Datasets:

albertvillanova

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carbon_24

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C-189748-4840-21

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48501000 _cell_length_b 4.59858000 _cell_length_c 5.80064000 _cell_angle_alpha 110.28816000 _cell_angle_beta 102.35684000 _cell_angle_gamma 105.69491000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 56.27170063 _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 0.24345339 0.63894190 0.81287700 1 C C1 1 0.74113221 0.39560419 0.05175716 1 C C2 1 0.82587979 0.98937680 0.62792435 1 C C3 1 0.11665426 0.32008543 0.87744280 1 C C4 1 1.00050713 0.77036106 0.19526199 1 C C5 1 0.76371810 0.24975760 0.24190218 1 C C6 1 0.50438430 0.87492826 0.09736459 1 C C7 1 0.67790458 0.65497717 0.66494297 1 C C8 1 0.26091547 0.00635902 0.48041883 1 C C9 1 0.38737777 0.32466917 0.41599213 1

C-177248-5809-8

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48777000 _cell_length_b 4.06189000 _cell_length_c 4.69595000 _cell_angle_alpha 106.02263000 _cell_angle_beta 90.00214000 _cell_angle_gamma 89.99896000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 45.60938986 _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 -0.01481448 0.57909673 0.29107253 1 C C1 1 -0.01491842 0.58692611 -0.05667648 1 C C2 1 0.48531375 0.01432566 0.71397056 1 C C3 1 0.98528124 0.23844476 0.70852651 1 C C4 1 0.98514897 0.24620581 0.36074107 1 C C5 1 0.48511629 1.04498475 0.24640623 1 C C6 1 0.48525079 0.78015351 0.40546182 1 C C7 1 0.48503705 0.81295685 0.93877547 1

C-130526-2423-13

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48091000 _cell_length_b 3.68844000 _cell_length_c 4.21640000 _cell_angle_alpha 75.26456000 _cell_angle_beta 89.93000000 _cell_angle_gamma 70.38468000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 34.99823809 _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 0.59168057 0.33204103 0.42692316 1 C C1 1 0.01356540 0.48839242 0.55813599 1 C C2 1 1.13154978 0.24689668 0.93073870 1 C C3 1 0.81168253 0.88698858 0.63307578 1 C C4 1 0.33084440 0.84916118 -0.14481371 1 C C5 1 0.55276813 0.40416131 0.06150598 1

C-177268-8621-46

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.18523000 _cell_length_b 4.18146000 _cell_length_c 4.66359000 _cell_angle_alpha 104.68791000 _cell_angle_beta 89.01802000 _cell_angle_gamma 77.59231000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 58.51192253 _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 -0.02844603 0.38629737 0.17536480 1 C C1 1 0.73304007 0.62439290 0.72953582 1 C C2 1 0.73978231 0.62079920 0.04049120 1 C C3 1 0.41914671 0.93611251 0.72464410 1 C C4 1 0.28836003 1.07022841 0.49117907 1 C C5 1 0.26587419 0.09864454 0.01483908 1 C C6 1 0.45272314 -0.08825613 0.20222418 1 C C7 1 -0.02589293 0.38129939 0.48548545 1

C-193934-9379-11

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.46411000 _cell_length_b 3.39172000 _cell_length_c 5.28226000 _cell_angle_alpha 86.91349000 _cell_angle_beta 89.98456000 _cell_angle_gamma 68.71934000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 41.06817036 _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 0.41017612 0.87479887 0.03536713 1 C C1 1 0.92740567 -0.15883989 0.16200489 1 C C2 1 -0.21860172 0.13220862 0.63504446 1 C C3 1 0.96083497 0.77156366 0.43697725 1 C C4 1 0.55367042 0.58497042 0.56348020 1 C C5 1 0.37487475 0.94475992 0.76016927 1

C-142763-5042-15

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.42100000 _cell_length_b 3.42576000 _cell_length_c 4.88927000 _cell_angle_alpha 70.22038000 _cell_angle_beta 69.41181000 _cell_angle_gamma 90.29795000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 49.97137225 _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 0.15107177 0.70483592 0.81371608 1 C C1 1 0.91924819 0.44732730 0.47610789 1 C C2 1 0.83265553 -0.11252153 0.97283024 1 C C3 1 0.72571344 0.80664525 0.31010894 1 C C4 1 0.25912018 0.78727118 0.47606529 1 C C5 1 0.06590139 1.14617400 0.30987578 1 C C6 1 0.66299802 0.21698694 0.81282060 1 C C7 1 0.32088948 0.37522114 -0.02667013 1

C-106846-6379-20

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.50335000 _cell_length_b 3.29926000 _cell_length_c 7.10711000 _cell_angle_alpha 66.16390000 _cell_angle_beta 89.07813000 _cell_angle_gamma 67.76696000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 49.04726275 _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 -0.05195508 0.49045135 0.14297438 1 C C1 1 0.78820989 0.82264265 0.81205794 1 C C2 1 0.04690682 0.30642184 0.96936849 1 C C3 1 0.40484260 0.54513744 0.44687474 1 C C4 1 0.76635712 0.82878680 0.44708785 1 C C5 1 0.68678577 0.02292714 0.96951518 1 C C6 1 0.66225619 0.03008046 0.60440936 1 C C7 1 0.50716089 0.35969892 0.27355646 1

C-80205-231-7

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.42605000 _cell_length_b 4.87039000 _cell_length_c 8.43673000 _cell_angle_alpha 89.52685000 _cell_angle_beta 89.99165000 _cell_angle_gamma 119.91548000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 86.40073843 _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 0.32154402 0.49686779 0.66244175 1 C C1 1 0.26264601 -0.07024871 0.87981718 1 C C2 1 0.66529404 0.34106441 0.67623530 1 C C3 1 0.32074821 -0.00748505 0.70578577 1 C C4 1 0.31761007 0.98066825 0.20547887 1 C C5 1 0.32439127 0.48474643 0.16142566 1 C C6 1 0.66771568 0.32845687 0.17422556 1 C C7 1 0.67355350 0.84532050 0.63225452 1 C C8 1 0.73313090 0.90087541 0.45787612 1 C C9 1 0.67054500 0.83328658 0.13140030 1 C C10 1 0.25970203 0.92612507 0.37984954 1 C C11 1 0.73134156 0.89821058 0.95770133 1

C-50227-3962-68

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.38941000 _cell_length_b 4.77769000 _cell_length_c 7.44888000 _cell_angle_alpha 97.44840000 _cell_angle_beta 104.42701000 _cell_angle_gamma 76.44090000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C20 _cell_volume 113.23868711 _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 0.55242661 0.82183112 0.75500987 1 C C1 1 0.53216468 0.33815067 0.95725038 1 C C2 1 0.20433676 0.16504024 -0.04461557 1 C C3 1 -0.27561028 1.03896087 0.67588032 1 C C4 1 0.80931158 -0.06401418 0.12175154 1 C C5 1 0.27014312 0.62451091 -0.03726043 1 C C6 1 1.04968826 0.51276334 0.58609696 1 C C7 1 0.45882444 0.87518587 -0.05216606 1 C C8 1 0.92670228 0.21814335 0.09525381 1 C C9 1 1.06184302 0.42548321 0.24901791 1 C C10 1 0.48380855 0.28972084 0.36675338 1 C C11 1 0.14805268 0.95064856 0.44346364 1 C C12 1 0.36067875 0.21169317 0.53198186 1 C C13 1 0.13619874 0.81932091 0.61127176 1 C C14 1 0.15104704 0.68096015 0.15453850 1 C C15 1 0.75363034 0.50915344 0.39258561 1 C C16 1 0.45971337 0.78221511 0.32750749 1 C C17 1 0.70469886 -0.00269568 0.30641375 1 C C18 1 0.89105226 0.54997107 0.76709573 1 C C19 1 0.81758295 1.27302896 0.81601874 1

C-113064-8679-39

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.46356000 _cell_length_b 5.46409000 _cell_length_c 6.38983000 _cell_angle_alpha 70.27270000 _cell_angle_beta 78.87833000 _cell_angle_gamma 63.19168000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 72.17916140 _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 -0.06832547 1.15605553 -0.01298846 1 C C1 1 0.60127790 0.74830188 0.46460338 1 C C2 1 1.05953694 0.26614318 0.50903121 1 C C3 1 0.97784731 0.68488733 0.83043333 1 C C4 1 0.47353511 0.51172053 0.19133121 1 C C5 1 0.79713178 0.17388531 0.22026702 1 C C6 1 -0.12540999 0.54831119 0.31686614 1 C C7 1 0.49130520 1.15244358 0.87800400 1 C C8 1 1.13172580 0.64644167 0.60551763 1 C C9 1 0.33511249 0.06640879 0.35912974 1 C C10 1 0.46649099 0.29565747 0.63669034 1 C C11 1 0.48011733 0.62766404 0.94416927 1

C-40122-8937-4

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.44685000 _cell_length_b 6.45278000 _cell_length_c 8.12995000 _cell_angle_alpha 113.49780000 _cell_angle_beta 104.94460000 _cell_angle_gamma 100.95656000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C14 _cell_volume 107.34396771 _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 0.15071176 0.30183275 0.28538290 1 C C1 1 -0.04293888 0.93321966 0.69746347 1 C C2 1 0.23186981 0.51533165 0.25545073 1 C C3 1 0.28334830 0.59891583 0.68775031 1 C C4 1 0.51231890 -0.01305872 0.30702281 1 C C5 1 -0.15776770 0.65561358 0.30161045 1 C C6 1 0.36023606 0.30689589 -0.05777901 1 C C7 1 0.71822791 0.48304639 0.67920992 1 C C8 1 0.60157524 0.25995372 0.66908914 1 C C9 1 1.10503779 0.17859841 0.72093644 1 C C10 1 0.60326024 0.19622853 0.28960713 1 C C11 1 0.95717017 0.87475881 0.30795322 1 C C12 1 0.40305106 0.82498656 0.69742062 1 C C13 1 0.96823364 0.36536193 0.03391976 1

C-148264-7891-31

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.42631000 _cell_length_b 4.15205000 _cell_length_c 6.25454000 _cell_angle_alpha 69.79916000 _cell_angle_beta 101.18725000 _cell_angle_gamma 89.93532000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 57.85074813 _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 1.13862790 0.80957523 0.89714699 1 C C1 1 0.16275010 0.43518656 0.94221850 1 C C2 1 0.01572547 1.04880352 0.65058735 1 C C3 1 0.36852785 0.50914862 0.35951953 1 C C4 1 0.81917901 0.65390620 0.26092107 1 C C5 1 0.46601616 0.19386462 0.55173646 1 C C6 1 0.69819188 -0.10782349 0.01513157 1 C C7 1 0.67826513 0.26474534 0.97340362 1

C-73637-6506-48

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.51129000 _cell_length_b 4.29087000 _cell_length_c 5.06055000 _cell_angle_alpha 79.63393000 _cell_angle_beta 68.98882000 _cell_angle_gamma 64.76053000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 46.02150884 _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 0.31698446 0.16878899 0.36704144 1 C C1 1 0.61689661 0.40966437 0.37123626 1 C C2 1 0.75859850 0.61329284 0.11093919 1 C C3 1 0.15210586 0.65688411 0.60891168 1 C C4 1 0.60591020 -0.01729976 0.08304300 1 C C5 1 0.16400326 1.08333087 -0.10269477 1 C C6 1 0.01333243 0.45239196 0.86760950 1 C C7 1 0.45110460 0.89761471 0.61397229 1

C-41300-4225-34

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.53503000 _cell_length_b 2.47939000 _cell_length_c 6.24133000 _cell_angle_alpha 101.51537000 _cell_angle_beta 112.85279000 _cell_angle_gamma 90.05728000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 35.28770841 _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 1.08137714 0.60765724 0.22280029 1 C C1 1 0.28597280 0.95451989 0.91929810 1 C C2 1 0.13767994 0.37621392 0.76460876 1 C C3 1 0.93838623 0.03686134 0.08047990 1 C C4 1 0.34193765 0.72292208 0.46067811 1 C C5 1 0.48556264 0.29415712 0.60370323 1

C-106869-4718-22

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.53097000 _cell_length_b 4.15989000 _cell_length_c 4.78702000 _cell_angle_alpha 89.97886000 _cell_angle_beta 74.84509000 _cell_angle_gamma 89.93055000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 48.64757734 _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 1.04956133 -0.00396389 0.81115166 1 C C1 1 0.91939290 0.82864250 1.06794490 1 C C2 1 -0.08077146 0.49604269 0.06798504 1 C C3 1 0.04993334 0.32864786 0.81120099 1 C C4 1 0.19422720 0.84718729 0.52157361 1 C C5 1 0.19431511 0.47729851 0.52159755 1 C C6 1 0.77497296 -0.02270349 0.35753158 1 C C7 1 0.77494312 0.34716993 0.35749349 1

C-170344-2342-13

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.27086000 _cell_length_b 3.27404000 _cell_length_c 4.23799000 _cell_angle_alpha 55.99193000 _cell_angle_beta 95.21683000 _cell_angle_gamma 80.85660000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 36.23624321 _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 0.28600942 0.69634424 0.08607455 1 C C1 1 0.92486130 0.05680155 1.08630452 1 C C2 1 0.49931104 0.14611273 0.84894445 1 C C3 1 0.13908126 0.50692552 0.84933600 1 C C4 1 0.55337478 0.26018622 0.46749660 1 C C5 1 0.87008960 0.94286674 0.46778398 1

C-126183-8981-53

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48095000 _cell_length_b 4.83905000 _cell_length_c 3.68808000 _cell_angle_alpha 111.45722000 _cell_angle_beta 109.64550000 _cell_angle_gamma 104.85425000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 34.98663842 _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 0.27536428 0.92050330 0.43845211 1 C C1 1 0.25090573 0.21816424 0.09388186 1 C C2 1 -0.04006012 0.34892355 0.38162341 1 C C3 1 0.97626683 0.14228576 0.62070003 1 C C4 1 0.29142734 0.71391807 0.67798704 1 C C5 1 1.00029105 0.84489089 0.96555626 1

C-193952-2283-39

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48445000 _cell_length_b 4.77591000 _cell_length_c 4.99535000 _cell_angle_alpha 83.44052000 _cell_angle_beta 90.00174000 _cell_angle_gamma 105.10555000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 56.82242242 _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 1.10118290 0.86123030 -0.02258465 1 C C1 1 0.73351162 0.13111418 0.58445789 1 C C2 1 -0.56253811 0.53518042 0.35514059 1 C C3 1 0.45787645 0.57769496 0.65183202 1 C C4 1 -0.13040957 0.40147132 0.73848149 1 C C5 1 0.23851319 0.14248756 0.11459058 1 C C6 1 0.82670574 0.31845863 1.02780254 1 C C7 1 0.96379430 0.58932116 0.18342168 1 C C8 1 0.26115227 0.18506791 0.41183325 1 C C9 1 0.59978731 0.85827956 0.79060673 1

C-113076-4059-44

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48429000 _cell_length_b 4.08633000 _cell_length_c 4.67817000 _cell_angle_alpha 83.32081000 _cell_angle_beta 74.56347000 _cell_angle_gamma 89.99470000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 45.44351670 _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 0.70748332 0.86374859 0.68358764 1 C C1 1 0.97634591 0.80216552 0.14236274 1 C C2 1 0.54913231 0.68303727 -0.00216506 1 C C3 1 1.03652387 0.15805481 0.02582996 1 C C4 1 0.49280490 0.32755896 0.11194089 1 C C5 1 0.81895915 0.62129891 0.45636157 1 C C6 1 0.20669163 0.08853820 0.68543346 1 C C7 1 0.32056400 0.39491205 0.45367120 1

C-172947-5402-31

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.36323000 _cell_length_b 3.42840000 _cell_length_c 4.27434000 _cell_angle_alpha 103.33392000 _cell_angle_beta 102.58872000 _cell_angle_gamma 64.99259000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 43.05348095 _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 1.04225104 0.30487450 0.02242741 1 C C1 1 0.48388515 0.36224355 0.51989866 1 C C2 1 0.64243607 0.51934993 0.83203237 1 C C3 1 0.69918509 0.96182877 0.32930444 1 C C4 1 0.08418186 0.57675954 0.32918650 1 C C5 1 0.42731810 -0.08013799 0.02240092 1

C-141024-202-44

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48077000 _cell_length_b 3.68826000 _cell_length_c 4.21570000 _cell_angle_alpha 104.76621000 _cell_angle_beta 89.96032000 _cell_angle_gamma 109.61720000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 34.98078588 _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 0.46085204 0.69551914 0.20377405 1 C C1 1 0.34123371 0.45356795 0.83101251 1 C C2 1 0.88220452 0.53825913 0.33461415 1 C C3 1 0.65935693 0.09320276 0.12851708 1 C C4 1 -0.08089601 0.60977380 0.69968149 1 C C5 1 0.13976901 0.05502282 0.90610241 1

C-170370-9311-31

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.42913000 _cell_length_b 3.05343000 _cell_length_c 6.01958000 _cell_angle_alpha 83.28290000 _cell_angle_beta 84.34663000 _cell_angle_gamma 102.09206000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 43.00870839 _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 0.77457261 0.78742633 0.99536901 1 C C1 1 0.55126443 0.34396611 0.44076816 1 C C2 1 0.44112663 0.12047581 0.66193183 1 C C3 1 -0.11539590 1.01101302 0.77424190 1 C C4 1 1.10783834 0.45367300 0.32853591 1 C C5 1 0.21803178 -0.32228627 0.10754140 1

C-47627-477-24

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.43859000 _cell_length_b 3.43824000 _cell_length_c 5.83102000 _cell_angle_alpha 81.03774000 _cell_angle_beta 80.98774000 _cell_angle_gamma 87.61356000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 67.24556729 _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 0.62117657 0.69652306 0.86976155 1 C C1 1 0.81510578 0.24982059 0.33223891 1 C C2 1 0.80976124 0.88690592 0.03023910 1 C C3 1 0.09835000 0.17526173 0.87621335 1 C C4 1 0.39924562 0.97667097 0.71396715 1 C C5 1 0.33164618 0.40935140 0.02374622 1 C C6 1 0.25761306 0.69139665 0.56769249 1 C C7 1 0.17260537 -0.10647308 0.33228047 1 C C8 1 0.90165925 0.47422434 0.71376313 1 C C9 1 0.61551638 0.33415813 0.56788037 1 C C10 1 1.03161001 0.60687340 0.18618813 1 C C11 1 0.52920144 0.10939598 0.18606255 1

C-189730-9377-25

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.76307000 _cell_length_b 3.63328000 _cell_length_c 3.60199000 _cell_angle_alpha 109.70559000 _cell_angle_beta 98.15539000 _cell_angle_gamma 99.21285000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 44.73749733 _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 0.58339013 0.54109748 0.32553747 1 C C1 1 -0.10759923 0.19530650 0.63395176 1 C C2 1 0.08499773 0.60052112 0.82413761 1 C C3 1 0.58328802 0.16120602 0.32549410 1 C C4 1 0.89192986 0.81496438 0.63348225 1 C C5 1 0.39047959 0.75593109 0.13506362 1

C-192690-3641-54

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.50299000 _cell_length_b 6.41685000 _cell_length_c 6.96441000 _cell_angle_alpha 84.53509000 _cell_angle_beta 79.44142000 _cell_angle_gamma 89.96640000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C18 _cell_volume 109.44752112 _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 0.80530851 0.23997802 0.21482539 1 C C1 1 0.58972769 0.81700086 0.65585434 1 C C2 1 0.42849688 0.67195071 0.97229344 1 C C3 1 0.24101454 0.76218315 0.35603997 1 C C4 1 1.07693657 0.68588631 0.68050274 1 C C5 1 0.48045647 0.90085575 0.86186801 1 C C6 1 0.63006869 0.23373603 0.57033845 1 C C7 1 0.16385845 0.57359726 0.51166964 1 C C8 1 0.97187744 0.35306790 0.87041097 1 C C9 1 0.68387602 0.45678630 0.47319632 1 C C10 1 0.70903430 0.88292067 0.41994247 1 C C11 1 0.97082727 0.02833613 0.87845364 1 C C12 1 0.79302172 0.47040199 0.24982779 1 C C13 1 0.97322059 0.57973527 0.88030515 1 C C14 1 0.32269141 0.60824632 0.18951145 1 C C15 1 0.72069028 0.11315424 0.39078948 1 C C16 1 0.89664547 0.19693924 1.02003553 1 C C17 1 0.05863769 0.21052386 0.70517592 1

C-184060-4400-35

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.50988000 _cell_length_b 5.52554000 _cell_length_c 6.11838000 _cell_angle_alpha 94.05206000 _cell_angle_beta 90.66876000 _cell_angle_gamma 72.12268000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C14 _cell_volume 80.54903132 _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 0.32050214 0.15600175 0.79141134 1 C C1 1 0.92414423 0.88632228 0.49887534 1 C C2 1 0.11663614 0.61595020 0.07966116 1 C C3 1 0.94409363 0.85330114 0.24762249 1 C C4 1 0.97543880 0.29209940 0.44944110 1 C C5 1 0.74570862 0.31989624 0.82852399 1 C C6 1 0.31380209 0.05424028 0.55724061 1 C C7 1 0.69144112 0.49122887 0.62867404 1 C C8 1 0.02637089 0.77762310 0.87985221 1 C C9 1 -0.00203767 0.26461371 0.23340000 1 C C10 1 0.08018327 0.65772294 0.64724706 1 C C11 1 1.42524417 0.93576064 0.92389107 1 C C12 1 0.34183204 0.99453593 0.16566496 1 C C13 1 0.72520293 0.45080563 0.06474022 1

C-172947-5402-8

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47565000 _cell_length_b 3.72250000 _cell_length_c 4.91862000 _cell_angle_alpha 67.74633000 _cell_angle_beta 59.75970000 _cell_angle_gamma 89.98896000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 35.19901626 _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 0.60701960 0.20208894 0.75908069 1 C C1 1 0.32848368 0.35939447 0.03690847 1 C C2 1 0.60741438 0.24845751 0.25817986 1 C C3 1 0.32942415 0.40566226 0.53607886 1 C C4 1 0.32864715 0.81349233 0.53627580 1 C C5 1 0.60664174 0.79432449 0.75883782 1

C-53834-8651-3

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.19172000 _cell_length_b 3.93161000 _cell_length_c 4.85604000 _cell_angle_alpha 74.72332000 _cell_angle_beta 70.62648000 _cell_angle_gamma 85.23310000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 72.82849916 _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 0.58637875 0.42927959 0.61480546 1 C C1 1 0.61967684 0.46960192 0.09705183 1 C C2 1 0.47268220 0.32031648 0.92979658 1 C C3 1 0.98986629 0.83299133 0.17279447 1 C C4 1 0.23150382 0.07649944 0.44140549 1 C C5 1 0.99088060 0.83137234 0.65413295 1 C C6 1 0.47363125 0.31887138 0.41117911 1 C C7 1 0.23165774 0.07556623 0.14260404 1 C C8 1 0.84413187 0.68194243 0.48686911 1 C C9 1 0.87762785 0.72212476 -0.03090165 1

C-96690-1826-30

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48101000 _cell_length_b 3.68891000 _cell_length_c 4.89829000 _cell_angle_alpha 66.81954000 _cell_angle_beta 59.56462000 _cell_angle_gamma 70.30216000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 34.99219740 _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 0.47831336 0.86811217 0.57067486 1 C C1 1 0.76990971 1.02530272 0.70102263 1 C C2 1 0.45472969 0.51178881 0.27261307 1 C C3 1 0.43825706 -0.04207860 0.06567985 1 C C4 1 0.75329084 0.47131249 0.49430696 1 C C5 1 0.72859224 0.11438281 1.19673033 1

C-13638-5850-50

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.28899000 _cell_length_b 3.28469000 _cell_length_c 6.07731000 _cell_angle_alpha 62.50847000 _cell_angle_beta 45.07449000 _cell_angle_gamma 49.17888000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 45.87377848 _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 0.22696548 0.66741564 1.01916506 1 C C1 1 0.86494293 0.66742676 0.01915962 1 C C2 1 0.40649729 0.66740327 0.33966436 1 C C3 1 1.04438672 0.66744938 0.33966972 1 C C4 1 0.31392892 0.12835399 -0.16032237 1 C C5 1 0.49650768 0.12832025 0.51917297 1 C C6 1 0.67595146 0.12834287 0.83968307 1 C C7 1 0.13439710 0.12836636 0.51917833 1

C-40102-7970-26

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43093000 _cell_length_b 3.11233000 _cell_length_c 6.29808000 _cell_angle_alpha 101.92936000 _cell_angle_beta 90.43310000 _cell_angle_gamma 112.08082000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 43.01035240 _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 0.34290743 0.58857456 0.81322181 1 C C1 1 1.00998563 -0.07739213 0.14635482 1 C C2 1 0.89945125 0.70297385 0.92408004 1 C C3 1 0.67611440 0.25458265 0.48024985 1 C C4 1 0.56607262 0.03609695 0.25792900 1 C C5 1 0.23253967 0.36890473 0.59097977 1

C-193946-2107-31

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48020000 _cell_length_b 4.24182000 _cell_length_c 5.62735000 _cell_angle_alpha 97.83767000 _cell_angle_beta 77.25122000 _cell_angle_gamma 90.00620000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 57.17639043 _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 0.20438892 0.72950531 0.77432949 1 C C1 1 0.33531360 0.55415841 0.51203576 1 C C2 1 0.83478494 0.33294877 0.51300496 1 C C3 1 0.65994214 0.91618815 0.86249381 1 C C4 1 0.15092028 0.41848255 0.87957510 1 C C5 1 0.51011434 0.97087856 0.16471389 1 C C6 1 0.96610943 0.15716056 0.25148398 1 C C7 1 1.01987804 0.46828328 0.14542314 1 C C8 1 0.70310118 0.24126901 0.77668539 1 C C9 1 0.46732294 0.64508719 0.24871148 1

C-40091-1213-15

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.55146000 _cell_length_b 4.52497000 _cell_length_c 3.92489000 _cell_angle_alpha 100.38952000 _cell_angle_beta 98.03442000 _cell_angle_gamma 128.07709000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 59.20822070 _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 0.96561090 0.73332768 0.12080348 1 C C1 1 -0.05864020 0.75702570 0.49389216 1 C C2 1 0.60902406 0.73523054 0.56412714 1 C C3 1 0.95844681 0.38086131 1.07218743 1 C C4 1 0.34778493 0.08759973 0.74917377 1 C C5 1 0.74207166 0.30432312 0.37637929 1 C C6 1 0.68048542 0.11029683 0.67952978 1 C C7 1 0.33103538 0.46491135 0.17140272 1 C C8 1 0.54746900 0.54084206 0.86712270 1 C C9 1 0.32395135 0.11205849 0.12287232 1

C-9603-8567-23

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.50342000 _cell_length_b 4.65793000 _cell_length_c 4.68190000 _cell_angle_alpha 103.80812000 _cell_angle_beta 100.37749000 _cell_angle_gamma 121.61060000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 58.72528714 _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 0.94577964 0.56080533 0.14763312 1 C C1 1 0.94561779 1.00571346 0.91081359 1 C C2 1 0.94478872 0.53335863 0.62500184 1 C C3 1 -0.05471126 0.24519232 0.46469404 1 C C4 1 0.94727386 0.72340414 0.43886874 1 C C5 1 0.94552483 0.25043706 0.15285767 1 C C6 1 -0.05250155 0.01190395 0.59990479 1 C C7 1 -0.05410432 0.69557151 -0.08384659 1

C-170344-2342-10

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.51388000 _cell_length_b 4.79184000 _cell_length_c 5.04312000 _cell_angle_alpha 87.37651000 _cell_angle_beta 92.05102000 _cell_angle_gamma 72.15441000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 57.68711008 _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 -0.05339945 0.22834611 0.90830366 1 C C1 1 0.54506937 1.05113647 0.99029265 1 C C2 1 0.17704359 0.75469365 0.66637245 1 C C3 1 0.64195637 0.93487602 0.28486384 1 C C4 1 0.67269344 0.77310195 0.83402841 1 C C5 1 0.88864499 0.28725401 0.59626466 1 C C6 1 0.96394862 0.60529576 0.26112903 1 C C7 1 0.26056222 0.47090021 0.52207929 1 C C8 1 0.85184557 0.51711944 0.02576603 1 C C9 1 1.08402308 0.99984888 0.45158368 1

C-136247-3248-27

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.46001000 _cell_length_b 3.39728000 _cell_length_c 6.01879000 _cell_angle_alpha 109.20085000 _cell_angle_beta 101.77856000 _cell_angle_gamma 111.27756000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 41.16577609 _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 0.92501482 0.63052259 0.80579675 1 C C1 1 0.78138267 -0.05823560 0.20825796 1 C C2 1 0.67967843 0.41698319 0.52983771 1 C C3 1 0.30955646 0.87327645 0.33478984 1 C C4 1 0.53871333 0.73157502 0.93239786 1 C C5 1 0.14917320 0.48377854 0.40283880 1

C-13669-3058-11

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.55779000 _cell_length_b 4.60825000 _cell_length_c 4.57680000 _cell_angle_alpha 103.89403000 _cell_angle_beta 90.05113000 _cell_angle_gamma 106.25161000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 50.14115434 _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 1.05520486 0.19133316 1.00307971 1 C C1 1 0.63097648 0.34087513 -0.09864920 1 C C2 1 0.79794519 0.67326117 0.04840185 1 C C3 1 1.05306991 0.18750401 0.36473286 1 C C4 1 0.80785613 0.69288174 0.56582873 1 C C5 1 0.63286726 0.34528650 0.53913060 1 C C6 1 -0.10994748 0.85892176 0.85709598 1 C C7 1 -0.11970025 0.83986774 0.33963318 1

C-126179-5885-3

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48275000 _cell_length_b 3.84388000 _cell_length_c 3.74800000 _cell_angle_alpha 89.98366000 _cell_angle_beta 89.99447000 _cell_angle_gamma 90.02784000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 35.76863138 _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 0.64313843 0.43502557 0.36842433 1 C C1 1 0.64338709 0.02481161 0.36828749 1 C C2 1 0.14342113 0.02492662 0.13264742 1 C C3 1 0.14323116 0.72990272 0.86486739 1 C C4 1 0.14317095 0.43514448 0.13280581 1 C C5 1 0.64324054 0.72979860 0.63620856 1

C-145302-9438-51

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.52789000 _cell_length_b 5.40117000 _cell_length_c 4.71070000 _cell_angle_alpha 118.96176000 _cell_angle_beta 101.77517000 _cell_angle_gamma 111.04106000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 46.55895760 _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 0.51843057 0.98336432 0.61393056 1 C C1 1 -0.28835709 0.51851289 -0.05131481 1 C C2 1 0.03875003 0.22192957 0.32015108 1 C C3 1 0.96137535 0.71085541 0.81941975 1 C C4 1 0.64349691 0.92656812 -0.08433240 1 C C5 1 0.16323724 0.16533986 0.62247967 1 C C6 1 0.72083359 0.43747433 0.41642869 1 C C7 1 0.97044191 0.63034349 0.28720295 1

C-145307-9829-43

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47644000 _cell_length_b 4.53470000 _cell_length_c 8.01427000 _cell_angle_alpha 127.64525000 _cell_angle_beta 89.67657000 _cell_angle_gamma 77.75516000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 68.57013805 _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 0.16418373 0.29028819 0.92592753 1 C C1 1 0.90802882 0.54998753 0.16704799 1 C C2 1 0.43523642 0.71393960 0.46750876 1 C C3 1 0.05399536 0.52142538 0.63969307 1 C C4 1 0.66715526 0.27168781 0.32638208 1 C C5 1 0.83478470 0.14731831 0.10664575 1 C C6 1 0.88314149 0.83910546 0.60464769 1 C C7 1 0.38525226 0.98384350 0.96320965 1 C C8 1 0.68409760 0.26128314 0.80736631 1 C C9 1 0.34084200 0.76911502 0.30125426 1 C C10 1 0.55145784 0.55852871 0.76206439 1 C C11 1 0.19124401 0.18424535 0.39657401 1

C-145315-3954-13

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47632000 _cell_length_b 6.17951000 _cell_length_c 7.55988000 _cell_angle_alpha 103.36496000 _cell_angle_beta 70.93557000 _cell_angle_gamma 101.58175000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C16 _cell_volume 105.38672708 _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 0.80424666 0.29311895 0.15021628 1 C C1 1 0.55390433 0.04801464 0.78020272 1 C C2 1 0.58616939 0.86751825 0.15903591 1 C C3 1 0.37608240 0.84785199 0.35896449 1 C C4 1 0.20565745 0.38529224 0.79805080 1 C C5 1 0.77494233 0.78715642 0.43011099 1 C C6 1 0.60443623 0.63945045 1.02787279 1 C C7 1 0.83850578 0.71046925 0.82763770 1 C C8 1 1.09846404 0.45762628 0.44009940 1 C C9 1 -0.05917483 0.95820452 0.84923821 1 C C10 1 0.57642911 0.57494386 0.52067072 1 C C11 1 0.37986403 0.60428988 0.73242786 1 C C12 1 0.03548692 0.48428653 0.01825502 1 C C13 1 0.68552234 0.25871868 0.75511312 1 C C14 1 0.21043295 0.33614755 0.26618046 1 C C15 1 0.77407995 1.04601940 0.05971092 1

C-102881-6389-37

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.97735000 _cell_length_b 3.82949000 _cell_length_c 4.21125000 _cell_angle_alpha 70.23926000 _cell_angle_beta 70.86671000 _cell_angle_gamma 76.86536000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 56.53960375 _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 0.35156247 -0.01450357 0.74057112 1 C C1 1 0.84812983 0.48200303 0.40906627 1 C C2 1 0.85157355 0.48547416 0.74057307 1 C C3 1 0.60270447 0.73748237 0.23959667 1 C C4 1 0.09931965 0.23375617 0.90815965 1 C C5 1 0.34816068 0.98197843 0.40904925 1 C C6 1 0.59931431 0.73376062 0.90817750 1 C C7 1 1.10271865 1.23747510 0.23958557 1

C-106889-5288-2

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.32386000 _cell_length_b 3.32337000 _cell_length_c 4.33551000 _cell_angle_alpha 89.60328000 _cell_angle_beta 89.57560000 _cell_angle_gamma 83.49633000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 47.58144878 _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 0.22756837 -0.11355971 0.25716287 1 C C1 1 0.47759416 0.13807886 0.77348374 1 C C2 1 0.49988214 0.15982748 0.42406611 1 C C3 1 0.75299044 0.40862110 -0.05933959 1 C C4 1 0.87365560 0.23944414 0.25721546 1 C C5 1 0.14854507 0.51250700 0.42423071 1 C C6 1 0.12690870 0.48840141 0.77389684 1 C C7 1 0.39864743 0.76435292 0.94074167 1

C-9592-5537-16

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.37456000 _cell_length_b 4.16422000 _cell_length_c 6.11518000 _cell_angle_alpha 115.47903000 _cell_angle_beta 105.58508000 _cell_angle_gamma 79.48719000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 74.50182328 _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 0.26430595 1.15892479 0.84112960 1 C C1 1 0.60636753 0.04113350 1.00338928 1 C C2 1 0.52362948 0.04082058 0.24478797 1 C C3 1 0.17478040 1.01269706 0.59557255 1 C C4 1 0.81866659 0.70117068 0.86591551 1 C C5 1 1.15883968 0.32378179 0.32961638 1 C C6 1 0.47109587 0.67134002 0.21725457 1 C C7 1 0.72952665 0.55556490 0.62051654 1 C C8 1 0.08448837 0.49733494 0.00239872 1 C C9 1 -0.16507559 0.38756767 0.13130515 1 C C10 1 0.90956817 0.21637824 0.45930794 1 C C11 1 0.38622840 0.67123963 0.45797498 1

C-130534-5496-43

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.87085000 _cell_length_b 3.63402000 _cell_length_c 4.81780000 _cell_angle_alpha 67.88516000 _cell_angle_beta 84.45834000 _cell_angle_gamma 105.92413000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 43.63679423 _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 0.46502697 0.85373595 0.27285892 1 C C1 1 0.45820021 0.79093336 0.77350230 1 C C2 1 0.46869709 0.06819572 0.46336748 1 C C3 1 0.45836928 0.41072735 0.77289000 1 C C4 1 0.46122212 1.00470928 0.96451681 1 C C5 1 0.46803282 0.44787903 0.46453999 1

C-170340-7457-44

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48783000 _cell_length_b 3.51767000 _cell_length_c 4.30431000 _cell_angle_alpha 114.12001000 _cell_angle_beta 106.79390000 _cell_angle_gamma 89.98132000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 32.61330168 _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 0.23092931 0.92686120 0.21134506 1 C C1 1 0.39789716 0.34408597 0.54492091 1 C C2 1 0.56426264 0.26019453 0.87801172 1 C C3 1 0.73123049 0.67741930 0.21158758 1 C C4 1 0.06456382 0.01075264 0.87825424 1 C C5 1 -0.10240402 0.59352786 0.54467839 1

C-113083-5385-48

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.34641000 _cell_length_b 4.37339000 _cell_length_c 4.32128000 _cell_angle_alpha 83.08336000 _cell_angle_beta 106.07805000 _cell_angle_gamma 106.87320000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 58.09759993 _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 0.73212506 0.89606175 0.56531223 1 C C1 1 0.35826001 0.70935980 0.37915379 1 C C2 1 0.86189958 0.18702044 0.40426616 1 C C3 1 0.54531738 0.18227548 0.09342189 1 C C4 1 0.54429914 0.42386155 0.85170519 1 C C5 1 0.22850009 0.41842311 0.53984114 1 C C6 1 0.86160252 0.73517667 0.85633521 1 C C7 1 0.22879942 0.86975391 0.08805600 1

C-130501-2246-44

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48066000 _cell_length_b 3.68950000 _cell_length_c 4.21476000 _cell_angle_alpha 104.70579000 _cell_angle_beta 90.04807000 _cell_angle_gamma 70.37459000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 34.99281511 _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 0.39345613 0.43456145 0.17595427 1 C C1 1 0.59496990 1.03613795 0.25081498 1 C C2 1 0.71335665 0.79528026 0.87837858 1 C C3 1 0.91247521 0.39710816 -0.04669250 1 C C4 1 0.17333913 0.87924322 0.38197056 1 C C5 1 0.13489558 0.95206417 0.74719990 1

C-189700-5976-20

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43081000 _cell_length_b 4.10617000 _cell_length_c 5.50361000 _cell_angle_alpha 97.54890000 _cell_angle_beta 76.80584000 _cell_angle_gamma 125.73488000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 43.41366219 _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 0.35020382 0.32186307 0.38578835 1 C C1 1 0.01725229 0.76486158 0.94058103 1 C C2 1 0.35063549 0.98706423 0.71862191 1 C C3 1 0.01643423 0.09629872 0.60662689 1 C C4 1 0.01623537 0.43143373 0.27394229 1 C C5 1 0.35160382 0.65560947 0.05254542 1

C-13900-9247-39

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48141000 _cell_length_b 4.21733000 _cell_length_c 3.68933000 _cell_angle_alpha 104.75723000 _cell_angle_beta 70.34915000 _cell_angle_gamma 90.03453000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 35.00690188 _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 0.06424413 0.15533049 0.11282400 1 C C1 1 0.84446456 0.36155591 0.55805763 1 C C2 1 0.58389912 0.93330579 0.07449197 1 C C3 1 0.26640327 0.23037913 0.71428449 1 C C4 1 0.38455830 -0.14242642 0.47215623 1 C C5 1 0.80575471 0.72694719 0.62951858 1

C-172924-5707-47

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.45221000 _cell_length_b 5.44097000 _cell_length_c 4.91816000 _cell_angle_alpha 90.01304000 _cell_angle_beta 89.99412000 _cell_angle_gamma 63.16180000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 58.55179580 _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 0.72212314 0.26205237 0.46721784 1 C C1 1 0.21607979 0.76990015 0.46688335 1 C C2 1 0.79708645 0.18755395 0.75741157 1 C C3 1 0.70923988 0.77685913 0.92899739 1 C C4 1 0.46943588 1.01606420 0.11909788 1 C C5 1 0.96922927 1.01621605 0.29743036 1 C C6 1 0.46882192 0.51579026 0.30261046 1 C C7 1 0.22998131 0.25439739 0.92893702 1 C C8 1 1.14211003 -0.15620030 0.75730541 1 C C9 1 -0.03083406 0.51561882 0.09931422 1

C-79934-7210-26

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.52006000 _cell_length_b 5.14384000 _cell_length_c 9.87259000 _cell_angle_alpha 102.37218000 _cell_angle_beta 82.68023000 _cell_angle_gamma 119.34793000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C18 _cell_volume 108.92340911 _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 -0.06366094 -0.09171990 0.51930640 1 C C1 1 0.42795456 0.46048147 0.63966989 1 C C2 1 0.19422484 0.91217763 0.00815829 1 C C3 1 1.36748406 0.01563653 0.86771987 1 C C4 1 0.20689264 0.05245643 0.26656372 1 C C5 1 0.68368242 0.46272343 0.13355213 1 C C6 1 0.24298056 0.56441106 0.21861960 1 C C7 1 0.73403172 0.76878529 0.64329426 1 C C8 1 -0.25626958 0.85677231 0.79753897 1 C C9 1 0.52948530 0.88621744 0.28908019 1 C C10 1 0.87715512 0.59335896 0.00489868 1 C C11 1 0.35431913 0.12952487 0.12450336 1 C C12 1 0.37680636 0.48824160 0.79512612 1 C C13 1 0.37535162 0.80448005 0.43391181 1 C C14 1 0.08889789 0.48251733 0.36359545 1 C C15 1 0.41074368 0.31561814 0.38568498 1 C C16 1 0.73633078 0.38330485 0.86602380 1 C C17 1 0.25916194 0.23513950 0.52788338 1

C-189722-5605-12

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48034000 _cell_length_b 4.24370000 _cell_length_c 5.62890000 _cell_angle_alpha 82.18359000 _cell_angle_beta 102.73510000 _cell_angle_gamma 89.98480000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 57.22624931 _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 -0.20614400 0.10320174 0.98182920 1 C C1 1 0.03204643 0.67571414 0.45990512 1 C C2 1 -0.02158254 0.36448417 0.35373781 1 C C3 1 0.66174897 0.27847852 0.72032827 1 C C4 1 0.84744379 0.41385744 0.08815270 1 C C5 1 0.48749027 0.86211176 0.37236922 1 C C6 1 0.53128520 0.18758504 0.45732146 1 C C7 1 0.29476779 0.59106298 -0.01562740 1 C C8 1 0.33780734 0.91647244 0.06874207 1 C C9 1 0.16206656 0.49959707 0.72142106 1

C-145307-9829-18

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48398000 _cell_length_b 3.56083000 _cell_length_c 6.77471000 _cell_angle_alpha 82.17462000 _cell_angle_beta 68.49359000 _cell_angle_gamma 69.45268000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 52.20187897 _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 0.87727699 0.29957037 0.43059388 1 C C1 1 0.83161500 0.92918712 0.16012936 1 C C2 1 0.66458576 0.30576701 0.64026184 1 C C3 1 0.70947167 0.67478583 0.91020356 1 C C4 1 0.07956936 0.93256122 0.91040122 1 C C5 1 0.46152883 0.67129283 0.15985402 1 C C6 1 0.03597164 0.30599656 0.76886755 1 C C7 1 0.50683744 0.29836226 0.30156617 1

C-126153-9712-56

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48063000 _cell_length_b 3.68764000 _cell_length_c 4.89872000 _cell_angle_alpha 66.72541000 _cell_angle_beta 59.54623000 _cell_angle_gamma 70.30031000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 34.95229741 _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 0.85946637 0.30172482 -0.04530085 1 C C1 1 0.13331154 -0.09493640 0.87844974 1 C C2 1 0.84286780 0.74792316 0.74786010 1 C C3 1 0.17386742 0.81433602 0.38353268 1 C C4 1 0.15721190 0.26069769 0.17678271 1 C C5 1 -0.11754154 0.65775622 0.25284632 1

C-72748-2386-16

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.46482000 _cell_length_b 5.67434000 _cell_length_c 6.10395000 _cell_angle_alpha 63.13409000 _cell_angle_beta 84.28094000 _cell_angle_gamma 81.68028000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 75.29855904 _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 0.45613513 0.88213556 0.18844418 1 C C1 1 0.55165106 0.78119294 0.40697784 1 C C2 1 0.55578694 0.65264020 0.65676119 1 C C3 1 0.52107022 0.39389658 0.16885556 1 C C4 1 -0.03617389 0.07586208 0.81058179 1 C C5 1 0.98364875 0.20557194 0.55346060 1 C C6 1 0.45315869 0.01191592 0.93855352 1 C C7 1 0.49457552 0.26788771 0.42559198 1 C C8 1 0.04572145 0.58840189 0.78469455 1 C C9 1 1.03056013 0.45741669 0.04139669 1

C-53840-4050-43

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.31167000 _cell_length_b 3.39656000 _cell_length_c 5.85917000 _cell_angle_alpha 99.57356000 _cell_angle_beta 115.63931000 _cell_angle_gamma 87.40409000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 58.56240420 _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 0.43066141 0.64535858 0.14502503 1 C C1 1 -0.10672463 0.53251056 0.31307020 1 C C2 1 0.59582104 0.93476586 0.58782854 1 C C3 1 0.14775422 0.27389594 -0.01181175 1 C C4 1 0.94703063 0.15037195 0.16185584 1 C C5 1 0.48950554 -0.06029876 0.99434316 1 C C6 1 0.95419337 0.60287529 0.58810158 1 C C7 1 0.77917230 0.34892395 0.72605739 1 C C8 1 0.22622995 0.84582412 0.31451543 1 C C9 1 0.44413997 0.70776951 0.74271788 1

C-145319-6278-22

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48698000 _cell_length_b 3.95541000 _cell_length_c 7.56492000 _cell_angle_alpha 74.89299000 _cell_angle_beta 99.39136000 _cell_angle_gamma 89.92900000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 70.80672398 _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 0.70692754 0.10640864 0.79796106 1 C C1 1 0.33337002 0.66335592 0.05039723 1 C C2 1 0.33327380 0.29556297 0.05060473 1 C C3 1 0.63935586 0.46448131 0.66203249 1 C C4 1 0.08027501 0.54524451 0.54288427 1 C C5 1 0.63909534 0.88374020 0.66211590 1 C C6 1 0.08006103 0.92205271 0.54290475 1 C C7 1 1.26819178 0.04399591 0.92100494 1 C C8 1 0.43156329 0.69250711 0.24614005 1 C C9 1 0.98205078 0.14539471 0.34817429 1 C C10 1 0.43156103 0.07090379 0.24620915 1 C C11 1 -0.01804626 0.51658673 0.34790856 1

C-53822-9555-10

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.25866000 _cell_length_b 3.34191000 _cell_length_c 4.99763000 _cell_angle_alpha 83.98635000 _cell_angle_beta 94.95514000 _cell_angle_gamma 122.02294000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 59.93171202 _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 0.55187099 0.33432265 0.36786783 1 C C1 1 0.89709299 0.75515415 0.48720246 1 C C2 1 0.28437703 0.81466580 0.49475494 1 C C3 1 0.29955295 0.51442140 0.27416822 1 C C4 1 0.45771794 0.77427802 0.75654944 1 C C5 1 0.94878364 0.08259846 0.22735389 1 C C6 1 0.35117531 0.84160906 0.01431122 1 C C7 1 0.96402578 0.78223720 0.00692451 1 C C8 1 0.79046677 0.82197270 0.74524772 1 C C9 1 0.69638909 0.26245935 0.13364688 1

C-136217-3562-32

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48595000 _cell_length_b 4.66967000 _cell_length_c 6.43901000 _cell_angle_alpha 89.47522000 _cell_angle_beta 112.71709000 _cell_angle_gamma 122.17400000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 56.48269303 _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 0.34055258 1.09578548 0.12110898 1 C C1 1 0.57797979 0.50284043 0.45213652 1 C C2 1 0.59065768 0.31404274 0.65277899 1 C C3 1 0.32373704 0.74260578 0.45802308 1 C C4 1 0.11320061 0.29828915 0.19097732 1 C C5 1 0.12368342 0.78816247 0.21258515 1 C C6 1 0.12915438 0.65134095 0.85388376 1 C C7 1 0.87537699 0.89137751 0.85985626 1 C C8 1 0.32804560 0.60553163 0.09929714 1 C C9 1 0.86306202 0.08011625 0.65902688 1

C-92146-6335-50

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47809000 _cell_length_b 2.47743000 _cell_length_c 6.31007000 _cell_angle_alpha 101.32587000 _cell_angle_beta 90.02327000 _cell_angle_gamma 59.96122000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 32.66363004 _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 0.10687948 0.72497745 1.04654821 1 C C1 1 0.02439994 0.89235221 0.29771152 1 C C2 1 0.80020450 0.33684707 0.96302932 1 C C3 1 0.88180150 0.17366836 0.71592339 1 C C4 1 0.57633063 0.78536912 0.63297533 1 C C5 1 0.66200915 0.61636429 0.38200773 1

C-142748-3187-10

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.45292000 _cell_length_b 4.73737000 _cell_length_c 7.39674000 _cell_angle_alpha 61.86654000 _cell_angle_beta 99.53968000 _cell_angle_gamma 74.96915000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 68.89153495 _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 0.36577243 0.57685249 0.68048211 1 C C1 1 0.68863938 0.54582958 0.29265174 1 C C2 1 0.98623736 0.48119096 0.82678059 1 C C3 1 0.25236224 1.08615768 -0.03811076 1 C C4 1 0.50251714 0.26651121 0.64280631 1 C C5 1 -0.23518434 0.98629759 0.88646700 1 C C6 1 1.00599216 0.59819293 0.98260547 1 C C7 1 0.65657820 0.44553541 0.13148334 1 C C8 1 0.45780541 0.91875536 0.20526943 1 C C9 1 0.94977250 0.25269912 0.52308721 1 C C10 1 -0.07625794 1.04879024 0.26695508 1 C C11 1 1.09094784 -0.05537997 0.49717227 1

C-150741-903-54

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.74603000 _cell_length_b 4.75396000 _cell_length_c 9.21951000 _cell_angle_alpha 103.76576000 _cell_angle_beta 102.20141000 _cell_angle_gamma 111.60629000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C22 _cell_volume 139.90314640 _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 0.85861464 0.56223408 0.51517050 1 C C1 1 0.88248883 0.48623570 0.19129245 1 C C2 1 0.13950323 -0.07681850 0.54722601 1 C C3 1 0.44986941 0.60124593 0.67164681 1 C C4 1 0.54075873 0.91873660 0.78886842 1 C C5 1 0.60157905 0.45077708 0.05134362 1 C C6 1 0.23276058 1.19887946 0.98645745 1 C C7 1 0.30752541 0.08734901 0.73036815 1 C C8 1 0.61283624 0.44360295 0.78435439 1 C C9 1 -0.00327364 0.32547513 0.41285817 1 C C10 1 0.69748957 0.65778294 0.95860548 1 C C11 1 0.99740565 0.44295625 0.79184428 1 C C12 1 0.88711055 1.10002847 0.50386914 1 C C13 1 1.01334763 0.41632325 0.63304509 1 C C14 1 0.99746842 1.14415967 0.82603901 1 C C15 1 0.76283864 0.24090811 0.25273348 1 C C16 1 0.36703604 0.75996448 0.90696239 1 C C17 1 0.44346534 -0.13694594 0.45500590 1 C C18 1 0.24254144 -0.22654628 0.27650858 1 C C19 1 0.45295806 0.56564815 0.49811445 1 C C20 1 0.38504698 -0.02868116 0.19071756 1 C C21 1 0.15840251 0.90070694 1.02163466 1

C-106848-5207-49

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47575000 _cell_length_b 4.79423000 _cell_length_c 4.79693000 _cell_angle_alpha 51.72603000 _cell_angle_beta 90.00917000 _cell_angle_gamma 89.99481000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 44.69826668 _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 0.56138923 0.48373005 0.27796459 1 C C1 1 0.56091752 0.03157675 0.08687848 1 C C2 1 0.56147334 0.85410226 0.90794903 1 C C3 1 1.06093430 0.60858304 0.66447123 1 C C4 1 0.06141544 0.90658499 0.70025427 1 C C5 1 0.56095492 0.66125180 0.45683276 1 C C6 1 1.06079166 0.23933162 0.03391474 1 C C7 1 0.06144729 0.27589789 0.33075570 1

C-40110-5594-16

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.46227000 _cell_length_b 5.60064000 _cell_length_c 7.13660000 _cell_angle_alpha 98.50750000 _cell_angle_beta 74.27351000 _cell_angle_gamma 118.48843000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C14 _cell_volume 83.24074251 _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 0.55956844 0.68237741 0.50101470 1 C C1 1 -0.10171623 0.63513190 0.61616842 1 C C2 1 0.50503631 0.10377632 1.04828216 1 C C3 1 0.81482746 0.24357769 0.75690327 1 C C4 1 0.42342861 0.71530581 0.19013029 1 C C5 1 0.46966058 0.56675113 0.98645419 1 C C6 1 0.81226628 0.38996973 -0.04138660 1 C C7 1 0.50855656 -0.04245608 0.84706036 1 C C8 1 0.46881389 0.31484022 0.64516283 1 C C9 1 0.76386600 0.66922898 0.30552870 1 C C10 1 0.85192219 0.78166690 0.81950297 1 C C11 1 0.91184300 0.15772194 0.35504059 1 C C12 1 0.40852691 0.19528433 0.44937652 1 C C13 1 0.85186411 0.03411472 0.16017208 1

C-193952-2283-20

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.70569000 _cell_length_b 4.18164000 _cell_length_c 4.80810000 _cell_angle_alpha 70.76840000 _cell_angle_beta 89.89701000 _cell_angle_gamma 59.40797000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 43.28476152 _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 -0.21349699 1.08603633 0.77141449 1 C C1 1 1.38086967 0.49090903 0.57952387 1 C C2 1 0.43856007 0.43233140 0.07822677 1 C C3 1 0.16921401 0.70410494 0.77115194 1 C C4 1 1.22665167 0.64556368 0.26990610 1 C C5 1 0.82018417 1.05032012 0.07782983 1

C-47658-6013-58

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.27857000 _cell_length_b 3.43282000 _cell_length_c 4.68537000 _cell_angle_alpha 89.36590000 _cell_angle_beta 117.39980000 _cell_angle_gamma 106.32167000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 58.06679895 _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 0.72791704 0.19951183 0.04218371 1 C C1 1 0.09705822 0.43404116 0.17881373 1 C C2 1 0.72965622 0.75206965 0.49582342 1 C C3 1 0.41182000 0.44072042 0.48941077 1 C C4 1 0.59939944 0.91209490 0.20361774 1 C C5 1 0.41303692 0.19285164 0.73118499 1 C C6 1 1.09508181 0.88157597 0.72507799 1 C C7 1 0.22528125 0.72347213 1.01800536 1

C-193960-2739-31

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43122000 _cell_length_b 2.42644000 _cell_length_c 9.05474000 _cell_angle_alpha 69.16375000 _cell_angle_beta 84.35735000 _cell_angle_gamma 60.05477000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 43.05043009 _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 0.04058904 0.49501509 0.60048851 1 C C1 1 0.71744471 0.61525203 -0.06486722 1 C C2 1 0.37332277 0.82975239 0.59984071 1 C C3 1 0.27951125 0.36282901 0.26811507 1 C C4 1 1.05030097 -0.05112209 0.93510879 1 C C5 1 0.61208786 0.69649437 0.26804084 1

C-113072-9570-29

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47887000 _cell_length_b 5.98696000 _cell_length_c 7.22256000 _cell_angle_alpha 108.48629000 _cell_angle_beta 99.87913000 _cell_angle_gamma 65.54810000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C16 _cell_volume 92.43943515 _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 0.64289011 0.30659322 0.53828003 1 C C1 1 1.39709164 0.60807725 0.65241865 1 C C2 1 0.58753423 0.16135620 0.13255911 1 C C3 1 0.98750741 0.30430513 0.21993496 1 C C4 1 0.02747120 1.06294305 0.81173318 1 C C5 1 0.92951128 0.04505140 0.58264005 1 C C6 1 0.92569451 0.73357367 0.95150270 1 C C7 1 0.19995571 0.48750798 0.00731387 1 C C8 1 0.53450484 0.89108968 0.48485219 1 C C9 1 0.86212652 -0.09784414 0.16049935 1 C C10 1 0.72254042 0.53003274 0.13912249 1 C C11 1 -0.19484397 0.64651970 0.54549472 1 C C12 1 1.03538822 0.36229023 0.43339672 1 C C13 1 0.49074593 0.81936504 0.25312318 1 C C14 1 0.32492365 0.78185841 0.84807851 1 C C15 1 0.45025751 1.19329285 0.91802329 1

C-73643-4390-26

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48502000 _cell_length_b 4.67782000 _cell_length_c 4.08737000 _cell_angle_alpha 83.35573000 _cell_angle_beta 90.00183000 _cell_angle_gamma 105.40535000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 45.47535662 _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 0.53091961 0.45946416 1.00466892 1 C C1 1 0.24332289 -0.11281537 0.24191862 1 C C2 1 0.91439907 0.22979298 0.53588683 1 C C3 1 0.75947341 0.91554016 0.71687779 1 C C4 1 0.70108529 0.80130180 0.07233370 1 C C5 1 0.02998961 0.45701357 0.77830862 1 C C6 1 0.41311559 1.22782494 0.31120262 1 C C7 1 1.18763354 0.77135396 0.59773270 1

C-13675-5908-29

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.45342000 _cell_length_b 3.35883000 _cell_length_c 8.09319000 _cell_angle_alpha 112.88194000 _cell_angle_beta 90.03031000 _cell_angle_gamma 68.45355000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 56.35778646 _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 0.98842106 0.14860915 0.73820042 1 C C1 1 0.45947163 0.20693568 0.82950027 1 C C2 1 0.39785237 1.33136828 1.02102097 1 C C3 1 -0.13012122 0.38853600 0.11218779 1 C C4 1 0.79450547 0.54003130 0.30818387 1 C C5 1 0.33439360 0.46123320 0.39813951 1 C C6 1 0.06623742 0.99549216 0.54208916 1 C C7 1 0.52778468 0.07373603 0.45199993 1

C-170366-7168-46

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.59346000 _cell_length_b 5.48139000 _cell_length_c 3.64784000 _cell_angle_alpha 108.55137000 _cell_angle_beta 91.79814000 _cell_angle_gamma 118.18782000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 42.29542437 _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 0.34721531 0.58568937 0.30867516 1 C C1 1 0.84793258 0.08704331 0.25170276 1 C C2 1 0.53742036 0.77630558 1.09621029 1 C C3 1 0.03815028 0.27731637 0.03875530 1 C C4 1 0.03860507 0.27738742 0.65425891 1 C C5 1 0.34711541 0.58582546 0.69344667 1

C-34645-8087-53

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.45276000 _cell_length_b 3.35730000 _cell_length_c 7.48758000 _cell_angle_alpha 93.71664000 _cell_angle_beta 80.59184000 _cell_angle_gamma 111.34236000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 56.65583854 _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 0.42382857 0.74837675 0.60180535 1 C C1 1 0.68514566 1.12749057 0.45985335 1 C C2 1 -0.03491849 0.92253047 0.69276437 1 C C3 1 0.75945818 0.07954173 0.26454570 1 C C4 1 0.35638644 -0.00936487 0.98108158 1 C C5 1 0.28925476 0.04851468 0.17353739 1 C C6 1 0.88867998 0.96491568 0.88903458 1 C C7 1 0.22662230 0.30224110 0.54981959 1

C-96667-7746-35

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48015000 _cell_length_b 4.24296000 _cell_length_c 5.62718000 _cell_angle_alpha 82.17861000 _cell_angle_beta 77.26655000 _cell_angle_gamma 90.00173000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 57.19450114 _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 0.69995560 0.39954966 0.68893758 1 C C1 1 0.88501840 0.13764430 0.31720000 1 C C2 1 0.83151339 0.44808564 0.42335626 1 C C3 1 0.64692027 0.71060238 0.79525634 1 C C4 1 0.14738085 0.22286955 0.79258680 1 C C5 1 0.51847887 0.53409139 0.05663994 1 C C6 1 0.19155266 0.89715828 0.70798500 1 C C7 1 0.38330995 0.62512871 0.31984296 1 C C8 1 0.01886915 0.31346357 0.05541846 1 C C9 1 0.34196736 0.95066262 0.40444575 1

C-13677-4233-36

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48788000 _cell_length_b 2.48794000 _cell_length_c 8.60871000 _cell_angle_alpha 73.20332000 _cell_angle_beta 73.21081000 _cell_angle_gamma 59.96428000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 43.48807970 _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 0.35350400 0.53554269 0.57778029 1 C C1 1 0.85315616 0.03595730 0.32760199 1 C C2 1 0.85321650 0.03508824 0.82787344 1 C C3 1 0.22750706 0.41094383 0.26525585 1 C C4 1 0.35264322 0.53598049 0.07770116 1 C C5 1 0.22783521 0.41005386 0.76541235 1 C C6 1 0.72717745 -0.08902984 0.01520867 1 C C7 1 0.72791110 0.91052503 0.51547146 1

C-193956-5355-51

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.42774000 _cell_length_b 4.23286000 _cell_length_c 4.88102000 _cell_angle_alpha 94.59489000 _cell_angle_beta 119.77575000 _cell_angle_gamma 89.92559000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 43.35369468 _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 0.10451675 0.45606060 0.46357805 1 C C1 1 0.46374138 0.59597687 0.32336624 1 C C2 1 1.04238044 0.10465894 0.40210146 1 C C3 1 0.52628638 -0.05296402 0.38475451 1 C C4 1 0.11269556 0.53436906 -0.02758906 1 C C5 1 0.45579048 0.51674935 0.81478150 1

C-172933-8739-3

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.25614000 _cell_length_b 3.66835000 _cell_length_c 8.36242000 _cell_angle_alpha 66.85056000 _cell_angle_beta 76.61654000 _cell_angle_gamma 69.34134000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C14 _cell_volume 85.43697946 _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 0.28411708 0.55783274 0.63653326 1 C C1 1 0.82583516 0.71677294 0.98031779 1 C C2 1 0.64842591 0.61242998 0.48174653 1 C C3 1 0.26144311 -0.53734789 0.04901386 1 C C4 1 0.84881690 0.81208422 0.56711294 1 C C5 1 0.20674220 1.04791782 0.18859158 1 C C6 1 0.71297286 1.25667604 0.27094225 1 C C7 1 0.39799336 1.01743097 0.34512426 1 C C8 1 0.46204750 0.66100337 0.13528801 1 C C9 1 0.21641765 0.15541919 0.74271576 1 C C10 1 0.90380388 1.22595428 0.42795676 1 C C11 1 0.89443608 0.11926098 0.87348580 1 C C12 1 0.63114159 0.49902570 0.89929591 1 C C13 1 0.47943341 0.77602627 0.71666780 1

C-145309-7611-28

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48723000 _cell_length_b 4.06085000 _cell_length_c 7.00300000 _cell_angle_alpha 139.88405000 _cell_angle_beta 89.98979000 _cell_angle_gamma 90.00690000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 45.57532534 _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 0.30184573 0.52552572 0.93613882 1 C C1 1 0.80181619 0.20988859 0.82150137 1 C C2 1 1.30210249 0.09096630 0.46886735 1 C C3 1 -0.19804471 -0.12937100 0.47345149 1 C C4 1 -0.19780603 0.94652300 0.89106079 1 C C5 1 0.30185685 0.06728942 0.24386348 1 C C6 1 0.80194611 0.28715971 0.23833364 1 C C7 1 0.30216938 0.63119325 0.77686916 1

C-172947-5402-20

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47563000 _cell_length_b 3.72273000 _cell_length_c 4.25060000 _cell_angle_alpha 116.01272000 _cell_angle_beta 90.00813000 _cell_angle_gamma 89.99067000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 35.20551124 _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 0.65090434 0.51207939 0.26781481 1 C C1 1 0.15093102 0.71490047 0.49032934 1 C C2 1 0.15112141 0.12373998 0.49055363 1 C C3 1 0.65096101 1.10331037 0.26769402 1 C C4 1 0.65092587 0.66873655 0.98969191 1 C C5 1 0.15088165 0.55850015 0.76852129 1

C-57169-8585-33

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.79033000 _cell_length_b 3.37593000 _cell_length_c 4.08037000 _cell_angle_alpha 100.26062000 _cell_angle_beta 108.58823000 _cell_angle_gamma 107.05592000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 45.13616513 _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 0.66170637 0.72097592 0.27611788 1 C C1 1 0.69243111 0.69672628 0.64281554 1 C C2 1 0.29686949 0.37719118 0.64061278 1 C C3 1 0.05716065 1.03998771 0.27824835 1 C C4 1 0.02940997 0.52518757 0.80073127 1 C C5 1 0.83948385 0.15424824 0.93002772 1 C C6 1 0.51453757 0.26297904 0.98857594 1 C C7 1 0.32528049 0.89317505 0.11907391 1

C-57186-353-26

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48391000 _cell_length_b 5.97428000 _cell_length_c 10.58184000 _cell_angle_alpha 131.78016000 _cell_angle_beta 89.98543000 _cell_angle_gamma 102.01482000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C18 _cell_volume 112.45107628 _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 0.38262683 0.99261812 0.33027383 1 C C1 1 -0.22081795 -0.22527565 0.43635918 1 C C2 1 0.03722970 0.29212786 0.86181540 1 C C3 1 1.10913124 0.43196748 0.70886875 1 C C4 1 0.83666291 0.88945294 0.86634881 1 C C5 1 -0.26169382 0.69636054 0.53021189 1 C C6 1 0.55527222 0.33011833 0.08393993 1 C C7 1 0.27959749 0.77730304 0.62812211 1 C C8 1 0.78945176 0.79438330 0.97218344 1 C C9 1 0.35295893 -0.07729282 0.44266807 1 C C10 1 0.45983465 0.13789102 0.74788497 1 C C11 1 0.94264252 0.10278953 0.17138573 1 C C12 1 0.51733960 0.25130949 0.17788536 1 C C13 1 0.26005365 0.73562117 0.75234175 1 C C14 1 0.19033623 0.59533670 0.90509557 1 C C15 1 0.50924289 0.23285362 0.64159991 1 C C16 1 1.01644179 0.25053481 0.98620687 1 C C17 1 0.90077687 1.02946202 0.28233411 1

C-90849-4956-18

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.45607000 _cell_length_b 3.66330000 _cell_length_c 6.43231000 _cell_angle_alpha 75.95613000 _cell_angle_beta 78.97321000 _cell_angle_gamma 70.38272000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 52.50180113 _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 0.38755622 0.30749074 0.77636176 1 C C1 1 0.47992217 0.36071979 0.53947345 1 C C2 1 -0.23866784 0.47346530 0.86404393 1 C C3 1 0.97010030 0.86176886 0.05845430 1 C C4 1 0.53502943 0.87769350 0.91287920 1 C C5 1 0.02252279 0.38516834 0.43200441 1 C C6 1 0.74387147 0.26536522 0.10804446 1 C C7 1 0.11724056 0.43260987 0.19535840 1

C-170922-1203-56

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47264000 _cell_length_b 5.49881000 _cell_length_c 5.48077000 _cell_angle_alpha 71.17711000 _cell_angle_beta 90.38150000 _cell_angle_gamma 79.17158000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 69.09688894 _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 -0.01991538 0.76231332 0.47054123 1 C C1 1 0.28208271 0.13753596 0.40933917 1 C C2 1 0.62769946 0.25792079 -0.06315014 1 C C3 1 0.65611933 0.34709904 0.65249910 1 C C4 1 0.79345248 0.11156278 0.57157272 1 C C5 1 0.45022808 -0.01049544 0.04356210 1 C C6 1 1.09273024 0.48865253 0.50699391 1 C C7 1 0.59098585 0.47456678 0.08135011 1 C C8 1 0.94985451 0.83195673 0.72908733 1 C C9 1 0.48513034 0.77192574 0.89943474 1 C C10 1 0.12536482 0.41688018 0.25029693 1 C C11 1 0.41656438 -0.09600712 0.32614100 1

C-136241-2721-46

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43858000 _cell_length_b 5.56352000 _cell_length_c 5.27721000 _cell_angle_alpha 106.69003000 _cell_angle_beta 84.06282000 _cell_angle_gamma 109.93695000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 64.46887208 _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 0.07298170 0.71538166 0.33857865 1 C C1 1 0.69451329 0.83663198 0.95281488 1 C C2 1 0.53395593 0.68120041 0.45690232 1 C C3 1 0.17175633 0.85619178 0.12589743 1 C C4 1 0.81553712 0.22853629 0.42490737 1 C C5 1 0.47386737 0.59421593 0.71015947 1 C C6 1 0.97567483 1.09161493 0.86859652 1 C C7 1 0.84342985 0.42101502 0.69033334 1 C C8 1 0.27183851 0.12340340 0.31733576 1 C C9 1 0.58820126 0.20876369 0.83258556 1

C-189740-9333-8

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.54172000 _cell_length_b 2.48041000 _cell_length_c 6.25489000 _cell_angle_alpha 78.43909000 _cell_angle_beta 66.83170000 _cell_angle_gamma 89.88109000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 35.38900603 _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 0.79695586 0.75773880 0.25436363 1 C C1 1 -0.00093602 1.10695791 0.55793604 1 C C2 1 0.65309791 0.18729048 0.39706128 1 C C3 1 0.19509839 0.44700919 0.87416430 1 C C4 1 0.84901611 0.52908493 0.71307892 1 C C5 1 1.05201775 0.87569860 1.01668392 1

C-41292-3626-4

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.44564000 _cell_length_b 4.85238000 _cell_length_c 5.98043000 _cell_angle_alpha 113.38978000 _cell_angle_beta 114.17995000 _cell_angle_gamma 75.38800000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 59.08203976 _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 1.20154070 0.15207207 0.52079956 1 C C1 1 0.99707394 0.45532761 0.46832879 1 C C2 1 0.35039732 0.08713924 0.13664521 1 C C3 1 1.11830180 -0.01921315 -0.14893016 1 C C4 1 0.85053299 0.52145092 0.85275803 1 C C5 1 0.86070754 0.17824348 0.69199547 1 C C6 1 0.33791239 0.43045286 0.29719814 1 C C7 1 0.18295634 0.64916538 0.74921775 1 C C8 1 0.01802869 0.95909041 0.24022863 1 C C9 1 0.08049079 0.62786517 0.13841708 1

C-170922-1203-4

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43496000 _cell_length_b 6.04960000 _cell_length_c 5.10823000 _cell_angle_alpha 55.23404000 _cell_angle_beta 77.83155000 _cell_angle_gamma 69.16735000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 57.77011626 _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 0.52189006 0.87767867 0.76893360 1 C C1 1 0.52203548 0.54411694 0.43556744 1 C C2 1 0.52209597 0.37737695 0.76893244 1 C C3 1 0.02229614 0.29380721 0.93575659 1 C C4 1 0.02207409 0.12747063 0.26871715 1 C C5 1 0.02216600 0.62732524 0.26872109 1 C C6 1 1.02220189 0.79397391 -0.06422170 1 C C7 1 0.52178567 1.04440575 0.43557478 1

C-56483-6668-31

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48477000 _cell_length_b 4.15909000 _cell_length_c 6.95688000 _cell_angle_alpha 89.99819000 _cell_angle_beta 69.08530000 _cell_angle_gamma 90.00686000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 67.15809970 _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 0.52095497 0.64816765 0.22479333 1 C C1 1 0.18074954 -0.02887902 0.56552105 1 C C2 1 -0.01910845 0.14811451 0.26219142 1 C C3 1 0.69283771 0.49605486 0.55511167 1 C C4 1 -0.25441188 0.14818031 0.49962380 1 C C5 1 0.28546302 0.64814675 0.46234758 1 C C6 1 1.08611461 0.47102915 0.15873109 1 C C7 1 -0.04201436 0.84355479 0.78671023 1 C C8 1 0.80035419 0.12009751 0.94221420 1 C C9 1 0.46224219 0.62020087 0.78248965 1 C C10 1 0.57308615 -0.00415898 0.16965620 1 C C11 1 0.30497902 0.34341670 0.93785999 1

C-56491-7685-55

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48382000 _cell_length_b 3.82522000 _cell_length_c 6.93669000 _cell_angle_alpha 123.53681000 _cell_angle_beta 79.74929000 _cell_angle_gamma 71.04286000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 46.30815779 _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 0.67735801 0.03330361 0.42280383 1 C C1 1 0.93667789 0.57174813 0.36484869 1 C C2 1 0.63540049 0.49910285 1.03735749 1 C C3 1 0.97681280 0.10623247 0.75060023 1 C C4 1 -0.03464693 0.29288741 0.58795487 1 C C5 1 0.69503982 0.77715125 0.64404757 1 C C6 1 -0.35246294 0.31248265 0.20004049 1 C C7 1 -0.08184242 0.82797103 1.14358772 1

C-73663-9884-53

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.45639000 _cell_length_b 3.66477000 _cell_length_c 6.89522000 _cell_angle_alpha 112.22132000 _cell_angle_beta 69.13642000 _cell_angle_gamma 109.59276000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 52.22939546 _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 0.77602274 0.13254921 0.03335327 1 C C1 1 0.48469392 0.82876739 0.17100072 1 C C2 1 -0.05112185 0.58180484 0.08402864 1 C C3 1 0.34807762 1.02629322 0.40716857 1 C C4 1 0.36400718 0.01702888 0.88746973 1 C C5 1 0.65116702 0.31918636 0.74976868 1 C C6 1 0.79067611 1.12398126 0.51316271 1 C C7 1 0.18906836 0.56750264 0.83672667 1

C-13671-2117-15

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48463000 _cell_length_b 4.58296000 _cell_length_c 7.16864000 _cell_angle_alpha 111.04129000 _cell_angle_beta 110.04887000 _cell_angle_gamma 90.09664000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 70.84087354 _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 0.10630642 0.40560694 0.49801315 1 C C1 1 1.12575841 0.86135421 1.02266255 1 C C2 1 0.01885901 0.09642251 0.40972836 1 C C3 1 0.70161267 0.43982450 0.09721396 1 C C4 1 0.51038192 -0.08070250 0.40240859 1 C C5 1 0.28740020 0.64576594 0.18263053 1 C C6 1 0.73983059 -0.09984740 0.63439126 1 C C7 1 0.36909734 1.04544896 0.76434615 1 C C8 1 -0.07004790 0.55372173 0.82483104 1 C C9 1 0.70688231 0.56444507 0.60003158 1 C C10 1 0.46272738 0.39606346 0.85877505 1 C C11 1 0.61204085 0.04713189 0.00829629 1

C-53799-3713-32

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48770000 _cell_length_b 5.56055000 _cell_length_c 4.30473000 _cell_angle_alpha 97.42116000 _cell_angle_beta 73.18711000 _cell_angle_gamma 77.07027000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 54.34376030 _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 -0.11455157 0.46568073 0.03393816 1 C C1 1 0.48504032 0.66557852 0.63429119 1 C C2 1 0.68521074 1.06556424 0.83416108 1 C C3 1 0.63541693 0.71578374 0.28400409 1 C C4 1 0.83528963 0.11565763 0.48409233 1 C C5 1 0.43524651 0.31579802 0.08413420 1 C C6 1 0.08519175 0.86577814 0.23408554 1 C C7 1 1.03526551 0.51558411 0.68420974 1 C C8 1 0.28516762 0.26570463 0.43420295 1 C C9 1 0.23500882 0.91568153 0.88435712 1

C-136219-6599-35

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.68739000 _cell_length_b 2.48084000 _cell_length_c 4.22060000 _cell_angle_alpha 89.97996000 _cell_angle_beta 75.07033000 _cell_angle_gamma 70.36404000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 34.97843215 _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 0.05155965 0.85417624 0.31932353 1 C C1 1 0.14015915 0.30673644 0.81487839 1 C C2 1 0.89540954 0.43212852 0.18826703 1 C C3 1 0.53684543 0.11001993 0.89119272 1 C C4 1 0.49776792 0.62941946 0.11252393 1 C C5 1 -0.01704089 0.88530562 0.68435350 1

C-170370-9311-52

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.77643000 _cell_length_b 3.90597000 _cell_length_c 4.76066000 _cell_angle_alpha 114.26723000 _cell_angle_beta 113.07787000 _cell_angle_gamma 89.97093000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 57.80476426 _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 0.39157704 0.58697497 0.85241769 1 C C1 1 0.98876434 0.32980531 0.67614479 1 C C2 1 0.66116569 0.29541056 0.34021551 1 C C3 1 0.80905288 0.45666792 0.93803673 1 C C4 1 0.04257107 0.93037650 0.53906375 1 C C5 1 1.02299148 0.86414929 0.18423685 1 C C6 1 0.44554419 0.84975780 0.71589608 1 C C7 1 0.62605584 0.71506325 0.45420555 1 C C8 1 0.41240688 0.87579155 0.20795558 1 C C9 1 0.77433160 0.15144175 1.05237968 1

C-9590-2380-59

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.08072000 _cell_length_b 3.37715000 _cell_length_c 3.79133000 _cell_angle_alpha 72.96163000 _cell_angle_beta 71.46605000 _cell_angle_gamma 100.28567000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 45.18750540 _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 0.78168194 0.07135598 0.19093446 1 C C1 1 0.49201789 0.29450835 0.73334875 1 C C2 1 0.12722939 0.63754398 0.36950269 1 C C3 1 0.12944155 0.95727606 0.97395014 1 C C4 1 0.97025242 0.80925157 0.70614180 1 C C5 1 0.83953169 0.17958360 0.51670109 1 C C6 1 0.49421480 0.61340468 0.33760033 1 C C7 1 0.65242303 0.44116119 0.00131714 1

C-41292-3626-41

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.69622000 _cell_length_b 4.64634000 _cell_length_c 6.49462000 _cell_angle_alpha 39.10122000 _cell_angle_beta 43.31600000 _cell_angle_gamma 60.86536000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 73.16047860 _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 0.19126182 -0.10150044 0.44339919 1 C C1 1 0.68074500 -0.05336490 0.92857825 1 C C2 1 1.11463786 0.63993252 0.15198203 1 C C3 1 0.43603834 0.66359176 0.81792075 1 C C4 1 0.98913360 0.03886606 0.07616251 1 C C5 1 0.22095610 0.43848974 0.64268856 1 C C6 1 0.54198456 0.46207484 0.30861767 1 C C7 1 0.46569218 0.20363015 0.01728877 1 C C8 1 0.66774783 0.06316419 0.38433886 1 C C9 1 0.97556190 0.15551606 0.53194280 1

C-40100-7984-5

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.94992000 _cell_length_b 4.60014000 _cell_length_c 4.91602000 _cell_angle_alpha 101.94990000 _cell_angle_beta 107.13673000 _cell_angle_gamma 71.54894000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C14 _cell_volume 80.33078761 _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 0.50891441 0.90638615 0.50019586 1 C C1 1 0.48093287 0.56030380 -0.01071317 1 C C2 1 1.05959933 0.77656464 0.94964983 1 C C3 1 0.59586002 0.36179798 0.24048283 1 C C4 1 0.12734384 0.10275523 0.06035640 1 C C5 1 0.51765570 0.04936226 1.20070970 1 C C6 1 0.78054122 0.76122100 0.10639760 1 C C7 1 0.42915835 0.59409609 0.45979741 1 C C8 1 0.54363565 0.39582245 0.71128196 1 C C9 1 0.24506940 1.19466998 0.59488341 1 C C10 1 -0.10110534 0.85329980 0.64151318 1 C C11 1 -0.00702252 0.31527575 0.31949034 1 C C12 1 0.96705286 0.17914237 0.75171445 1 C C13 1 0.03208891 0.64079650 0.38154549 1

C-72718-9015-45

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.52502000 _cell_length_b 4.86549000 _cell_length_c 5.96864000 _cell_angle_alpha 113.66231000 _cell_angle_beta 102.80406000 _cell_angle_gamma 104.58111000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 60.54050495 _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 0.04099308 0.84397052 0.29346098 1 C C1 1 0.61254981 0.30778647 0.85686218 1 C C2 1 0.74171472 0.07893505 0.40053981 1 C C3 1 0.68484349 0.80253489 0.62773485 1 C C4 1 0.02719030 0.66253711 0.45557680 1 C C5 1 0.92942408 0.15771157 0.68442309 1 C C6 1 0.72609848 0.16356137 0.03559639 1 C C7 1 0.79763459 0.66145711 0.00791695 1 C C8 1 0.82008281 0.30879425 0.30020440 1 C C9 1 0.73869574 0.85312225 0.89375525 1

C-102883-8617-40

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48450000 _cell_length_b 3.82188000 _cell_length_c 5.22444000 _cell_angle_alpha 81.26361000 _cell_angle_beta 90.01257000 _cell_angle_gamma 108.95340000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 46.31042688 _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 0.82399336 0.62812658 0.52337199 1 C C1 1 0.64880641 0.27851641 0.35953246 1 C C2 1 0.27791953 0.53410376 0.68842853 1 C C3 1 0.31456842 0.60916104 0.96782298 1 C C4 1 0.53028820 0.03692698 0.90923995 1 C C5 1 1.03862098 1.05653562 0.46493956 1 C C6 1 1.07640861 0.13060294 0.74456660 1 C C7 1 0.70383190 0.38649087 0.07268413 1

C-189703-1540-18

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48973000 _cell_length_b 3.58502000 _cell_length_c 4.35673000 _cell_angle_alpha 95.63569000 _cell_angle_beta 106.55910000 _cell_angle_gamma 69.83993000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 34.99055142 _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 0.12536343 0.13323004 0.05654443 1 C C1 1 0.64857819 0.50342326 0.47459439 1 C C2 1 0.20905425 0.76238906 0.85056578 1 C C3 1 0.02087769 0.76246924 0.47482929 1 C C4 1 0.73067010 0.13351928 0.26853706 1 C C5 1 0.83785684 0.50315023 0.85038954 1