.23305603 0.29040729 1 C C5 1 0.32556170 0.90751449 -0.01204486 1 C C6 1 0.66269479 0.51626919 0.57786021 1 C C7 1 0.61475462 0.82637307 0.60879924 1

C-101121-514-62

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.50130000 _cell_length_b 7.29426000 _cell_length_c 8.36104000 _cell_angle_alpha 96.09340000 _cell_angle_beta 107.39054000 _cell_angle_gamma 99.85409000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C24 _cell_volume 141.40600723 _cell_formula_units_Z 24 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C C0 1 0.89869390 0.65487324 0.93640523 1 C C1 1 1.02926705 0.58076285 0.10094741 1 C C2 1 -0.38858405 0.82318661 0.56013254 1 C C3 1 0.71849095 0.84995610 0.15888399 1 C C4 1 0.17988024 0.77081242 0.65509023 1 C C5 1 0.87855090 0.21219730 0.13536617 1 C C6 1 0.66551800 0.51681111 0.76938220 1 C C7 1 0.27402538 0.30426833 0.48149448 1 C C8 1 1.23496898 0.76350938 0.21801936 1 C C9 1 0.36899726 0.69183797 0.38405141 1 C C10 1 0.58128296 0.30696142 0.79133799 1 C C11 1 -0.21997087 0.04682378 0.61821175 1 C C12 1 -0.03636141 1.03035640 0.81175830 1 C C13 1 0.53477305 0.48897705 0.15182176 1 C C14 1 0.48638664 0.78241435 0.96089639 1 C C15 1 0.33617694 0.17142483 0.61217981 1 C C16 1 0.35201875 0.28678394 0.07087091 1 C C17 1 0.85163182 0.43183705 0.49510665 1 C C18 1 0.05034547 0.19646955 0.31599142 1 C C19 1 0.86818399 0.04397979 0.20969947 1 C C20 1 0.42299284 0.91253565 0.82984153 1 C C21 1 0.13678814 0.24419387 0.87885264 1 C C22 1 1.08970023 0.56019133 0.67069082 1 C C23 1 -0.22035916 0.56113927 0.35940260 1

C-57120-3338-23

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.46412000 _cell_length_b 5.61488000 _cell_length_c 6.76744000 _cell_angle_alpha 91.87963000 _cell_angle_beta 82.66266000 _cell_angle_gamma 97.02290000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C16 _cell_volume 92.15502514 _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 0.71568610 0.62759644 0.91293438 1 C C1 1 0.16067430 0.50952771 0.00676342 1 C C2 1 0.24667311 0.25817334 0.06688969 1 C C3 1 0.59068123 0.77747699 0.23369407 1 C C4 1 0.59076567 0.92322576 0.42344280 1 C C5 1 0.25393626 1.02522386 0.96356025 1 C C6 1 0.16284426 0.07970581 0.42664316 1 C C7 1 0.04170655 0.62580660 0.22241305 1 C C8 1 0.29062503 0.27457484 0.28219401 1 C C9 1 0.22448453 0.23742537 0.61688651 1 C C10 1 0.37925708 0.80258924 0.63088638 1 C C11 1 0.69830572 0.87855772 0.02202949 1 C C12 1 0.29382779 1.03586175 0.74810195 1 C C13 1 0.77408775 0.40281782 0.58174756 1 C C14 1 -0.15638379 0.41896300 0.35247410 1 C C15 1 0.80342750 0.64987875 0.68615318 1

C-40102-7970-27

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47543000 _cell_length_b 3.72279000 _cell_length_c 4.24867000 _cell_angle_alpha 64.01331000 _cell_angle_beta 89.98737000 _cell_angle_gamma 89.95450000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 35.19503701 _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 0.50350833 0.30637208 0.32173479 1 C C1 1 0.50323864 0.74138836 1.04376953 1 C C2 1 0.50290160 0.89825686 0.32156855 1 C C3 1 1.00344581 0.28685977 0.54452903 1 C C4 1 0.00322754 0.69486748 0.54462582 1 C C5 1 1.00325887 0.85208734 0.82239287 1

C-137399-7235-5

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47956000 _cell_length_b 6.91585000 _cell_length_c 6.73020000 _cell_angle_alpha 101.72383000 _cell_angle_beta 111.61293000 _cell_angle_gamma 90.03826000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C18 _cell_volume 104.69660628 _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 0.61904604 0.82618793 0.71413476 1 C C1 1 -0.13805797 0.58374411 0.45760914 1 C C2 1 0.41794507 0.06396122 0.01602349 1 C C3 1 0.45315580 0.69688396 0.04982593 1 C C4 1 0.88480080 0.57259054 0.98205273 1 C C5 1 0.34544740 0.87633015 0.44183878 1 C C6 1 0.50175404 0.61448792 0.59754404 1 C C7 1 0.26643769 0.86651623 0.86144773 1 C C8 1 0.75760867 0.37010951 0.35426577 1 C C9 1 0.64005615 0.46946535 0.73790111 1 C C10 1 0.73720264 0.76200335 0.33460920 1 C C11 1 0.30919484 0.08245035 0.40871227 1 C C12 1 0.32377051 0.26309260 0.92178344 1 C C13 1 1.13363368 0.31968724 0.23086175 1 C C14 1 0.06262479 1.09877910 0.16163895 1 C C15 1 0.93091192 0.37028691 0.02761571 1 C C16 1 0.89089143 0.20615201 0.49029472 1 C C17 1 1.11379892 0.33300462 0.71140927 1

C-170908-5383-14

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.49919000 _cell_length_b 4.26059000 _cell_length_c 5.15198000 _cell_angle_alpha 61.00097000 _cell_angle_beta 89.86721000 _cell_angle_gamma 89.99839000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 47.98052700 _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 0.33744307 0.01413346 0.59482877 1 C C1 1 0.83736854 0.80353944 0.62133959 1 C C2 1 0.33556749 0.58785074 0.08712280 1 C C3 1 0.83601347 0.50869536 0.96147973 1 C C4 1 -0.16302231 0.50213716 0.54119295 1 C C5 1 0.83568906 0.20719162 0.88097071 1 C C6 1 0.33549336 0.99695613 0.90680593 1 C C7 1 0.33742671 0.42306489 0.41571462 1

C-34631-1494-53

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.50848000 _cell_length_b 3.41731000 _cell_length_c 6.35741000 _cell_angle_alpha 97.96410000 _cell_angle_beta 90.00822000 _cell_angle_gamma 111.56014000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 50.11825259 _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 0.50757672 0.01424377 0.32416026 1 C C1 1 0.61245390 0.22319621 0.92748189 1 C C2 1 0.34334324 0.68575234 0.48791949 1 C C3 1 0.84413582 0.68735128 0.98775941 1 C C4 1 0.44803673 0.89476418 0.09192530 1 C C5 1 1.00813966 1.01539297 0.82410736 1 C C6 1 0.94747039 -0.10644121 0.59198878 1 C C7 1 0.11166893 0.22155066 0.42765432 1

C-57137-3912-36

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.42896000 _cell_length_b 4.15630000 _cell_length_c 6.21083000 _cell_angle_alpha 72.45216000 _cell_angle_beta 78.78253000 _cell_angle_gamma 89.93005000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 58.53079499 _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 0.21946586 0.08696189 0.78445953 1 C C1 1 1.02395241 0.29547352 0.17849062 1 C C2 1 -0.11906257 0.62362701 0.46386899 1 C C3 1 0.67028963 1.13288772 0.88371722 1 C C4 1 0.36740002 0.76632311 0.49244968 1 C C5 1 0.57287382 0.25061376 0.07901875 1 C C6 1 0.90046403 0.29142125 0.42317819 1 C C7 1 0.34420969 0.09443394 0.53859512 1

C-130540-5836-49

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.79550000 _cell_length_b 4.32512000 _cell_length_c 5.87344000 _cell_angle_alpha 53.98316000 _cell_angle_beta 54.65257000 _cell_angle_gamma 56.40810000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 44.34055150 _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 -0.36530746 0.17054666 0.36044383 1 C C1 1 0.29092167 0.82558182 1.05072401 1 C C2 1 0.01538881 0.78808714 0.36046205 1 C C3 1 0.67266220 0.44331191 0.05057870 1 C C4 1 1.07618253 0.22971487 0.86062273 1 C C5 1 0.23114635 0.38404709 0.55047449 1

C-176635-5996-20

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.46200000 _cell_length_b 6.13055000 _cell_length_c 6.63125000 _cell_angle_alpha 115.23306000 _cell_angle_beta 79.28260000 _cell_angle_gamma 101.58422000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C14 _cell_volume 88.12306028 _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 1.13093586 1.11942814 0.69341410 1 C C1 1 0.26810483 0.20997852 0.51109452 1 C C2 1 0.93626731 0.37878741 0.34147755 1 C C3 1 0.46561653 0.73023018 0.62729621 1 C C4 1 0.79863809 0.12839844 0.36603793 1 C C5 1 0.36988800 0.78515799 0.87303125 1 C C6 1 0.14199845 0.75434120 0.29542453 1 C C7 1 0.59522632 0.38303247 0.02860013 1 C C8 1 0.07155233 0.47024743 0.16052257 1 C C9 1 0.05161179 0.83411461 0.55899430 1 C C10 1 0.61015264 0.20756523 0.82501111 1 C C11 1 0.82265597 0.80148664 0.98103896 1 C C12 1 0.40280257 0.45923303 0.48599007 1 C C13 1 0.72752761 0.85733892 0.22697637 1

C-40140-2962-32

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48065000 _cell_length_b 5.03939000 _cell_length_c 5.04076000 _cell_angle_alpha 65.65293000 _cell_angle_beta 89.98686000 _cell_angle_gamma 89.99052000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 57.41016372 _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 0.76752184 -0.06023297 0.34796459 1 C C1 1 0.26761074 0.33014340 0.01379136 1 C C2 1 0.76821825 0.05851650 0.75941879 1 C C3 1 0.26797785 0.52185599 0.46394321 1 C C4 1 0.76730744 0.79798079 0.67444275 1 C C5 1 -0.23251511 0.26595121 0.20671037 1 C C6 1 0.26741957 0.60530384 0.73816326 1 C C7 1 0.76810202 0.35051143 0.46681699 1 C C8 1 0.26769255 0.83783235 0.24675831 1 C C9 1 0.26817254 1.05590465 0.93071217 1

C-193930-7354-10

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.67864000 _cell_length_b 4.32591000 _cell_length_c 4.80187000 _cell_angle_alpha 110.23289000 _cell_angle_beta 87.00398000 _cell_angle_gamma 123.06429000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 43.09040570 _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 0.12576278 0.43789075 0.55690530 1 C C1 1 0.74336212 0.05498030 0.55655009 1 C C2 1 0.33741377 0.65088210 0.36443145 1 C C3 1 0.39362590 0.70759701 0.86359239 1 C C4 1 0.77543981 0.09044691 0.86369010 1 C C5 1 1.18100062 0.49470243 0.05602378 1

C-107760-8155-1

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.53149000 _cell_length_b 4.80116000 _cell_length_c 4.15929000 _cell_angle_alpha 89.98522000 _cell_angle_beta 90.21181000 _cell_angle_gamma 74.02886000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 48.60070309 _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 0.41848262 -0.08382542 0.87278110 1 C C1 1 0.00419173 0.75269761 0.00313671 1 C C2 1 0.27153929 0.20562610 1.02149245 1 C C3 1 1.14958284 0.46280957 0.52147512 1 C C4 1 0.27168201 0.20551870 0.35432110 1 C C5 1 0.14899908 0.46312584 0.85414639 1 C C6 1 1.00377368 0.75251736 0.37268268 1 C C7 1 0.41815605 0.91589954 0.50307854 1

C-170333-3244-8

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.51487000 _cell_length_b 4.23118000 _cell_length_c 6.14243000 _cell_angle_alpha 90.02993000 _cell_angle_beta 114.41280000 _cell_angle_gamma 90.00272000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 59.51695451 _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 0.08981602 0.08396889 0.75411582 1 C C1 1 -0.14530309 0.23747918 0.51663112 1 C C2 1 0.97127935 0.08124540 0.13148034 1 C C3 1 0.63012365 1.07931714 0.28843933 1 C C4 1 0.97107838 0.71678930 0.13143990 1 C C5 1 0.08973183 0.71385947 0.75407853 1 C C6 1 0.72390527 0.58127853 0.88607517 1 C C7 1 0.85461928 0.55954350 0.51652670 1 C C8 1 0.72402972 0.21672153 0.88618809 1 C C9 1 0.62988810 0.71815645 0.28837240 1

C-134173-4385-19

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48729000 _cell_length_b 2.48740000 _cell_length_c 8.24344000 _cell_angle_alpha 81.30914000 _cell_angle_beta 89.98547000 _cell_angle_gamma 59.97544000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 43.48088697 _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 0.69318862 -0.02844229 0.76313741 1 C C1 1 0.50522242 0.34724372 0.20067471 1 C C2 1 0.75549423 0.84745554 0.95065731 1 C C3 1 0.25521050 0.84709713 0.45085059 1 C C4 1 0.19291450 -0.02861374 0.26311671 1 C C5 1 0.44316310 0.47167627 1.01302092 1 C C6 1 -0.05706957 0.47131862 0.51323609 1 C C7 1 1.00548410 1.34725855 0.70082866 1

C-40126-7915-50

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.46146000 _cell_length_b 3.39656000 _cell_length_c 6.06423000 _cell_angle_alpha 109.99007000 _cell_angle_beta 101.68499000 _cell_angle_gamma 111.30111000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 41.18408719 _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 0.36976520 0.83817022 0.30471921 1 C C1 1 0.46559027 0.35393369 0.98232237 1 C C2 1 0.22289492 1.14378646 0.70682353 1 C C3 1 0.83923151 0.90339935 0.17842372 1 C C4 1 0.61184681 0.04696227 0.58021676 1 C C5 1 -0.00355532 0.28971631 0.10903881 1

C-130534-5496-37

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43944000 _cell_length_b 4.22629000 _cell_length_c 6.52853000 _cell_angle_alpha 90.01494000 _cell_angle_beta 79.24906000 _cell_angle_gamma 89.98962000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 66.12628011 _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 0.67109927 0.34260006 0.24405679 1 C C1 1 -0.00125163 0.38423093 0.57892890 1 C C2 1 0.68442212 0.99139024 0.22957451 1 C C3 1 -0.11618574 0.33780241 0.80901686 1 C C4 1 0.33809772 0.49085359 0.90228184 1 C C5 1 0.21773263 0.49447603 0.14981050 1 C C6 1 1.19075215 0.83451634 0.21505395 1 C C7 1 0.55015678 0.38617996 0.47510487 1 C C8 1 0.87605869 -0.01322228 0.82374749 1 C C9 1 0.37145290 0.82952882 0.83514620 1

C-142757-9743-7

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43115000 _cell_length_b 4.65586000 _cell_length_c 5.81552000 _cell_angle_alpha 114.04433000 _cell_angle_beta 90.19185000 _cell_angle_gamma 104.93033000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 57.64587149 _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 0.95258485 0.30035966 0.11543291 1 C C1 1 0.11901487 0.63358641 0.28149606 1 C C2 1 0.36904581 0.13378971 1.03095373 1 C C3 1 0.45257477 0.30028300 0.61558569 1 C C4 1 0.70257417 0.80057199 0.36462406 1 C C5 1 0.86904391 0.13370540 0.53107043 1 C C6 1 0.61902244 0.63345683 0.78192361 1 C C7 1 0.20256248 0.80046139 0.86507301 1

C-126181-8319-23

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48185000 _cell_length_b 3.68980000 _cell_length_c 4.84124000 _cell_angle_alpha 57.44446000 _cell_angle_beta 75.06571000 _cell_angle_gamma 70.30740000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 35.01882245 _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 0.30683545 0.28796723 0.93374466 1 C C1 1 0.85491165 0.70353838 0.42954913 1 C C2 1 0.72851930 0.57544811 0.80294164 1 C C3 1 0.53179017 0.04849399 0.72704753 1 C C4 1 0.27656275 0.99100240 0.29875542 1 C C5 1 1.05161508 0.23067889 0.50546342 1

C-53804-8031-30

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.45040000 _cell_length_b 5.96605000 _cell_length_c 5.47797000 _cell_angle_alpha 56.68404000 _cell_angle_beta 63.47186000 _cell_angle_gamma 65.90344000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 58.43683306 _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 0.53695555 0.52900441 0.89174584 1 C C1 1 1.04955947 0.35800267 0.04869974 1 C C2 1 0.72339397 0.68478162 0.54827052 1 C C3 1 0.20170967 0.73436491 0.02291110 1 C C4 1 -0.20324805 1.06687814 0.59482230 1 C C5 1 0.06679110 0.52991252 0.35957928 1 C C6 1 0.12794517 0.87826735 0.45177237 1 C C7 1 0.60911439 0.92278883 0.92890710 1 C C8 1 0.72207366 0.35865860 0.37442693 1 C C9 1 0.27332848 0.06622475 0.12014301 1

C-170920-9068-46

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.42990000 _cell_length_b 4.71905000 _cell_length_c 6.14817000 _cell_angle_alpha 106.38349000 _cell_angle_beta 90.05837000 _cell_angle_gamma 120.90488000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 57.11555720 _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 0.28045206 0.36224959 0.49989269 1 C C1 1 0.94806068 1.02961356 0.33261601 1 C C2 1 -0.05175677 0.02979384 0.83231977 1 C C3 1 0.94813970 0.52969639 1.08264660 1 C C4 1 0.28065596 0.36243751 0.99959005 1 C C5 1 0.28060030 0.86238582 0.24971386 1 C C6 1 0.28066888 0.86248309 0.74957817 1 C C7 1 0.94804658 0.52959799 0.58279026 1

C-76030-274-7

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47113000 _cell_length_b 2.54101000 _cell_length_c 8.47187000 _cell_angle_alpha 73.28000000 _cell_angle_beta 73.04573000 _cell_angle_gamma 89.98193000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 48.52973372 _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 -0.02664515 1.20510258 0.17821050 1 C C1 1 0.74564749 0.48333296 0.90898791 1 C C2 1 0.46707619 0.19681725 0.68816808 1 C C3 1 0.79959678 1.01999521 0.35539229 1 C C4 1 0.34996362 0.58456715 0.80573096 1 C C5 1 0.56506394 0.29974444 0.08629249 1 C C6 1 0.07916974 0.30494730 0.57617218 1 C C7 1 0.19747540 -0.08296049 0.45861890 1

C-152591-5216-24

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43008000 _cell_length_b 2.42987000 _cell_length_c 8.47326000 _cell_angle_alpha 84.99956000 _cell_angle_beta 98.32270000 _cell_angle_gamma 120.02618000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 42.85563162 _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 0.05253113 1.02320314 0.50652595 1 C C1 1 0.89175232 0.02827361 0.18163147 1 C C2 1 0.38630442 0.69051244 0.50687714 1 C C3 1 0.05662864 0.69503744 0.85007720 1 C C4 1 0.55869318 0.36199665 0.18164440 1 C C5 1 0.72328491 1.02778682 0.85054394 1

C-28256-8272-40

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.46118000 _cell_length_b 4.22086000 _cell_length_c 5.56647000 _cell_angle_alpha 98.92299000 _cell_angle_beta 90.53700000 _cell_angle_gamma 90.68285000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 57.11856811 _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 1.04118294 0.29005793 0.37852255 1 C C1 1 1.12362462 -0.07360965 0.38634214 1 C C2 1 0.38149855 0.29325200 0.96659747 1 C C3 1 0.76013371 0.79010464 -0.01262135 1 C C4 1 0.26914258 0.94388061 0.89058282 1 C C5 1 0.52259198 0.39705096 0.24399567 1 C C6 1 0.62971816 0.76779625 0.25281485 1 C C7 1 1.15000491 0.81770729 0.62702349 1 C C8 1 -0.00036262 0.49253922 0.61794959 1 C C9 1 0.87064257 0.44511513 0.87044129 1

C-142755-3271-47

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48816000 _cell_length_b 4.30407000 _cell_length_c 4.30482000 _cell_angle_alpha 99.59288000 _cell_angle_beta 73.20169000 _cell_angle_gamma 90.01925000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 43.46098428 _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 -0.15738218 0.53756442 0.12293457 1 C C1 1 1.15400803 0.10024711 0.49803453 1 C C2 1 0.65397347 0.60024604 0.49800683 1 C C3 1 0.59246384 0.28743524 0.62297239 1 C C4 1 1.09244081 0.78741949 0.62287375 1 C C5 1 0.40415049 0.35039097 -0.00193235 1 C C6 1 0.34258326 1.03756336 0.12290687 1 C C7 1 -0.09587254 0.85037523 0.99796901 1

C-176663-4376-7

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.41346000 _cell_length_b 3.57933000 _cell_length_c 8.92088000 _cell_angle_alpha 89.26546000 _cell_angle_beta 74.36503000 _cell_angle_gamma 70.16975000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 69.54819047 _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 1.13917810 0.49390957 0.43843972 1 C C1 1 0.31934578 0.65057919 0.18162685 1 C C2 1 1.00373450 0.24852532 0.69852614 1 C C3 1 0.90776554 0.92190800 0.45681279 1 C C4 1 0.53073838 0.56839152 0.01295508 1 C C5 1 1.22456673 0.14225614 0.52931859 1 C C6 1 0.14578221 0.49194129 0.93501639 1 C C7 1 0.39372245 0.30860030 0.27724675 1 C C8 1 0.03235789 1.03095516 0.27898917 1 C C9 1 0.38821103 0.32764061 0.77473714 1

C-102875-8418-57

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.44122000 _cell_length_b 7.97007000 _cell_length_c 5.72520000 _cell_angle_alpha 88.78524000 _cell_angle_beta 89.92421000 _cell_angle_gamma 98.82870000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C16 _cell_volume 110.04771532 _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 1.01784208 0.22079911 0.85144431 1 C C1 1 0.53665907 0.25904763 0.98700876 1 C C2 1 0.23168645 0.66629316 0.08893221 1 C C3 1 0.51374565 0.21420224 0.49552432 1 C C4 1 0.92673497 0.04204920 0.77149458 1 C C5 1 0.60774992 0.40578948 1.13819116 1 C C6 1 0.33149049 0.85255722 0.52262735 1 C C7 1 0.69437062 0.58013911 0.56213616 1 C C8 1 0.78672409 0.76311886 0.53159649 1 C C9 1 0.69124077 0.58373973 0.11550251 1 C C10 1 1.05632576 0.30374971 0.60602806 1 C C11 1 0.31794616 0.83752338 0.01594529 1 C C12 1 0.85644437 0.91090760 -0.04658601 1 C C13 1 0.42187632 1.03137905 0.61329660 1 C C14 1 0.14856187 0.49124425 0.58154915 1 C C15 1 0.53539170 0.25472839 0.24874787 1

C-92154-4888-25

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47928000 _cell_length_b 3.87923000 _cell_length_c 6.40334000 _cell_angle_alpha 107.58801000 _cell_angle_beta 101.16582000 _cell_angle_gamma 89.99590000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 57.48267339 _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 0.40277062 0.98953273 0.18383313 1 C C1 1 0.74860229 0.64240632 0.87301784 1 C C2 1 -0.02676637 0.06157969 0.32481240 1 C C3 1 0.06349869 -0.14708638 0.50432469 1 C C4 1 0.31348775 0.19796212 1.00471818 1 C C5 1 0.62978192 0.02531933 0.63586026 1 C C6 1 0.62987464 0.40801798 0.63598225 1 C C7 1 0.31405070 0.60148756 1.00510558 1 C C8 1 0.74825830 1.02532760 0.87291819 1 C C9 1 1.06336566 0.44947795 0.50417548 1

C-177284-4704-15

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.81522000 _cell_length_b 3.82041000 _cell_length_c 4.11676000 _cell_angle_alpha 111.45977000 _cell_angle_beta 99.19160000 _cell_angle_gamma 86.58679000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 69.57715367 _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 0.61276075 -0.07372706 0.20813906 1 C C1 1 0.85223573 0.65041883 0.14985576 1 C C2 1 0.36187189 0.78726296 0.31441550 1 C C3 1 0.41155662 0.41603044 0.31322640 1 C C4 1 0.76465638 0.27192377 0.85138747 1 C C5 1 0.16050232 0.27639930 0.41841799 1 C C6 1 0.26960557 0.05399870 0.66326459 1 C C7 1 0.01183016 0.93059958 0.77482794 1 C C8 1 0.08661096 0.88256404 1.12258690 1 C C9 1 0.68786654 0.32044944 0.50394840 1 C C10 1 0.50598562 0.14976394 -0.03539408 1 C C11 1 0.92250387 0.55268407 0.47585746 1

C-28230-7089-41

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.51370000 _cell_length_b 4.18689000 _cell_length_c 4.18657000 _cell_angle_alpha 109.78722000 _cell_angle_beta 107.46476000 _cell_angle_gamma 107.43592000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 35.37756946 _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 0.64461590 0.22628991 0.34883206 1 C C1 1 0.79440322 0.18232673 0.69326897 1 C C2 1 0.12596872 0.51333324 1.02400394 1 C C3 1 0.27605013 0.46942155 0.36838331 1 C C4 1 0.27651579 0.85775047 -0.01988196 1 C C5 1 0.64425084 0.83781331 0.73702217 1

C-176646-2657-17

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.52015000 _cell_length_b 4.96507000 _cell_length_c 5.97834000 _cell_angle_alpha 120.59370000 _cell_angle_beta 76.33342000 _cell_angle_gamma 108.01892000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 60.94943743 _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 0.81105924 0.11171295 0.43172281 1 C C1 1 1.19759701 0.59979661 0.81402603 1 C C2 1 0.15231760 0.41985743 0.53238415 1 C C3 1 0.77788903 0.82450959 0.90872891 1 C C4 1 0.54431039 -0.03693526 0.60736890 1 C C5 1 0.38610739 0.61324884 0.41869004 1 C C6 1 0.02386383 0.41010122 -0.02640865 1 C C7 1 0.50002015 0.55315339 0.14707169 1 C C8 1 0.97373246 1.05244675 0.78936815 1 C C9 1 -0.29955071 0.88946628 0.18115387 1

C-157687-9066-31

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.96593000 _cell_length_b 4.83979000 _cell_length_c 5.70375000 _cell_angle_alpha 93.58388000 _cell_angle_beta 74.06510000 _cell_angle_gamma 134.63040000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 73.54544441 _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 0.59448031 0.29549613 -0.02048787 1 C C1 1 0.18814023 0.33313827 0.38235864 1 C C2 1 0.48087607 0.97921329 0.09163441 1 C C3 1 0.44717359 0.46300590 1.12778177 1 C C4 1 0.59455605 0.77658393 -0.02062285 1 C C5 1 0.22186450 0.84944034 0.34627605 1 C C6 1 0.83534852 0.80576245 0.73626234 1 C C7 1 0.07400095 0.01662358 0.49440425 1 C C8 1 0.83257020 0.50537596 0.73686782 1 C C9 1 1.07453218 0.53558225 0.49442224 1

C-126161-9940-12

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.51703000 _cell_length_b 2.48771000 _cell_length_c 4.30383000 _cell_angle_alpha 106.79196000 _cell_angle_beta 114.10827000 _cell_angle_gamma 90.01720000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 32.60267513 _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 0.64487336 0.11557791 0.88114378 1 C C1 1 1.06194954 0.28218469 0.21470229 1 C C2 1 -0.02179331 0.44891125 0.54781045 1 C C3 1 0.39528287 0.61551802 0.88136895 1 C C4 1 0.31154003 0.78224458 0.21447711 1 C C5 1 0.72861621 0.94885135 0.54803562 1

C-142740-3180-33

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.45776000 _cell_length_b 6.10370000 _cell_length_c 4.47787000 _cell_angle_alpha 107.20100000 _cell_angle_beta 74.55446000 _cell_angle_gamma 89.63047000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 61.58698763 _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 0.43188939 0.08253292 0.60332222 1 C C1 1 1.11849140 0.77756175 0.22259661 1 C C2 1 0.75778864 0.43440248 -0.05730266 1 C C3 1 0.90828360 0.22094223 0.64627134 1 C C4 1 0.05294660 0.30947778 0.35589413 1 C C5 1 0.23431597 0.57342561 -0.01469603 1 C C6 1 0.61311474 0.34734163 0.23406176 1 C C7 1 0.54823135 0.87941981 0.36463014 1

C-126149-3704-45

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48105000 _cell_length_b 4.21635000 _cell_length_c 3.68927000 _cell_angle_alpha 104.78392000 _cell_angle_beta 109.64222000 _cell_angle_gamma 89.97405000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 34.98972197 _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 0.49666415 0.05527171 0.38811185 1 C C1 1 0.97730842 0.83290981 0.34963250 1 C C2 1 0.71898069 0.26169427 0.83349234 1 C C3 1 0.29724499 0.13059381 -0.01004619 1 C C4 1 0.17808639 0.75776359 0.74764255 1 C C5 1 0.75645007 0.62686431 0.90476925 1

C-172953-2094-41

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.53643000 _cell_length_b 2.47945000 _cell_length_c 6.25032000 _cell_angle_alpha 78.47618000 _cell_angle_beta 113.09630000 _cell_angle_gamma 90.03473000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 35.29632862 _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 0.74844961 -0.01432570 0.41994522 1 C C1 1 -0.05402913 0.64383145 0.10452329 1 C C2 1 0.54512237 0.33618460 0.72331598 1 C C3 1 0.59937010 0.56283164 0.26533671 1 C C4 1 0.40217416 0.90635429 0.58099961 1 C C5 1 0.80245740 0.21537953 -0.03859551 1

C-28224-863-24

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.45968000 _cell_length_b 3.39787000 _cell_length_c 5.97752000 _cell_angle_alpha 62.28886000 _cell_angle_beta 78.09681000 _cell_angle_gamma 68.74596000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 41.17679643 _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 0.05703272 0.41901216 0.37531289 1 C C1 1 0.22941149 -0.11825290 0.56945784 1 C C2 1 0.65658047 0.34874749 0.24792058 1 C C3 1 0.69283970 0.56126031 0.97216259 1 C C4 1 0.20359300 0.66673651 0.84535746 1 C C5 1 0.82798763 0.81168492 0.44212594 1

C-106065-6878-70

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.33091000 _cell_length_b 3.93307000 _cell_length_c 9.91527000 _cell_angle_alpha 89.25933000 _cell_angle_beta 94.36513000 _cell_angle_gamma 104.79262000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C20 _cell_volume 125.22456901 _cell_formula_units_Z 20 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C C0 1 0.07670862 0.34708637 0.06767400 1 C C1 1 0.24734577 0.56265618 0.42980953 1 C C2 1 0.65092286 0.88434240 0.43900745 1 C C3 1 1.09349663 0.37380520 0.30360705 1 C C4 1 0.58127841 0.06813247 0.56581859 1 C C5 1 0.40092117 1.14464295 0.85730486 1 C C6 1 0.77568079 0.05959126 0.30833730 1 C C7 1 0.50200871 0.40426245 0.53417509 1 C C8 1 0.33111716 0.47428797 0.66101226 1 C C9 1 -0.07930487 0.66850873 0.50836165 1 C C10 1 0.64379272 0.38758198 0.76662753 1 C C11 1 0.87747984 0.67465632 0.84964554 1 C C12 1 0.21492691 0.50805595 -0.06184047 1 C C13 1 1.08146545 0.94442035 0.75825575 1 C C14 1 0.77190861 1.01902965 0.06987413 1 C C15 1 0.58668164 0.84281102 0.93743445 1 C C16 1 0.59999266 0.86741499 0.18874469 1 C C17 1 -0.09411346 0.21075456 0.68628538 1 C C18 1 0.23108193 0.81041521 0.63336870 1 C C19 1 0.26084916 0.53119018 0.18591301 1

C-72754-2980-1

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43021000 _cell_length_b 2.43058000 _cell_length_c 8.53604000 _cell_angle_alpha 81.76295000 _cell_angle_beta 88.35013000 _cell_angle_gamma 59.97294000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 43.14929803 _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 0.53304686 0.19949568 0.14379442 1 C C1 1 0.17745691 0.11543654 0.81124320 1 C C2 1 0.51086649 0.44848039 0.81119928 1 C C3 1 0.86605814 0.53312967 0.14375888 1 C C4 1 0.75179157 -0.11638821 0.47755135 1 C C5 1 0.41913193 0.54972283 0.47814247 1

C-193920-1389-54

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.69006000 _cell_length_b 2.48143000 _cell_length_c 4.84617000 _cell_angle_alpha 75.22855000 _cell_angle_beta 57.33363000 _cell_angle_gamma 70.33994000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 35.02710192 _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 0.32200095 0.72842863 0.32420092 1 C C1 1 0.56089647 0.50698789 0.53054641 1 C C2 1 0.97866630 0.04667407 0.02717575 1 C C3 1 -0.15129538 -0.07141990 0.39944773 1 C C4 1 0.26647445 0.46826628 0.89607707 1 C C5 1 0.50536998 0.24682554 0.10242256 1

C-176644-8612-23

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.45866000 _cell_length_b 3.40205000 _cell_length_c 5.95902000 _cell_angle_alpha 71.88326000 _cell_angle_beta 78.13412000 _cell_angle_gamma 111.24126000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 41.20634097 _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 0.26892144 0.11195984 0.82809935 1 C C1 1 0.90282164 0.57708569 1.02193063 1 C C2 1 0.51439807 0.32611979 0.55223074 1 C C3 1 0.37493563 0.64812016 0.14961085 1 C C4 1 0.13030100 0.43296529 0.42541787 1 C C5 1 0.74030902 0.18322363 0.95566806 1

C-184046-597-27

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47234000 _cell_length_b 3.76589000 _cell_length_c 7.26635000 _cell_angle_alpha 84.45960000 _cell_angle_beta 99.80308000 _cell_angle_gamma 89.97689000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 66.34473884 _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 0.04770643 0.24728500 1.01966180 1 C C1 1 0.60693824 0.25516494 0.13453095 1 C C2 1 -0.04231510 1.16314644 0.84420235 1 C C3 1 0.32521760 0.47724402 0.57850352 1 C C4 1 0.67623103 -0.08144274 0.27161712 1 C C5 1 0.32800123 0.87649053 0.58345645 1 C C6 1 0.77199735 0.00434023 0.46878434 1 C C7 1 0.77029909 0.39177707 0.46569378 1 C C8 1 0.40229018 0.15123485 0.73437031 1 C C9 1 0.67399914 0.54691855 0.26765728 1

C-113036-345-36

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.44217000 _cell_length_b 4.19331000 _cell_length_c 6.54105000 _cell_angle_alpha 109.27958000 _cell_angle_beta 100.73405000 _cell_angle_gamma 90.03036000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 61.98334158 _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 0.19440915 1.11759164 0.52901156 1 C C1 1 0.51768927 0.84489632 1.17876627 1 C C2 1 0.85436806 0.47906022 0.84584898 1 C C3 1 0.49631129 0.17102492 0.14148287 1 C C4 1 0.29966666 0.36632501 0.73940760 1 C C5 1 0.97191158 0.64548979 0.08895508 1 C C6 1 -0.00992025 0.32252481 0.13100206 1 C C7 1 0.63947534 0.00663028 0.42251278 1

C-40095-5757-3

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.46682000 _cell_length_b 3.37929000 _cell_length_c 5.79367000 _cell_angle_alpha 81.15173000 _cell_angle_beta 115.21132000 _cell_angle_gamma 111.36323000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 40.69360375 _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 1.16357625 0.90136598 0.35377008 1 C C1 1 0.77504622 0.52524157 0.15290221 1 C C2 1 0.99926176 0.77580066 0.75278289 1 C C3 1 0.39764960 0.82277092 0.62817278 1 C C4 1 0.62792564 0.07933132 0.22888003 1 C C5 1 0.23785633 0.70210845 1.02753851 1

C-170376-6835-22

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.68937000 _cell_length_b 2.47953000 _cell_length_c 4.89505000 _cell_angle_alpha 59.52664000 _cell_angle_beta 92.80300000 _cell_angle_gamma 70.37589000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 35.00160341 _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 0.17146543 0.87992297 0.07452802 1 C C1 1 0.41353147 0.38589438 0.44714904 1 C C2 1 0.77298941 0.00467339 0.14933388 1 C C3 1 0.81116636 1.26259271 0.37183058 1 C C4 1 0.25619054 0.83332804 0.57796100 1 C C5 1 0.32778370 0.43324681 0.94298760 1

C-177264-2024-33

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48614000 _cell_length_b 4.14736000 _cell_length_c 6.67679000 _cell_angle_alpha 78.62131000 _cell_angle_beta 89.99278000 _cell_angle_gamma 90.00139000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 67.49067927 _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 0.05463113 0.19359405 0.21244099 1 C C1 1 0.55490707 0.69332630 0.59320931 1 C C2 1 0.05470288 0.76522207 0.91875932 1 C C3 1 1.05484150 0.21235523 0.59564353 1 C C4 1 0.55471595 0.64282968 0.36853078 1 C C5 1 0.55471552 0.91657716 0.98910027 1 C C6 1 0.55481377 0.33858735 0.68078380 1 C C7 1 0.55467984 0.27127356 0.90090242 1 C C8 1 0.05463254 0.39749511 -0.01319310 1 C C9 1 1.05484806 -0.15587297 0.66497360 1 C C10 1 0.05473038 0.41639878 0.36919166 1 C C11 1 0.55463505 0.96715489 0.21306002 1

C-76026-3583-14

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48347000 _cell_length_b 4.72100000 _cell_length_c 6.27236000 _cell_angle_alpha 100.46576000 _cell_angle_beta 101.42754000 _cell_angle_gamma 105.24693000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 67.38699713 _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 0.74472141 0.82524040 0.51570011 1 C C1 1 0.90046397 0.40858734 0.24657665 1 C C2 1 0.47178560 0.91484078 0.88296903 1 C C3 1 0.94714215 0.98112119 0.76557346 1 C C4 1 0.32567892 0.58081143 0.92566979 1 C C5 1 0.14087511 0.93128062 0.20467749 1 C C6 1 0.51084944 0.29621402 0.57538439 1 C C7 1 0.51956015 0.48714855 0.40305148 1 C C8 1 0.91008340 0.60107320 0.07478187 1 C C9 1 0.67545084 0.07057990 0.13326880 1 C C10 1 0.28041700 0.96606683 0.44542582 1 C C11 1 0.09405241 0.31544003 0.72288591 1

C-170904-2880-62

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.56202000 _cell_length_b 4.16141000 _cell_length_c 5.99293000 _cell_angle_alpha 89.98500000 _cell_angle_beta 50.17606000 _cell_angle_gamma 89.97856000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 49.07185364 _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 0.92662509 0.74566651 0.57950496 1 C C1 1 0.92659366 0.07673486 0.57977040 1 C C2 1 0.31119946 0.57672718 0.32408116 1 C C3 1 0.49009193 0.22597019 -0.12935183 1 C C4 1 0.31085266 0.24565473 0.32431391 1 C C5 1 -0.50963180 0.59568951 0.87036628 1 C C6 1 0.74646005 0.09565010 0.03354034 1 C C7 1 0.74689375 0.72599591 1.03326137 1

C-96665-6528-11

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.51445000 _cell_length_b 4.18760000 _cell_length_c 4.18711000 _cell_angle_alpha 109.80096000 _cell_angle_beta 107.41989000 _cell_angle_gamma 107.43918000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 35.40864554 _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 0.62609605 0.41311346 0.46349207 1 C C1 1 0.62651300 0.02481263 0.85171695 1 C C2 1 0.25823815 0.04431983 0.09465096 1 C C3 1 0.25809980 0.65612005 0.48305889 1 C C4 1 0.77628646 0.36927286 0.80794912 1 C C5 1 1.10806934 0.69989598 0.13857911 1

C-184068-6075-35

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.96495000 _cell_length_b 3.61320000 _cell_length_c 4.84416000 _cell_angle_alpha 74.80636000 _cell_angle_beta 71.64561000 _cell_angle_gamma 100.09478000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 45.61186120 _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 -0.10239503 0.33205106 0.38235600 1 C C1 1 0.39130020 0.76991990 0.88067499 1 C C2 1 0.20217351 0.98554224 0.07150779 1 C C3 1 0.70635073 -0.07156119 0.57238127 1 C C4 1 0.89706429 0.71297721 0.38164334 1 C C5 1 0.20212969 0.36675318 0.07073210 1

C-172949-8358-21

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.26517000 _cell_length_b 3.28092000 _cell_length_c 3.63424000 _cell_angle_alpha 104.59729000 _cell_angle_beta 104.54293000 _cell_angle_gamma 80.79476000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 36.27409710 _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 0.23080363 0.77674863 0.58685293 1 C C1 1 0.17509832 0.04229210 -0.03128926 1 C C2 1 0.85871722 0.35984792 -0.03161521 1 C C3 1 0.59250921 0.41488948 0.58648062 1 C C4 1 0.44413550 0.98877708 0.35057283 1 C C5 1 0.80460321 0.62817130 0.35020218 1

C-136235-2385-52

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.79923000 _cell_length_b 4.82358000 _cell_length_c 5.03031000 _cell_angle_alpha 126.83590000 _cell_angle_beta 110.67204000 _cell_angle_gamma 98.85442000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 44.38824544 _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 0.11111070 0.64318119 0.49605617 1 C C1 1 0.14507190 0.37020029 0.53224113 1 C C2 1 0.49240842 0.02412836 -0.12223718 1 C C3 1 0.55093530 0.58370194 0.93685326 1 C C4 1 0.76488428 -0.01081483 0.15046652 1 C C5 1 0.70587860 0.42953345 1.09129919 1

C-176661-8591-10

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.27037000 _cell_length_b 3.27391000 _cell_length_c 3.63431000 _cell_angle_alpha 75.41568000 _cell_angle_beta 75.43995000 _cell_angle_gamma 80.81259000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 36.25556509 _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 0.42253808 0.34655207 -0.11513351 1 C C1 1 0.47763514 1.08057363 0.26615476 1 C C2 1 0.21148593 0.13453207 0.64758102 1 C C3 1 1.06173607 0.70826925 0.88444204 1 C C4 1 0.84940756 0.49495597 0.64750877 1 C C5 1 0.79404133 0.76301020 0.26584073 1

C-130215-2506-32

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48750000 _cell_length_b 6.36557000 _cell_length_c 8.82704000 _cell_angle_alpha 70.04477000 _cell_angle_beta 73.76188000 _cell_angle_gamma 80.52952000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C22 _cell_volume 125.76727695 _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 0.35919143 0.79640121 0.46144296 1 C C1 1 0.21320118 0.98728405 0.03672607 1 C C2 1 0.75081896 0.84936822 0.54156459 1 C C3 1 0.37399335 0.56790217 1.06385681 1 C C4 1 0.48754495 0.47944729 0.66972158 1 C C5 1 0.35309500 0.27050681 0.80671028 1 C C6 1 0.77182964 0.23566177 0.35079160 1 C C7 1 1.08957991 0.85721216 0.21280850 1 C C8 1 0.65383887 0.09268628 0.53936545 1 C C9 1 0.46958362 0.54832541 0.50002400 1 C C10 1 0.38568336 0.17778931 0.26544312 1 C C11 1 0.06459199 0.11820125 0.62206619 1 C C12 1 0.82131983 0.93712875 0.95419771 1 C C13 1 0.64563490 0.48609933 0.33947709 1 C C14 1 0.59983189 0.68690322 0.71002866 1 C C15 1 0.13737771 0.24362779 -0.00219406 1 C C16 1 0.19022947 0.59993981 0.23831436 1 C C17 1 0.48119942 0.92567367 0.28577576 1 C C18 1 0.90312199 0.68348760 0.96900591 1 C C19 1 0.51767647 0.31437585 0.07558001 1 C C20 1 -0.08032858 0.13569208 0.78822170 1 C C21 1 1.01810554 0.68776076 0.79662823 1

C-90856-6520-12

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.45644000 _cell_length_b 3.66482000 _cell_length_c 6.47116000 _cell_angle_alpha 73.56744000 _cell_angle_beta 79.06637000 _cell_angle_gamma 70.40821000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 52.35094611 _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 0.47732345 1.00910197 0.57212401 1 C C1 1 0.11143002 0.07541387 0.23803574 1 C C2 1 0.88466946 0.47469720 0.28905977 1 C C3 1 0.32581267 0.44750704 0.43435679 1 C C4 1 0.38013880 -0.03280173 0.80850316 1 C C5 1 0.83300296 -0.04459052 0.91497818 1 C C6 1 0.10276456 0.84729019 0.48484362 1 C C7 1 0.73497827 -0.08644541 0.15126213 1

C-96694-8817-5

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47870000 _cell_length_b 3.68916000 _cell_length_c 4.89450000 _cell_angle_alpha 92.88886000 _cell_angle_beta 120.43646000 _cell_angle_gamma 109.64421000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 34.97492169 _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 0.02381537 0.12164145 0.42104222 1 C C1 1 0.45297926 0.56693841 0.62746946 1 C C2 1 0.57602764 0.96467056 0.55223853 1 C C3 1 0.06927261 0.20703992 0.92485863 1 C C4 1 0.62261522 1.05054248 1.05603047 1 C C5 1 0.19380980 0.60500227 0.84960389 1

C-113036-345-18

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.42468000 _cell_length_b 3.55777000 _cell_length_c 7.92468000 _cell_angle_alpha 80.20941000 _cell_angle_beta 111.39203000 _cell_angle_gamma 74.01210000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 58.32882837 _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 0.76517411 0.37771478 0.90081368 1 C C1 1 0.76519898 0.37775970 0.40075332 1 C C2 1 0.76509778 -0.12225928 0.15076233 1 C C3 1 0.09820911 0.54355175 0.81762070 1 C C4 1 0.76528123 0.87770209 0.65079375 1 C C5 1 0.09815100 1.04364948 0.06762401 1 C C6 1 0.09822043 0.54383233 0.31763493 1 C C7 1 0.09828287 0.04369965 0.56761928 1

C-80195-4794-49

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43292000 _cell_length_b 6.41278000 _cell_length_c 5.74726000 _cell_angle_alpha 92.98528000 _cell_angle_beta 96.54717000 _cell_angle_gamma 101.02142000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 87.18835371 _cell_formula_units_Z 12 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C C0 1 1.10091836 0.43578882 0.33283762 1 C C1 1 0.76653202 0.76865442 0.32906959 1 C C2 1 0.29472990 0.47669957 0.82769199 1 C C3 1 0.51724429 0.92124259 0.82749749 1 C C4 1 0.54527159 0.32453866 0.33436907 1 C C5 1 0.43480339 0.10276556 0.33500477 1 C C6 1 0.62814685 0.14314792 -0.17026439 1 C C7 1 0.18494263 0.25514502 -0.16921174 1 C C8 1 0.85041048 0.58770603 0.82673812 1 C C9 1 0.96035672 0.80936280 0.82553375 1 C C10 1 0.21020611 0.65724753 0.32846880 1 C C11 1 0.87745825 0.99055368 0.33219664 1

C-184082-7687-17

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.32115000 _cell_length_b 3.35912000 _cell_length_c 8.69665000 _cell_angle_alpha 81.51142000 _cell_angle_beta 110.94574000 _cell_angle_gamma 83.01965000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C14 _cell_volume 88.00728898 _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 0.52233016 -0.18044425 -0.09737991 1 C C1 1 0.54805254 0.65381502 0.60189152 1 C C2 1 0.88077294 0.40946465 0.75556361 1 C C3 1 0.85215717 0.52118079 0.90236193 1 C C4 1 0.90200759 1.14619266 0.28968660 1 C C5 1 0.20061640 0.07805782 0.75567093 1 C C6 1 0.97159736 0.52698693 0.18752670 1 C C7 1 0.57868675 0.55468748 0.45199180 1 C C8 1 0.89374999 0.23426124 0.45203267 1 C C9 1 0.52322804 0.73770643 0.07508499 1 C C10 1 0.46116499 1.03240964 0.17668273 1 C C11 1 0.24503368 0.80493873 0.28962101 1 C C12 1 0.19627141 0.42961836 0.07508141 1 C C13 1 0.22113688 -0.01745318 0.60197940 1

C-189713-5516-45

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.41031000 _cell_length_b 3.81654000 _cell_length_c 4.04338000 _cell_angle_alpha 104.33446000 _cell_angle_beta 99.76917000 _cell_angle_gamma 60.05111000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 44.11347235 _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 0.49003388 0.11945918 0.72132879 1 C C1 1 0.08618973 0.33307552 0.52903092 1 C C2 1 0.92888962 0.17516339 0.22104982 1 C C3 1 0.52565210 0.38895576 1.02843654 1 C C4 1 0.14342657 0.77156613 1.02894947 1 C C5 1 0.87168169 0.73656773 0.72123556 1

C-40112-2876-53

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43001000 _cell_length_b 2.43001000 _cell_length_c 8.48015000 _cell_angle_alpha 99.13821000 _cell_angle_beta 82.13329000 _cell_angle_gamma 120.01718000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 42.71161060 _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 0.46281130 -0.32176047 0.21980540 1 C C1 1 1.33977674 0.79137213 0.55317954 1 C C2 1 0.67267211 0.45806981 0.55378565 1 C C3 1 0.55927686 0.53524371 0.89333243 1 C C4 1 0.12942938 0.01145367 0.21993855 1 C C5 1 -0.10733029 0.20184504 0.89317843 1

C-130507-2037-47

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48112000 _cell_length_b 3.68740000 _cell_length_c 4.22065000 _cell_angle_alpha 74.98803000 _cell_angle_beta 90.01506000 _cell_angle_gamma 109.65368000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 34.96311770 _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 0.20574971 0.69052107 0.40246094 1 C C1 1 0.88187191 1.04667725 0.70026934 1 C C2 1 1.00679229 0.29372679 0.32611478 1 C C3 1 0.42848120 0.13670119 0.19558304 1 C C4 1 0.68538602 0.64962235 0.62434939 1 C C5 1 0.46025418 0.20333715 0.83100232 1

C-145343-7716-14

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.05456000 _cell_length_b 4.84944000 _cell_length_c 4.64551000 _cell_angle_alpha 58.88267000 _cell_angle_beta 74.97776000 _cell_angle_gamma 90.52130000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 56.04072848 _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 0.21924266 0.16465215 0.74130468 1 C C1 1 1.05312092 0.33095469 0.90858487 1 C C2 1 -0.28296390 0.16486574 0.24080820 1 C C3 1 0.55502548 0.33075811 0.40894003 1 C C4 1 0.71704252 0.66486084 0.24081383 1 C C5 1 1.05312827 0.83095112 0.90858977 1 C C6 1 0.55503693 0.83075170 0.40894873 1 C C7 1 0.21924212 0.66464775 0.74130708 1

C-142771-2182-40

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47951000 _cell_length_b 2.47965000 _cell_length_c 8.30017000 _cell_angle_alpha 98.56240000 _cell_angle_beta 81.43147000 _cell_angle_gamma 120.02108000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 43.52747435 _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 0.31448185 -0.08483739 0.85619234 1 C C1 1 0.66929154 0.56061334 0.79325526 1 C C2 1 0.14651422 0.08240267 0.35915322 1 C C3 1 0.50117610 0.72773575 0.29621901 1 C C4 1 -0.26940072 0.49905697 0.60752325 1 C C5 1 1.08513873 0.14454878 0.54501847 1 C C6 1 0.56308419 0.66532954 0.10783431 1 C C7 1 0.25131138 0.97733074 0.04445395 1

C-136239-2356-49

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.42570000 _cell_length_b 4.21363000 _cell_length_c 4.21520000 _cell_angle_alpha 89.78669000 _cell_angle_beta 90.02733000 _cell_angle_gamma 89.98456000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 43.08326379 _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 0.38335273 0.16058665 0.49100356 1 C C1 1 0.38365195 0.50873770 0.55230600 1 C C2 1 0.38308853 0.10043785 0.14341622 1 C C3 1 0.88304957 0.07155516 0.98759391 1 C C4 1 -0.11658859 1.01224583 0.64016463 1 C C5 1 0.88372861 0.66419561 0.58003848 1

C-142785-5183-17

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.58466000 _cell_length_b 4.82485000 _cell_length_c 7.13160000 _cell_angle_alpha 67.31283000 _cell_angle_beta 71.69675000 _cell_angle_gamma 106.25090000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 69.26139423 _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 0.23027003 0.18040929 0.03716503 1 C C1 1 0.72455551 0.02606849 0.26753600 1 C C2 1 0.19334739 1.06065164 0.87691075 1 C C3 1 0.91820503 0.20939329 0.72685563 1 C C4 1 1.15222542 0.56144882 0.68800183 1 C C5 1 0.17979189 0.88832526 0.24130567 1 C C6 1 0.71215643 0.52311633 0.90374114 1 C C7 1 0.05779811 0.12163061 0.53885404 1 C C8 1 0.11631833 0.60696097 0.19075825 1 C C9 1 0.74927044 1.23296402 0.38573693 1 C C10 1 0.75849240 0.73336764 0.66978436 1 C C11 1 0.80541154 0.68546973 0.03602687 1

C-141049-5998-15

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.11432000 _cell_length_b 4.35939000 _cell_length_c 5.88610000 _cell_angle_alpha 93.38006000 _cell_angle_beta 99.80143000 _cell_angle_gamma 111.83463000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 72.44120712 _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 -0.10411365 0.91262821 0.70709192 1 C C1 1 0.29621290 0.74373164 0.28579834 1 C C2 1 0.90812259 0.74065910 -0.10791256 1 C C3 1 0.27555577 0.91141188 0.08848519 1 C C4 1 0.57774163 0.41172709 0.89311299 1 C C5 1 0.97173753 0.24603942 0.47483400 1 C C6 1 0.64774044 0.91781052 0.47393222 1 C C7 1 0.21942031 0.24090505 0.70825562 1 C C8 1 0.96581594 0.41410110 0.28653513 1 C C9 1 0.60298735 0.24200279 0.08904885 1

C-41278-5784-21

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48125000 _cell_length_b 3.68929000 _cell_length_c 4.84195000 _cell_angle_alpha 111.54256000 _cell_angle_beta 104.80574000 _cell_angle_gamma 109.67007000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 34.99579739 _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 0.16667091 1.00756250 0.09401903 1 C C1 1 0.41696621 0.13677588 0.46683187 1 C C2 1 1.12614666 0.42445310 0.59760227 1 C C3 1 0.45744091 0.71969144 -0.03719104 1 C C4 1 0.14220746 0.66316890 0.39093896 1 C C5 1 0.44128695 0.48052878 0.16917901 1

C-90839-8747-34

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43107000 _cell_length_b 2.60782000 _cell_length_c 9.07777000 _cell_angle_alpha 110.25683000 _cell_angle_beta 100.55692000 _cell_angle_gamma 84.59014000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 53.04805420 _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 1.08653311 0.24961260 0.45803593 1 C C1 1 0.43054752 0.30535730 0.12543762 1 C C2 1 0.17236013 0.53028143 0.62408674 1 C C3 1 0.71317577 0.67469790 0.70450085 1 C C4 1 0.54326996 1.12079316 0.37670257 1 C C5 1 0.45974165 -0.10456607 0.20322727 1 C C6 1 0.34344907 0.08094983 0.95180073 1 C C7 1 -0.20061591 0.95415366 0.87059479 1

C-28242-4049-9

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.46617000 _cell_length_b 3.38587000 _cell_length_c 5.25753000 _cell_angle_alpha 91.21669000 _cell_angle_beta 89.98944000 _cell_angle_gamma 68.68133000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 40.88634494 _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 0.48154497 0.40689928 0.63746968 1 C C1 1 0.92982370 0.51908845 0.03796327 1 C C2 1 0.88877396 0.59347124 0.31281212 1 C C3 1 0.29722649 0.77614457 0.43727519 1 C C4 1 1.07202170 0.22505799 0.51164261 1 C C5 1 0.45033457 0.47720637 -0.08777406 1

C-76036-7014-60

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43082000 _cell_length_b 3.15654000 _cell_length_c 8.87710000 _cell_angle_alpha 112.07397000 _cell_angle_beta 89.71632000 _cell_angle_gamma 113.05548000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 57.26572424 _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 0.02438410 0.57601672 0.78589041 1 C C1 1 0.36054003 0.24713424 0.11879615 1 C C2 1 0.27378920 1.07418733 0.53601747 1 C C3 1 0.61020548 0.74730947 0.86891870 1 C C4 1 0.10956762 0.74508871 0.36889567 1 C C5 1 0.85783714 0.24257293 0.61916220 1 C C6 1 0.52487208 0.57613465 0.28559899 1 C C7 1 0.77667814 0.07918055 0.03549751 1

C-152565-20-3

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.45432000 _cell_length_b 4.58833000 _cell_length_c 7.75518000 _cell_angle_alpha 70.81458000 _cell_angle_beta 87.78984000 _cell_angle_gamma 75.95805000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C14 _cell_volume 79.93686844 _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 1.20604958 0.13564485 0.83756913 1 C C1 1 0.69214059 0.04215613 0.42149895 1 C C2 1 0.30447726 0.67890831 0.67522499 1 C C3 1 0.48482125 0.46096224 0.56367728 1 C C4 1 0.36999659 0.82386849 0.00985331 1 C C5 1 0.67804022 0.14031971 0.71405666 1 C C6 1 0.18669053 0.46169078 0.85942429 1 C C7 1 0.73180558 0.88805102 0.62508626 1 C C8 1 0.97617030 0.50090682 0.44225449 1 C C9 1 0.11771481 0.29324398 0.16249965 1 C C10 1 0.82695224 0.82633969 0.30419499 1 C C11 1 0.29308342 0.93242936 0.18032849 1 C C12 1 1.00557057 0.59554690 0.00930702 1 C C13 1 0.10776616 0.24419733 0.36015060 1

C-134201-7830-1

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.42899000 _cell_length_b 6.21631000 _cell_length_c 4.15404000 _cell_angle_alpha 72.47553000 _cell_angle_beta 89.91076000 _cell_angle_gamma 78.77849000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 58.55956620 _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 0.77232268 -0.08542927 0.10237830 1 C C1 1 0.25647712 0.94500980 0.24349639 1 C C2 1 0.10826022 0.23033257 0.57314023 1 C C3 1 0.55725594 0.32953163 0.61845902 1 C C4 1 0.45875117 0.52589871 0.73193299 1 C C5 1 0.78896824 0.87077845 0.77190802 1 C C6 1 1.23125352 0.98612526 0.57562662 1 C C7 1 0.90852701 0.62544245 -0.22327507 1

C-92142-9665-26

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48761000 _cell_length_b 3.51554000 _cell_length_c 4.30430000 _cell_angle_alpha 65.90901000 _cell_angle_beta 73.20565000 _cell_angle_gamma 90.00141000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 32.59691274 _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 0.02317964 -0.11407484 0.79677478 1 C C1 1 0.68988764 0.55251147 0.46346029 1 C C2 1 0.85665838 0.46930445 0.13013589 1 C C3 1 0.35653170 0.21920474 0.13012130 1 C C4 1 0.52330245 0.13599771 0.79679691 1 C C5 1 0.19001044 0.80258403 0.46348241 1

C-145389-5770-45

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.50631000 _cell_length_b 3.94702000 _cell_length_c 4.78083000 _cell_angle_alpha 86.84644000 _cell_angle_beta 81.67479000 _cell_angle_gamma 79.88224000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 46.04679892 _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 0.27245942 0.48864024 0.89334187 1 C C1 1 0.56496289 0.57512398 0.36175894 1 C C2 1 0.99891607 0.06343468 0.60441173 1 C C3 1 0.74723753 0.38849601 0.07829391 1 C C4 1 0.08495105 0.85893748 0.86315530 1 C C5 1 1.02073976 0.81669191 0.36624744 1 C C6 1 0.45391079 0.30417511 0.60907725 1 C C7 1 -0.06442651 0.01971429 0.10731576 1

C-136237-3205-17

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48155000 _cell_length_b 3.68799000 _cell_length_c 4.21888000 _cell_angle_alpha 75.05782000 _cell_angle_beta 90.08282000 _cell_angle_gamma 109.64227000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 34.98007892 _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 0.85686410 0.21372361 0.14062444 1 C C1 1 -0.02407947 0.45931884 0.76685927 1 C C2 1 0.43528496 0.37064783 0.27122599 1 C C3 1 0.65606168 0.81606372 0.06474285 1 C C4 1 0.17629529 0.85683494 0.84263836 1 C C5 1 0.39739994 0.30212475 0.63634378 1

C-152585-9341-10

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.18545000 _cell_length_b 4.19399000 _cell_length_c 6.07806000 _cell_angle_alpha 111.67066000 _cell_angle_beta 107.02729000 _cell_angle_gamma 80.97261000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 72.04553715 _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 -0.11649529 0.08346010 0.14009644 1 C C1 1 0.39481415 0.81511750 0.38198280 1 C C2 1 -0.08258363 0.63824395 0.73623576 1 C C3 1 0.36006130 0.60007274 0.13982495 1 C C4 1 0.60254587 0.84192597 0.62379471 1 C C5 1 0.09689166 0.11493717 0.38241842 1 C C6 1 1.12560002 0.32599796 0.62436608 1 C C7 1 1.04589772 0.76748953 -0.00882282 1 C C8 1 0.56534720 0.28534093 1.02768503 1 C C9 1 0.43829570 0.15804296 0.77298852 1

C-41318-6901-36

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48119000 _cell_length_b 3.68751000 _cell_length_c 4.22211000 _cell_angle_alpha 74.96073000 _cell_angle_beta 89.95237000 _cell_angle_gamma 70.35677000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 34.97671985 _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 0.95993572 0.79726714 0.43733973 1 C C1 1 0.28407613 0.15313595 0.73516014 1 C C2 1 0.48010534 0.75643823 0.65885250 1 C C3 1 0.70546381 0.31011039 0.86568547 1 C C4 1 0.15892959 0.40043539 0.36104510 1 C C5 1 0.73717212 0.24368099 0.23043216 1

C-170329-7952-29

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.46522000 _cell_length_b 3.37356000 _cell_length_c 6.20582000 _cell_angle_alpha 122.46752000 _cell_angle_beta 78.86268000 _cell_angle_gamma 111.15471000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 40.60961646 _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 0.51701276 0.88815310 0.31532649 1 C C1 1 1.14056022 0.54017900 0.71492046 1 C C2 1 0.55235085 0.23810846 0.58974527 1 C C3 1 0.36578573 0.06201078 0.79125208 1 C C4 1 0.95412625 0.36397627 0.91647434 1 C C5 1 -0.00798341 0.71470989 0.19086746 1

C-102883-8617-8

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.48100000 _cell_length_b 4.61561000 _cell_length_c 3.44666000 _cell_angle_alpha 90.08532000 _cell_angle_beta 94.76675000 _cell_angle_gamma 68.41298000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 51.28972020 _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 0.83260756 0.44721237 0.67446648 1 C C1 1 0.23286684 0.92704789 0.35922728 1 C C2 1 0.63411469 0.27994741 -0.04033447 1 C C3 1 0.17675477 0.43712994 0.01691609 1 C C4 1 0.57816498 0.79105165 0.61377381 1 C C5 1 0.07488479 0.76466617 0.09997832 1 C C6 1 0.97680665 0.27041871 0.30177156 1 C C7 1 0.73836482 0.95327177 -0.12976626 1

C-170912-4239-34

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.53353000 _cell_length_b 5.05470000 _cell_length_c 3.76683000 _cell_angle_alpha 89.93104000 _cell_angle_beta 89.91889000 _cell_angle_gamma 90.12959000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 48.23869991 _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 0.32524675 0.79394615 0.42426858 1 C C1 1 0.32503423 0.79369109 1.06796665 1 C C2 1 0.32647534 0.60961667 0.74563863 1 C C3 1 0.82558145 0.22974037 0.04553400 1 C C4 1 0.82592775 0.23000031 0.44368733 1 C C5 1 0.82609294 0.43913284 0.74475767 1 C C6 1 1.32447015 1.07005172 0.93930785 1 C C7 1 0.32462159 0.07032915 0.55089429 1

C-72718-9015-40

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.45819000 _cell_length_b 4.58711000 _cell_length_c 7.65468000 _cell_angle_alpha 75.80016000 _cell_angle_beta 77.87227000 _cell_angle_gamma 76.76261000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C14 _cell_volume 80.36275081 _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 1.03613950 0.59793453 0.09004756 1 C C1 1 0.54043746 0.14410607 0.68013876 1 C C2 1 0.46416232 0.39265796 0.37001400 1 C C3 1 0.21975187 0.25874887 0.05399255 1 C C4 1 1.10355226 0.73885147 0.88454289 1 C C5 1 0.70896784 0.59640471 0.81962806 1 C C6 1 0.23080878 1.00420218 0.21700189 1 C C7 1 -0.20787106 0.27539607 0.93388224 1 C C8 1 0.01331681 0.15517326 0.37313009 1 C C9 1 0.43427931 0.66265873 0.19811462 1 C C10 1 0.42728200 0.46336918 0.56095667 1 C C11 1 0.84276979 0.62906787 0.61173792 1 C C12 1 -0.00647146 0.07332246 0.80234976 1 C C13 1 0.80436449 0.95615903 0.54501899 1

C-184076-5045-45

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48322000 _cell_length_b 3.74177000 _cell_length_c 3.84478000 _cell_angle_alpha 90.06198000 _cell_angle_beta 90.00392000 _cell_angle_gamma 90.02350000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 35.72428034 _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 0.76884848 0.18872358 0.08573492 1 C C1 1 0.76899272 0.92073445 0.79074883 1 C C2 1 0.26907737 0.42416947 0.49657765 1 C C3 1 0.76891213 0.18845392 0.49634178 1 C C4 1 0.26902257 0.42450077 0.08596603 1 C C5 1 0.26895753 0.69217462 0.79106179 1

C-80155-5756-9

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48735000 _cell_length_b 4.05963000 _cell_length_c 4.69749000 _cell_angle_alpha 105.94197000 _cell_angle_beta 89.96890000 _cell_angle_gamma 90.00118000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 45.60964305 _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 0.76231817 0.03139634 0.32025361 1 C C1 1 0.76228376 1.03873912 0.97350123 1 C C2 1 0.76226175 0.37200329 0.90346850 1 C C3 1 0.26271882 0.60586228 0.55169798 1 C C4 1 0.26234026 0.83757325 0.85871611 1 C C5 1 0.76282974 0.37992364 0.55651416 1 C C6 1 0.26229594 0.80672416 0.32572005 1 C C7 1 0.26212796 0.57317923 0.01845546 1

C-184066-1258-10

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.42700000 _cell_length_b 4.23148000 _cell_length_c 6.27781000 _cell_angle_alpha 129.09414000 _cell_angle_beta 112.77140000 _cell_angle_gamma 89.99089000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 43.37446818 _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 0.75042241 0.82532539 0.44947860 1 C C1 1 0.27029668 0.68819263 0.46978350 1 C C2 1 0.68319646 0.69026659 0.88113792 1 C C3 1 0.33186104 0.39927750 0.53068905 1 C C4 1 0.33987016 0.82620534 0.03844958 1 C C5 1 0.68987915 0.11477094 0.38869484 1

C-80188-9960-35

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.11194000 _cell_length_b 3.40078000 _cell_length_c 4.78702000 _cell_angle_alpha 77.36989000 _cell_angle_beta 44.08588000 _cell_angle_gamma 78.52768000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 45.35973376 _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 1.09202325 0.82680423 0.59386322 1 C C1 1 0.34518330 0.15411816 0.78520483 1 C C2 1 0.51795356 0.01910037 0.40234269 1 C C3 1 0.74505383 0.20928456 0.73064801 1 C C4 1 -0.00801264 0.79851990 1.14195687 1 C C5 1 -0.00074130 0.53716903 0.92169806 1 C C6 1 0.57235196 0.34719588 0.11305524 1 C C7 1 0.09861854 0.56773598 0.37316667 1

C-13921-7340-24

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.57470000 _cell_length_b 3.87883000 _cell_length_c 4.24665000 _cell_angle_alpha 87.23947000 _cell_angle_beta 87.67449000 _cell_angle_gamma 73.92604000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 72.29546499 _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 0.48424713 0.13409879 0.23737911 1 C C1 1 0.47184651 0.57577286 0.67904822 1 C C2 1 0.99220830 0.16163584 0.25959267 1 C C3 1 0.26756260 0.00847108 0.10583211 1 C C4 1 0.02368580 0.38573932 0.49191064 1 C C5 1 0.23809859 0.77978133 0.87595175 1 C C6 1 0.79120596 0.58711896 0.69077314 1 C C7 1 0.77684151 1.03047872 0.13092403 1 C C8 1 0.91381040 0.78983689 0.88859886 1 C C9 1 0.34871170 0.37398600 0.48052977 1

C-172945-2721-19

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48130000 _cell_length_b 4.21689000 _cell_length_c 3.68918000 _cell_angle_alpha 75.21690000 _cell_angle_beta 109.64488000 _cell_angle_gamma 90.05741000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 34.99838862 _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 0.88092652 0.07169159 0.71408309 1 C C1 1 0.08023523 0.14701338 1.11228278 1 C C2 1 0.56111974 0.36918277 0.07374172 1 C C3 1 0.76213580 0.44458692 0.47165998 1 C C4 1 0.34061278 0.57535725 0.62888309 1 C C5 1 0.30260733 0.94066200 0.55764734 1

C-47646-615-25

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.36454000 _cell_length_b 3.36457000 _cell_length_c 6.94127000 _cell_angle_alpha 99.57018000 _cell_angle_beta 112.04699000 _cell_angle_gamma 83.34803000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 71.69451527 _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 0.85877635 1.18492747 0.09493155 1 C C1 1 0.80972977 0.41419874 0.27617407 1 C C2 1 0.12287708 0.30598534 0.48175798 1 C C3 1 0.41324338 0.66378779 0.61259146 1 C C4 1 0.49200835 0.73104067 0.27526123 1 C C5 1 0.17609276 -0.13270905 0.09569112 1 C C6 1 0.18555634 0.65312940 0.89216072 1 C C7 1 0.48281281 0.94300519 0.47915641 1 C C8 1 0.25516264 -0.06824672 0.75857316 1 C C9 1 0.89598768 0.14618829 0.61269243 1 C C10 1 0.77254877 0.45010988 0.75864912 1 C C11 1 0.54525247 0.29124183 0.88957436 1

C-150717-6846-38

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.49235000 _cell_length_b 6.77607000 _cell_length_c 6.12635000 _cell_angle_alpha 88.04442000 _cell_angle_beta 81.52232000 _cell_angle_gamma 85.50854000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C18 _cell_volume 101.99234185 _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 0.87598187 0.98700633 0.51142347 1 C C1 1 0.47040741 0.65161190 0.55888954 1 C C2 1 0.44805276 0.26783692 0.33459162 1 C C3 1 -0.10029550 0.32811503 0.69021812 1 C C4 1 0.80389576 0.95113555 0.28224005 1 C C5 1 -0.06727107 0.55833493 0.66134097 1 C C6 1 -0.23041305 0.80095341 0.95518465 1 C C7 1 0.31829094 0.48509336 0.98586778 1 C C8 1 0.36712605 0.89156476 0.61645867 1 C C9 1 0.83471126 0.59158399 0.90023811 1 C C10 1 0.91594667 0.21554969 0.48042629 1 C C11 1 0.28107290 0.90961020 0.87077359 1 C C12 1 -0.30893494 0.59847286 0.31432925 1 C C13 1 0.35546205 0.29691207 0.83794807 1 C C14 1 0.69390067 0.12508686 0.14181147 1 C C15 1 0.72911400 0.78628837 0.19453543 1 C C16 1 1.26277211 0.11789083 -0.01228795 1 C C17 1 0.27491012 0.47861393 0.24233767 1