Datasets:

albertvillanova

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carbon_24

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C-92160-9421-19

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.28224000 _cell_length_b 3.64210000 _cell_length_c 5.23874000 _cell_angle_alpha 52.62387000 _cell_angle_beta 64.11607000 _cell_angle_gamma 65.08558000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 43.69120087 _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 0.53313050 0.91518002 0.26198723 1 C C1 1 0.03619892 0.85432490 0.76204141 1 C C2 1 0.84627715 0.06744115 0.95079999 1 C C3 1 0.34196381 0.50972864 0.45311648 1 C C4 1 0.34400140 1.12759449 0.45130510 1 C C5 1 1.03816221 0.47223119 0.76024359 1

C-75999-4861-8

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43255000 _cell_length_b 4.31062000 _cell_length_c 6.11025000 _cell_angle_alpha 73.84051000 _cell_angle_beta 81.44792000 _cell_angle_gamma 102.15589000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 58.67496139 _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 0.27079370 -0.00369753 0.80483312 1 C C1 1 0.77194959 0.74799796 0.55361844 1 C C2 1 0.77210478 0.24828390 1.05345617 1 C C3 1 0.77294045 0.41519467 0.21925963 1 C C4 1 0.77229052 0.91403699 0.71991655 1 C C5 1 0.27175078 0.16332570 0.97059152 1 C C6 1 0.27198062 0.66372175 0.47035739 1 C C7 1 0.27149685 0.49754925 0.30411157 1

C-136223-1797-41

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48397000 _cell_length_b 3.92581000 _cell_length_c 6.87519000 _cell_angle_alpha 66.19638000 _cell_angle_beta 90.03405000 _cell_angle_gamma 71.56911000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 57.55626499 _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 0.62222168 0.15349802 0.84777274 1 C C1 1 0.82366846 0.74591799 0.67578362 1 C C2 1 0.20715770 -0.01600812 0.98501124 1 C C3 1 0.80643677 0.78066472 0.44523537 1 C C4 1 0.41308263 0.56839601 0.80162904 1 C C5 1 0.43244604 0.53253818 0.03233908 1 C C6 1 0.06297041 0.26973523 0.12033740 1 C C7 1 0.17581485 0.04364063 0.35693321 1 C C8 1 1.03371489 0.32975283 0.49202113 1 C C9 1 0.61819069 0.16097570 0.62899556 1

C-106833-6336-38

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47381000 _cell_length_b 4.28124000 _cell_length_c 4.80173000 _cell_angle_alpha 90.02054000 _cell_angle_beta 120.99542000 _cell_angle_gamma 89.98058000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 43.59333240 _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 0.70086284 0.13633178 0.12554689 1 C C1 1 0.07451139 0.13625113 0.49957582 1 C C2 1 0.07440603 0.30290034 -0.00042437 1 C C3 1 0.57451139 0.63625113 0.49957582 1 C C4 1 1.20086284 0.63633178 0.12554689 1 C C5 1 0.70075748 0.30298099 0.62554671 1 C C6 1 0.20075748 0.80298099 0.62554671 1 C C7 1 0.57440603 0.80290034 -0.00042437 1

C-90849-4956-27

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48743000 _cell_length_b 4.30129000 _cell_length_c 4.30391000 _cell_angle_alpha 80.46422000 _cell_angle_beta 89.94857000 _cell_angle_gamma 106.74786000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 43.42794725 _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 0.29805722 0.37897364 0.67898665 1 C C1 1 0.79785960 0.37899875 0.17899596 1 C C2 1 0.54807685 0.87897930 0.92921044 1 C C3 1 0.98536937 0.75403577 0.11630279 1 C C4 1 0.48545167 0.75401510 0.61629469 1 C C5 1 0.73537304 0.25403915 0.86608310 1 C C6 1 0.23517170 0.25402396 0.36607428 1 C C7 1 1.04809815 0.87897713 0.42920687 1

C-34613-7933-19

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47392000 _cell_length_b 4.11760000 _cell_length_c 4.28208000 _cell_angle_alpha 90.00233000 _cell_angle_beta 90.00190000 _cell_angle_gamma 90.00297000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 43.61989164 _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 0.36592400 1.05912656 0.81532995 1 C C1 1 0.86531153 0.68401738 0.31515669 1 C C2 1 -0.13405922 0.18407779 -0.01799932 1 C C3 1 0.86553141 0.05907796 0.31532235 1 C C4 1 0.36553816 0.68406873 0.81516327 1 C C5 1 0.36554309 0.18402343 0.48200175 1 C C6 1 0.86554227 0.55911905 0.98182947 1 C C7 1 0.36531417 0.55907451 0.48183254 1

C-113034-7981-32

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47546000 _cell_length_b 4.78994000 _cell_length_c 4.79740000 _cell_angle_alpha 51.75103000 _cell_angle_beta 89.98586000 _cell_angle_gamma 89.95778000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 44.67277173 _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 0.46680910 1.02656110 0.33229266 1 C C1 1 0.46683127 0.06310455 0.62918322 1 C C2 1 0.96691144 0.44857127 0.75539626 1 C C3 1 -0.03320702 0.64134941 0.20633883 1 C C4 1 0.96666398 0.27109020 0.57634359 1 C C5 1 0.46679395 0.69384378 0.99869043 1 C C6 1 0.46684879 0.39572945 0.96294224 1 C C7 1 0.96699980 0.81876273 0.38540448 1

C-184054-4402-46

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47995000 _cell_length_b 3.68752000 _cell_length_c 4.89646000 _cell_angle_alpha 93.01804000 _cell_angle_beta 120.41969000 _cell_angle_gamma 109.62088000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 34.97793709 _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 0.17660244 0.21562813 0.18734138 1 C C1 1 1.05306211 0.81825923 0.26296068 1 C C2 1 0.22469524 0.30460149 0.69163966 1 C C3 1 0.79511116 0.85885902 0.48504762 1 C C4 1 0.67270400 0.46207735 0.56132042 1 C C5 1 0.62407665 0.37240108 1.05642444 1

C-73649-6461-1

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.45682000 _cell_length_b 3.66566000 _cell_length_c 6.40418000 _cell_angle_alpha 74.60503000 _cell_angle_beta 90.06010000 _cell_angle_gamma 109.65570000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 52.11770510 _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 0.75635602 0.39917389 0.24995768 1 C C1 1 1.10219715 1.09366739 0.59070988 1 C C2 1 -0.14805047 0.59473811 0.01347537 1 C C3 1 0.47815434 0.84845683 0.67695668 1 C C4 1 0.20518051 0.29626394 0.35519700 1 C C5 1 0.69961751 0.28829915 0.87511121 1 C C6 1 0.25498515 0.39995453 0.72942695 1 C C7 1 0.47348839 -0.16012284 0.92583282 1

C-28258-8310-53

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.57449000 _cell_length_b 3.64462000 _cell_length_c 5.38500000 _cell_angle_alpha 109.12215000 _cell_angle_beta 63.65885000 _cell_angle_gamma 88.85808000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 41.95973438 _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 0.72402020 0.78938185 0.68671331 1 C C1 1 0.91801464 0.38637928 0.49630867 1 C C2 1 0.22126954 0.73341279 0.18783264 1 C C3 1 -0.08215462 1.00171443 0.49610731 1 C C4 1 0.22108674 0.34865914 0.18770772 1 C C5 1 0.40959300 -0.05409319 -0.00302005 1

C-134171-9685-4

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43242000 _cell_length_b 4.20261000 _cell_length_c 9.11955000 _cell_angle_alpha 111.87966000 _cell_angle_beta 94.74723000 _cell_angle_gamma 90.06036000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 86.16154871 _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 0.79880104 0.48367091 1.01911053 1 C C1 1 0.46338323 0.59704725 0.35304166 1 C C2 1 0.05084829 0.68750110 0.68649214 1 C C3 1 0.55103888 0.51974404 0.68578640 1 C C4 1 -0.03661677 0.09704725 0.35304166 1 C C5 1 0.46367974 0.26428991 0.35313003 1 C C6 1 -0.20143764 0.15089169 1.01908268 1 C C7 1 0.96367974 0.76428991 0.35313003 1 C C8 1 0.29856236 0.65089169 1.01908268 1 C C9 1 0.55084829 0.18750110 0.68649214 1 C C10 1 1.05103888 1.01974404 0.68578640 1 C C11 1 0.29880104 0.98367091 1.01911053 1

C-75997-4752-22

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.66702000 _cell_length_b 4.67672000 _cell_length_c 3.77795000 _cell_angle_alpha 72.37786000 _cell_angle_beta 77.55787000 _cell_angle_gamma 89.56012000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 60.18441415 _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 0.50612528 0.97271164 0.62978225 1 C C1 1 0.66638371 0.26214206 0.46805228 1 C C2 1 0.98004564 -0.05472368 0.14981781 1 C C3 1 0.69256509 0.78373411 0.44243178 1 C C4 1 0.21388938 0.81245201 0.91817798 1 C C5 1 -0.02462263 0.25838611 1.15503356 1 C C6 1 0.21861332 0.50003647 0.91253763 1 C C7 1 0.52904170 0.49525028 0.60085590 1

C-40095-5757-10

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.46366000 _cell_length_b 3.39279000 _cell_length_c 5.28789000 _cell_angle_alpha 93.30115000 _cell_angle_beta 90.00827000 _cell_angle_gamma 111.17178000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 41.13757564 _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 0.23861296 0.60958054 0.37661668 1 C C1 1 0.87193175 0.86774453 0.77748238 1 C C2 1 0.09987667 0.32080657 0.84834881 1 C C3 1 0.27854189 0.68036145 0.65163329 1 C C4 1 0.69308659 0.50857339 0.97459548 1 C C5 1 0.72195424 0.57551272 0.24966415 1

C-28242-4049-23

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.21964000 _cell_length_b 2.48028000 _cell_length_c 3.68915000 _cell_angle_alpha 109.67281000 _cell_angle_beta 104.86498000 _cell_angle_gamma 90.00683000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 34.98081560 _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 0.26054255 0.04658454 0.74034665 1 C C1 1 0.48216380 0.56577824 0.77924046 1 C C2 1 0.68876511 0.79063536 0.22519221 1 C C3 1 0.05390996 0.82391460 0.29477764 1 C C4 1 0.55771537 0.36879346 0.38147900 1 C C5 1 0.18464851 0.24554860 0.13762035 1

C-176639-8613-32

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.44939000 _cell_length_b 6.16201000 _cell_length_c 6.43184000 _cell_angle_alpha 84.81254000 _cell_angle_beta 90.05709000 _cell_angle_gamma 87.49484000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C14 _cell_volume 96.58562857 _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 0.91176388 0.52379743 0.95006353 1 C C1 1 0.91574392 0.48119889 0.72682605 1 C C2 1 0.40123547 0.60388447 0.25911800 1 C C3 1 1.41020074 0.54230665 0.05206597 1 C C4 1 -0.03757790 0.09666349 0.48670392 1 C C5 1 -0.09959266 0.68789655 0.57490710 1 C C6 1 -0.03891825 0.05513653 0.26338056 1 C C7 1 0.45018319 0.21187838 0.54168213 1 C C8 1 0.46452716 -0.01623355 0.95262715 1 C C9 1 0.42999505 0.36703177 0.67085454 1 C C10 1 0.96812253 0.94211906 0.85714934 1 C C11 1 0.89696758 0.64420794 0.35555350 1 C C12 1 0.96803039 0.89084793 0.64013658 1 C C13 1 0.46070942 0.04411934 0.15960812 1

C-136227-7658-32

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48051000 _cell_length_b 3.68910000 _cell_length_c 4.21835000 _cell_angle_alpha 104.80038000 _cell_angle_beta 90.00178000 _cell_angle_gamma 109.65161000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 34.99009432 _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 0.65817243 0.76642515 0.96555719 1 C C1 1 0.08014453 0.61001808 0.09673951 1 C C2 1 0.53817188 0.52393808 0.59276333 1 C C3 1 0.11679843 0.68111738 0.46187621 1 C C4 1 -0.14067718 0.16467400 0.89044691 1 C C5 1 0.33960921 1.12638151 0.66820484 1

C-136255-5449-45

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.42991000 _cell_length_b 3.38317000 _cell_length_c 5.81268000 _cell_angle_alpha 83.98003000 _cell_angle_beta 88.87484000 _cell_angle_gamma 66.83227000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 43.67687478 _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 0.77541275 0.60231249 0.71107779 1 C C1 1 1.10878555 0.93554819 0.37771561 1 C C2 1 0.55193325 0.04852657 0.26635505 1 C C3 1 0.88505465 0.38200333 0.93307626 1 C C4 1 0.44180798 0.26920271 0.04449973 1 C C5 1 0.21871993 0.71502249 0.59961795 1

C-13665-1988-12

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.50195000 _cell_length_b 2.47034000 _cell_length_c 7.78838000 _cell_angle_alpha 89.99846000 _cell_angle_beta 89.63699000 _cell_angle_gamma 90.04280000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 48.13640492 _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 0.71055107 0.86876968 0.65091865 1 C C1 1 0.71094791 0.86878797 1.02173830 1 C C2 1 0.21537273 0.36862809 0.42179745 1 C C3 1 0.70923269 0.36881492 0.93319724 1 C C4 1 0.70872132 0.36878352 0.75288163 1 C C5 1 0.71701494 0.36859289 0.30425544 1 C C6 1 0.21385987 0.86868774 0.53314194 1 C C7 1 0.71642276 -0.13140493 0.20226965 1

C-96690-1826-36

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.50937000 _cell_length_b 4.39498000 _cell_length_c 7.66569000 _cell_angle_alpha 83.69176000 _cell_angle_beta 75.60214000 _cell_angle_gamma 76.84357000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C14 _cell_volume 79.61012941 _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 0.29627223 0.40892139 0.29071574 1 C C1 1 1.10703285 0.94122935 0.26012111 1 C C2 1 0.75067308 0.80948353 0.86169911 1 C C3 1 0.16809476 0.49212391 0.45653320 1 C C4 1 0.50142963 0.16255503 0.90257524 1 C C5 1 0.36246775 0.72783837 0.75354667 1 C C6 1 0.54595550 0.36360464 0.72526241 1 C C7 1 0.20175629 0.65501175 0.15288156 1 C C8 1 1.00079535 0.83982839 0.46629856 1 C C9 1 0.76831726 0.60505144 0.03583100 1 C C10 1 1.17493519 0.28115043 0.61729350 1 C C11 1 0.59933203 0.12409735 0.20730132 1 C C12 1 0.86565799 0.25008776 1.00802581 1 C C13 1 0.38469580 0.93186057 0.57202867 1

C-142746-5299-35

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.05261000 _cell_length_b 2.42946000 _cell_length_c 8.90986000 _cell_angle_alpha 112.73045000 _cell_angle_beta 102.98628000 _cell_angle_gamma 70.22628000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 57.01432986 _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 0.79497130 0.29919033 0.74952978 1 C C1 1 0.88067917 0.88152883 0.83275181 1 C C2 1 0.29140704 0.80117206 0.25008112 1 C C3 1 0.63191712 1.13154097 0.58280997 1 C C4 1 1.03998684 0.05129056 -0.00003627 1 C C5 1 0.12464232 0.63408513 0.08314851 1 C C6 1 0.37765197 0.38317881 0.33309324 1 C C7 1 0.54658324 0.54892272 0.49961315 1

C-13897-9657-30

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47515000 _cell_length_b 4.24856000 _cell_length_c 3.72233000 _cell_angle_alpha 64.03555000 _cell_angle_beta 90.03707000 _cell_angle_gamma 90.02015000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 35.19245546 _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 0.25382547 0.81522461 0.93258989 1 C C1 1 0.75386981 0.31449488 0.38735501 1 C C2 1 0.25390297 0.53737731 0.36751738 1 C C3 1 0.75370731 0.31433402 0.97902772 1 C C4 1 0.25391159 0.53686449 0.77607829 1 C C5 1 0.75379584 0.03649990 0.82183171 1

C-189738-7344-32

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43941000 _cell_length_b 6.40969000 _cell_length_c 8.64321000 _cell_angle_alpha 132.10126000 _cell_angle_beta 89.98964000 _cell_angle_gamma 100.97332000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C14 _cell_volume 96.91990628 _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 0.94868441 0.53186217 0.73453873 1 C C1 1 0.74313652 0.15206998 0.73870026 1 C C2 1 0.39434413 0.45724390 0.06833116 1 C C3 1 0.79707270 0.24262669 0.50815524 1 C C4 1 0.95654394 0.57994738 0.17436191 1 C C5 1 0.07402625 0.81039539 0.40831557 1 C C6 1 0.63419373 -0.09409623 0.05938904 1 C C7 1 0.97105036 0.60265792 0.43579241 1 C C8 1 0.28493442 0.23449975 0.84553559 1 C C9 1 0.41771210 0.49533278 0.43281563 1 C C10 1 0.51564704 0.66505580 0.83738532 1 C C11 1 0.29314143 0.23477177 0.40301030 1 C C12 1 0.66910966 0.99839442 0.50921714 1 C C13 1 0.18379629 0.00485210 0.16844250 1

C-193932-9509-10

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.49146000 _cell_length_b 3.59376000 _cell_length_c 4.35359000 _cell_angle_alpha 95.70407000 _cell_angle_beta 106.61224000 _cell_angle_gamma 69.66744000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 35.02632744 _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 0.36431101 0.62202338 0.14412178 1 C C1 1 0.55234880 0.62199730 0.52022341 1 C C2 1 0.44654941 0.25132477 0.93828055 1 C C3 1 0.92264159 -0.11935020 0.52020952 1 C C4 1 0.84040319 0.25134841 0.72605076 1 C C5 1 0.73460380 0.88067588 0.14410789 1

C-80150-2770-46

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43281000 _cell_length_b 3.11451000 _cell_length_c 8.38313000 _cell_angle_alpha 93.76126000 _cell_angle_beta 89.99964000 _cell_angle_gamma 113.35992000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 58.16350018 _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 0.76376408 0.28344846 0.26914630 1 C C1 1 0.76182448 0.27993939 0.60297382 1 C C2 1 0.27141678 0.29794754 0.35284027 1 C C3 1 0.23069918 0.22503780 0.85131103 1 C C4 1 0.73855723 0.23963081 0.76818921 1 C C5 1 0.27086971 0.29719540 0.51993935 1 C C6 1 0.23123195 0.22663260 0.01793578 1 C C7 1 0.73880669 0.24073772 0.10168473 1

C-136387-2750-21

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48240000 _cell_length_b 4.66929000 _cell_length_c 12.51338000 _cell_angle_alpha 88.71628000 _cell_angle_beta 107.30959000 _cell_angle_gamma 122.12324000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C20 _cell_volume 115.60862469 _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 0.19031245 0.36885546 0.87446967 1 C C1 1 0.23989563 0.98259297 0.16625346 1 C C2 1 -0.10265497 0.79595659 0.72777736 1 C C3 1 0.60657638 0.22547604 0.91453812 1 C C4 1 0.97337021 1.21577117 0.16658597 1 C C5 1 -0.06897275 0.30357210 0.74459799 1 C C6 1 0.16015046 0.86185884 0.85915062 1 C C7 1 0.63125422 0.07509086 0.36553567 1 C C8 1 1.16271884 0.76514152 0.25985542 1 C C9 1 0.17856915 0.12716921 0.69368967 1 C C10 1 -0.02250754 0.92319577 1.03117578 1 C C11 1 0.60379576 0.73093678 0.90917776 1 C C12 1 0.70434360 0.14691999 0.03325690 1 C C13 1 -0.21649747 0.42094314 0.56764723 1 C C14 1 1.38157294 0.32550422 0.36536701 1 C C15 1 0.59236496 -0.12493069 0.47133166 1 C C16 1 0.14978050 0.60528704 0.68960567 1 C C17 1 0.42538795 0.52755966 0.25994585 1 C C18 1 -0.15095489 0.63257934 0.47085217 1 C C19 1 0.04973827 0.18515337 0.56901634 1

C-102881-6389-31

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.51363000 _cell_length_b 4.57742000 _cell_length_c 6.39218000 _cell_angle_alpha 97.97624000 _cell_angle_beta 99.61874000 _cell_angle_gamma 78.04640000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 70.52684084 _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 0.02831538 0.47756811 0.62732769 1 C C1 1 0.47842992 0.15446974 0.18704533 1 C C2 1 0.06364657 1.05834401 0.29550572 1 C C3 1 1.12443225 0.15123392 0.53719160 1 C C4 1 0.23743472 0.48005307 0.12475831 1 C C5 1 0.61010454 0.10328343 -0.03517506 1 C C6 1 0.63955916 0.89539678 0.80374627 1 C C7 1 0.21714687 0.71264797 0.31580749 1 C C8 1 0.70408109 0.98638187 0.59769410 1 C C9 1 0.57443299 0.56942606 0.76884354 1 C C10 1 0.79592703 0.69156481 0.45420332 1 C C11 1 0.68376778 0.43122052 0.97992869 1

C-189720-7233-18

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47229000 _cell_length_b 3.23221000 _cell_length_c 6.17439000 _cell_angle_alpha 57.04575000 _cell_angle_beta 78.43900000 _cell_angle_gamma 67.52828000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 38.25543597 _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 0.90993222 0.39620734 0.33634659 1 C C1 1 0.40014939 0.00405383 0.74556160 1 C C2 1 0.72378336 -0.01416008 0.11680272 1 C C3 1 0.40922158 1.24424134 0.48929424 1 C C4 1 0.89965972 0.85171766 0.89853849 1 C C5 1 1.08588643 0.26185961 0.11798247 1

C-41298-1814-21

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.51672000 _cell_length_b 3.51709000 _cell_length_c 3.31837000 _cell_angle_alpha 90.00491000 _cell_angle_beta 90.00005000 _cell_angle_gamma 119.97962000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 35.55214939 _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 0.92752482 0.29102119 0.21160615 1 C C1 1 0.39133887 0.52282359 0.37790804 1 C C2 1 0.62343045 -0.01362998 0.54362330 1 C C3 1 0.39149399 0.21810811 0.71147068 1 C C4 1 0.69576859 0.52264652 0.04353518 1 C C5 1 0.92744077 0.98624018 0.87789906 1

C-157672-8945-33

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.82696000 _cell_length_b 4.25980000 _cell_length_c 5.34739000 _cell_angle_alpha 77.77210000 _cell_angle_beta 83.16413000 _cell_angle_gamma 65.95081000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C14 _cell_volume 77.74825479 _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 0.15047491 0.66511018 0.25314669 1 C C1 1 0.92208641 1.02223952 0.71636595 1 C C2 1 0.77273813 0.31720867 0.25613431 1 C C3 1 0.61833239 0.17243772 0.49650404 1 C C4 1 0.00546199 0.33303975 0.75975914 1 C C5 1 0.47969489 0.92029166 0.40571156 1 C C6 1 0.30922001 0.18320291 0.97911373 1 C C7 1 0.44671583 0.43559915 1.06905170 1 C C8 1 0.77611679 0.69053491 0.22149580 1 C C9 1 0.32036089 0.74782883 0.63601454 1 C C10 1 0.60700570 0.60761865 0.83917494 1 C C11 1 0.67666346 0.88230070 -0.06753762 1 C C12 1 0.15420842 0.03822821 0.21843266 1 C C13 1 0.25013918 0.47339353 0.54293249 1

C-136204-3885-27

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47770000 _cell_length_b 2.47800000 _cell_length_c 6.77758000 _cell_angle_alpha 89.96990000 _cell_angle_beta 111.41293000 _cell_angle_gamma 120.03092000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 32.67146349 _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 0.78845253 0.60033066 0.08685935 1 C C1 1 0.56547810 -0.01130891 0.17021631 1 C C2 1 0.67174333 0.54249256 0.50092787 1 C C3 1 1.00962199 0.71172684 0.75184240 1 C C4 1 0.45522526 0.43442009 0.83596508 1 C C5 1 0.89313070 0.15301826 0.41744278 1

C-157701-8688-48

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43278000 _cell_length_b 3.78330000 _cell_length_c 4.91638000 _cell_angle_alpha 85.69225000 _cell_angle_beta 103.88323000 _cell_angle_gamma 90.81803000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 43.80372301 _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 -0.08409233 0.96279690 0.77930134 1 C C1 1 0.58257047 0.29616866 0.11262271 1 C C2 1 1.02866048 0.18354650 0.00308833 1 C C3 1 0.24925103 0.62935808 0.44591111 1 C C4 1 0.69533363 0.51677569 0.33636096 1 C C5 1 0.36198213 0.85011647 0.66970914 1

C-9606-4988-52

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.50381000 _cell_length_b 4.80590000 _cell_length_c 6.30016000 _cell_angle_alpha 101.67339000 _cell_angle_beta 78.38660000 _cell_angle_gamma 105.19620000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 70.75901691 _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 0.19999912 0.94904019 0.30314266 1 C C1 1 0.38100000 0.54743284 0.53721681 1 C C2 1 0.36744202 0.86169894 0.88049632 1 C C3 1 0.64943675 0.38594249 0.83490931 1 C C4 1 0.46701254 0.16769487 -0.01948191 1 C C5 1 1.10101164 1.00595818 0.56065509 1 C C6 1 0.38271265 0.21798537 0.20191581 1 C C7 1 0.65044029 0.76385243 0.21228740 1 C C8 1 -0.24764183 0.70790561 -0.04473876 1 C C9 1 1.20077734 0.32750533 0.68066300 1 C C10 1 0.48426293 0.85274174 0.63711575 1 C C11 1 0.46383726 0.49655980 0.31582122 1

C-9603-8567-32

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.75191000 _cell_length_b 3.42343000 _cell_length_c 6.13399000 _cell_angle_alpha 116.76189000 _cell_angle_beta 110.69416000 _cell_angle_gamma 103.47038000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 58.10929691 _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 0.99122701 0.79478078 0.49424945 1 C C1 1 0.35752326 0.25554141 0.72907381 1 C C2 1 0.62872749 0.79492464 0.49391643 1 C C3 1 0.89144791 0.33659546 0.26132269 1 C C4 1 0.72852429 0.25304574 0.72681191 1 C C5 1 0.42774923 1.03745816 0.11256988 1 C C6 1 0.19217415 0.55193094 0.87571021 1 C C7 1 0.26231515 0.33390177 0.25936971 1

C-102757-2964-20

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.44609000 _cell_length_b 6.09683000 _cell_length_c 8.16860000 _cell_angle_alpha 93.45580000 _cell_angle_beta 91.39944000 _cell_angle_gamma 101.63891000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C18 _cell_volume 119.01634315 _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 0.46844366 0.20281138 0.92311547 1 C C1 1 0.02410331 0.72557440 0.18134777 1 C C2 1 0.55796207 0.77198133 0.73844081 1 C C3 1 0.38378604 0.15708298 0.74713222 1 C C4 1 0.87200451 0.45531437 0.57143496 1 C C5 1 1.13675402 0.90490528 0.69621914 1 C C6 1 1.02499351 0.71632210 0.00290126 1 C C7 1 0.98764987 0.22171501 1.00448886 1 C C8 1 1.03850876 0.25741194 0.17558425 1 C C9 1 0.52756478 0.73248217 0.26745260 1 C C10 1 0.92952351 0.24286087 0.66426311 1 C C11 1 0.52497004 0.71970867 0.91650332 1 C C12 1 0.55863727 0.27725770 0.25730557 1 C C13 1 -0.37539251 0.26901115 0.43277214 1 C C14 1 0.52494363 0.77780002 0.45105070 1 C C15 1 0.44617951 0.59609312 0.58344339 1 C C16 1 0.07759968 0.90862551 0.50783261 1 C C17 1 0.06381094 0.15083331 0.49175852 1

C-73615-2489-32

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.42976000 _cell_length_b 4.68358000 _cell_length_c 5.66762000 _cell_angle_alpha 108.26089000 _cell_angle_beta 101.09371000 _cell_angle_gamma 103.75079000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 56.94897218 _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 0.22434964 0.16408191 0.98243527 1 C C1 1 0.72120306 0.74445823 0.39656609 1 C C2 1 0.72456862 0.91397850 0.23257313 1 C C3 1 0.72383137 0.41346403 0.73171021 1 C C4 1 0.22392206 0.66320722 0.48171795 1 C C5 1 0.22161201 0.49519758 0.64704705 1 C C6 1 0.72240230 0.24619614 -0.10191260 1 C C7 1 0.22197435 0.99542839 1.14757490 1

C-134216-4713-23

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.03498000 _cell_length_b 2.43067000 _cell_length_c 8.74425000 _cell_angle_alpha 106.19809000 _cell_angle_beta 69.98093000 _cell_angle_gamma 93.16328000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 58.14493676 _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 0.67863639 0.08782871 1.03259308 1 C C1 1 0.68717573 0.00400897 0.44816775 1 C C2 1 0.67916219 0.58826142 0.53268690 1 C C3 1 0.69218329 0.83719101 0.28100950 1 C C4 1 0.66478896 0.75504527 0.70069867 1 C C5 1 0.66056476 0.33914963 0.78485799 1 C C6 1 0.69180549 0.25333319 0.19736188 1 C C7 1 0.67201498 0.50433310 0.94973553 1

C-130526-2423-26

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48126000 _cell_length_b 3.74201000 _cell_length_c 5.36218000 _cell_angle_alpha 134.18654000 _cell_angle_beta 89.95073000 _cell_angle_gamma 90.00598000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 35.70117753 _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 0.56373168 0.44798938 0.15982088 1 C C1 1 1.06366595 0.21856210 0.15960922 1 C C2 1 0.56357731 0.42034168 0.86436660 1 C C3 1 0.56375364 0.01011993 0.45502648 1 C C4 1 0.06362820 0.65671853 0.86419624 1 C C5 1 0.06377892 0.24680309 0.45459218 1

C-141045-9787-20

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43623000 _cell_length_b 5.23817000 _cell_length_c 6.06877000 _cell_angle_alpha 100.95503000 _cell_angle_beta 119.48772000 _cell_angle_gamma 95.76404000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 64.45771324 _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 0.09021870 0.58219722 0.49679225 1 C C1 1 0.79476076 0.86826659 0.13782240 1 C C2 1 0.62730576 1.01431782 0.92905823 1 C C3 1 0.28927306 0.37749607 0.64663256 1 C C4 1 0.41848536 -0.16556239 0.25603699 1 C C5 1 0.65432325 0.38459817 0.23352403 1 C C6 1 -0.08380681 1.00041824 0.75790150 1 C C7 1 0.64687515 0.75610646 0.51244635 1 C C8 1 0.98797915 0.27788464 0.12789134 1 C C9 1 0.81622132 0.25992369 0.68096235 1

C-134216-4713-46

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.45388000 _cell_length_b 5.61736000 _cell_length_c 5.61378000 _cell_angle_alpha 93.16155000 _cell_angle_beta 64.01457000 _cell_angle_gamma 64.07371000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 59.57437988 _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 0.02717263 0.53171535 0.90649088 1 C C1 1 0.26369180 0.24143475 0.46105029 1 C C2 1 0.26389785 0.42632279 0.27531155 1 C C3 1 1.02641995 0.87249238 0.56572230 1 C C4 1 0.89964181 0.43626440 0.12995392 1 C C5 1 0.66159068 0.72727775 0.57583952 1 C C6 1 -0.10074193 0.09616065 0.47097789 1 C C7 1 0.66265791 0.54183072 0.76110036 1

C-134208-315-21

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47080000 _cell_length_b 4.78546000 _cell_length_c 7.27035000 _cell_angle_alpha 104.06870000 _cell_angle_beta 100.45130000 _cell_angle_gamma 119.19444000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 68.07251798 _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 0.67463709 0.81235261 0.40222640 1 C C1 1 0.10515158 0.20865262 0.09292025 1 C C2 1 0.27108875 0.95390652 0.34155749 1 C C3 1 0.62959645 0.28818010 -0.00222244 1 C C4 1 0.16614650 0.65053344 0.00637592 1 C C5 1 0.29605624 0.21559436 0.77431662 1 C C6 1 -0.17443350 0.84145512 0.62619470 1 C C7 1 0.30000624 0.42565191 0.31410286 1 C C8 1 0.91221298 0.85468739 0.10273999 1 C C9 1 0.99642998 0.44404406 0.77813107 1 C C10 1 1.11968925 0.62131652 0.62856581 1 C C11 1 0.74934694 0.34000357 0.40870523 1

C-107752-5318-33

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48743000 _cell_length_b 3.87789000 _cell_length_c 7.12612000 _cell_angle_alpha 86.01934000 _cell_angle_beta 100.04420000 _cell_angle_gamma 89.99319000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 67.51637389 _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 0.52126452 0.33791923 0.19751111 1 C C1 1 0.84804528 0.62166533 0.85520275 1 C C2 1 0.23438203 0.30280779 0.63676680 1 C C3 1 0.43080780 0.10114096 1.01783990 1 C C4 1 0.93150280 0.85875646 1.01911998 1 C C5 1 0.70546393 0.13674060 0.57763680 1 C C6 1 0.60268531 0.05650492 0.36283650 1 C C7 1 0.34637899 0.38287560 0.85216821 1 C C8 1 1.02068561 0.58065151 0.19616839 1 C C9 1 0.10127754 0.81854263 0.35975286 1 C C10 1 1.19855712 0.65644913 0.56170852 1 C C11 1 -0.25621383 0.78347195 0.65368989 1

C-145329-3191-34

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.45220000 _cell_length_b 4.51084000 _cell_length_c 7.05632000 _cell_angle_alpha 81.00646000 _cell_angle_beta 110.35649000 _cell_angle_gamma 105.76447000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 70.26068006 _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 0.94793004 0.32003078 0.34735829 1 C C1 1 0.29995503 0.30692609 0.70797690 1 C C2 1 1.03354176 0.10994568 0.53864111 1 C C3 1 0.15810843 0.67694613 0.38127807 1 C C4 1 0.16860741 0.63576685 0.91028803 1 C C5 1 0.28973584 0.23556995 0.23131864 1 C C6 1 0.46554797 0.18897169 0.93128459 1 C C7 1 1.06868684 0.88732369 0.18585264 1 C C8 1 0.12290310 0.33714790 0.01417725 1 C C9 1 -0.17218438 0.76185681 0.50915187 1 C C10 1 0.90653711 0.53805124 0.69945486 1 C C11 1 0.42289663 0.87923960 0.04303734 1

C-184058-8674-44

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48140000 _cell_length_b 3.68973000 _cell_length_c 4.89494000 _cell_angle_alpha 67.05427000 _cell_angle_beta 59.53727000 _cell_angle_gamma 70.34339000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 35.02588021 _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 0.84589554 0.48767982 0.21139969 1 C C1 1 0.15854149 1.00471755 0.63998405 1 C C2 1 0.82873390 0.93277787 0.00517828 1 C C3 1 0.14244403 0.45003792 0.43362345 1 C C4 1 0.11966482 0.08990268 0.13601752 1 C C5 1 -0.13195289 0.84822336 0.50866441 1

C-152591-5216-9

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.37845000 _cell_length_b 3.42014000 _cell_length_c 4.23965000 _cell_angle_alpha 77.23388000 _cell_angle_beta 77.76896000 _cell_angle_gamma 64.91018000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 42.88026263 _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 0.80463724 -0.13863028 0.71213259 1 C C1 1 0.53396919 0.81892752 1.01873239 1 C C2 1 0.59091239 0.26162098 0.52152245 1 C C3 1 1.19072803 0.47648203 0.71228972 1 C C4 1 0.74871521 0.41883431 0.20921144 1 C C5 1 0.14950345 0.20441985 1.01891051 1

C-184040-7075-20

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.46312000 _cell_length_b 3.39408000 _cell_length_c 5.28790000 _cell_angle_alpha 86.51638000 _cell_angle_beta 89.96682000 _cell_angle_gamma 68.72421000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 41.10696717 _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 0.22166311 1.09687785 0.85656826 1 C C1 1 0.67293964 0.19726577 0.45462610 1 C C2 1 0.25902574 0.02729777 0.13164990 1 C C3 1 1.07890774 0.38525704 0.32808667 1 C C4 1 -0.29467450 1.13032892 0.72967546 1 C C5 1 0.85345167 0.83884975 0.25728502 1

C-76004-9092-18

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.70161000 _cell_length_b 4.94093000 _cell_length_c 4.20289000 _cell_angle_alpha 98.58947000 _cell_angle_beta 68.58177000 _cell_angle_gamma 57.05474000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 53.76724448 _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 0.99221982 0.37264753 0.48112123 1 C C1 1 0.08932934 0.79151428 0.92149162 1 C C2 1 0.79159380 1.13020025 0.89241916 1 C C3 1 0.51174307 0.45461561 0.55313869 1 C C4 1 0.60854478 0.12749980 0.62106835 1 C C5 1 0.03041301 0.79022100 0.25301300 1 C C6 1 0.32851057 0.45161671 0.28207530 1 C C7 1 0.12796580 0.20918262 0.69369046 1

C-184068-6075-16

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47977000 _cell_length_b 3.68669000 _cell_length_c 4.88874000 _cell_angle_alpha 93.00683000 _cell_angle_beta 120.40573000 _cell_angle_gamma 109.59399000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 34.93033550 _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 0.43319651 0.69648363 1.22795140 1 C C1 1 0.31041892 0.29930019 0.30374815 1 C C2 1 0.05192754 0.33896694 0.52592430 1 C C3 1 0.48135363 0.78482820 0.73227262 1 C C4 1 -0.07121073 -0.05871722 0.60167565 1 C C5 1 0.88162703 0.85382887 0.09731647 1

C-157672-8945-4

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.67278000 _cell_length_b 5.47210000 _cell_length_c 4.81535000 _cell_angle_alpha 48.18517000 _cell_angle_beta 94.61146000 _cell_angle_gamma 118.44742000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 43.02280265 _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 0.83596179 0.13319278 0.76449649 1 C C1 1 0.77933037 0.07593574 0.32323944 1 C C2 1 0.43409177 0.72990071 -0.02273210 1 C C3 1 1.04878788 0.34610334 0.36020697 1 C C4 1 0.39365070 0.69245891 0.70637245 1 C C5 1 -0.00797011 0.28910712 0.91875266 1

C-137379-9907-58

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.35885000 _cell_length_b 3.41104000 _cell_length_c 11.35136000 _cell_angle_alpha 85.72926000 _cell_angle_beta 85.75670000 _cell_angle_gamma 90.48115000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C22 _cell_volume 129.32519971 _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 0.87387961 0.75858007 1.08142332 1 C C1 1 1.03050528 0.10270323 0.75024354 1 C C2 1 0.60996857 0.33779059 0.47117366 1 C C3 1 0.69401971 0.77112180 0.75000077 1 C C4 1 -0.32115793 0.89510294 0.19678972 1 C C5 1 0.56027935 0.60976969 1.00648602 1 C C6 1 0.74748558 0.79896151 0.61515229 1 C C7 1 0.95255178 0.46794072 0.81313852 1 C C8 1 0.14198756 0.68106917 0.34497213 1 C C9 1 1.05933841 0.10827886 1.00665406 1 C C10 1 0.42649962 0.97581214 0.54070773 1 C C11 1 0.34349547 0.22783565 0.19669212 1 C C12 1 -0.00964354 1.04101088 0.27618063 1 C C13 1 0.20608485 0.42112760 0.08120040 1 C C14 1 0.29893790 0.81586585 0.81418797 1 C C15 1 -0.19509812 0.36769503 0.34487941 1 C C16 1 0.49234834 0.54318180 0.26821492 1 C C17 1 0.41090350 -0.03918579 0.93228185 1 C C18 1 0.74672346 0.29801213 0.93182600 1 C C19 1 1.06950915 0.11469804 0.61524428 1 C C20 1 0.92220575 0.47244364 0.54924360 1 C C21 1 0.27510031 0.64749635 0.47141947 1

C-145323-1843-16

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.28408000 _cell_length_b 3.28390000 _cell_length_c 4.30252000 _cell_angle_alpha 89.99885000 _cell_angle_beta 89.99823000 _cell_angle_gamma 81.50396000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 45.89171540 _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 0.53638610 0.57405136 0.64869268 1 C C1 1 0.39909120 0.71138721 0.32813901 1 C C2 1 0.30578954 0.34272205 0.14863533 1 C C3 1 0.89920881 0.21157997 0.64865997 1 C C4 1 0.66785142 -0.02001155 0.14865736 1 C C5 1 0.16807637 0.48020894 0.82813130 1 C C6 1 1.03625669 0.07382735 0.32810643 1 C C7 1 0.80603496 0.84292077 0.82814281 1

C-53797-7447-3

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48835000 _cell_length_b 2.48747000 _cell_length_c 6.57806000 _cell_angle_alpha 79.03300000 _cell_angle_beta 112.25540000 _cell_angle_gamma 120.03913000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 32.62157615 _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 0.59963456 0.10573840 0.24436557 1 C C1 1 1.01622210 0.77234542 0.32759186 1 C C2 1 0.26630122 0.77240507 0.57769890 1 C C3 1 0.34955543 1.10567876 0.99425853 1 C C4 1 0.93296789 0.43907174 0.91103224 1 C C5 1 0.68288876 0.43901209 0.66092520 1

C-184064-8186-37

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.55030000 _cell_length_b 2.45986000 _cell_length_c 6.29866000 _cell_angle_alpha 101.07056000 _cell_angle_beta 103.24784000 _cell_angle_gamma 90.94754000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 37.67073912 _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 0.10077575 0.30437676 0.85759936 1 C C1 1 0.92750252 0.62514451 0.49650197 1 C C2 1 0.70023869 0.38512247 1.01752683 1 C C3 1 0.76825887 0.95187010 0.14875421 1 C C4 1 0.03273417 0.73837437 0.72650726 1 C C5 1 -0.12628389 0.06560529 0.37877477 1

C-102905-3681-5

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.42937000 _cell_length_b 5.70596000 _cell_length_c 6.41366000 _cell_angle_alpha 83.79141000 _cell_angle_beta 79.21036000 _cell_angle_gamma 100.99255000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 84.77208388 _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 0.54915202 0.90653079 0.54324298 1 C C1 1 0.77371332 0.90827881 0.09870214 1 C C2 1 0.94075752 0.40884730 0.26523490 1 C C3 1 0.27399301 0.40935138 0.59857361 1 C C4 1 0.21640729 -0.09311500 0.20951344 1 C C5 1 0.88207327 0.90647397 0.87667349 1 C C6 1 0.71632032 0.40744646 0.70944072 1 C C7 1 0.43990459 0.90832348 0.76528441 1 C C8 1 0.38259151 0.40654127 0.37668760 1 C C9 1 0.60760422 0.40967548 0.93141306 1 C C10 1 0.10739030 0.90868023 0.43151207 1 C C11 1 1.04909244 0.40694634 0.04323568 1

C-130532-5775-1

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.72806000 _cell_length_b 3.72775000 _cell_length_c 3.72671000 _cell_angle_alpha 109.46063000 _cell_angle_beta 70.52303000 _cell_angle_gamma 70.50613000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 39.86005271 _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 0.43686302 0.05970467 0.45443577 1 C C1 1 -0.06268693 0.80941116 0.20367292 1 C C2 1 0.18726712 0.30959019 0.95386532 1 C C3 1 0.18732415 0.80947072 0.45378751 1 C C4 1 0.93662696 0.06002753 0.95448484 1 C C5 1 0.43717269 0.30953353 0.20378444 1

C-13647-2599-58

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.14117000 _cell_length_b 4.56073000 _cell_length_c 4.70047000 _cell_angle_alpha 92.27664000 _cell_angle_beta 106.54507000 _cell_angle_gamma 62.99298000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 57.19444396 _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 0.84322510 -0.10030888 0.46441570 1 C C1 1 0.17507816 0.56608004 0.46523414 1 C C2 1 0.34481617 0.89951874 -0.03596069 1 C C3 1 0.59302372 0.39960371 0.71443419 1 C C4 1 0.67667206 0.56585887 0.96502600 1 C C5 1 -0.07518520 0.06591852 0.71544173 1 C C6 1 0.09484690 0.39959307 0.21408573 1 C C7 1 0.42669659 0.06602353 0.21484850 1

C-134164-924-45

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.37554000 _cell_length_b 4.07906000 _cell_length_c 3.79134000 _cell_angle_alpha 108.57915000 _cell_angle_beta 107.03174000 _cell_angle_gamma 100.24964000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 45.14346022 _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 0.67899148 0.55520753 0.36467151 1 C C1 1 0.79314189 0.20729259 0.14686460 1 C C2 1 0.45601912 0.84413838 -0.09281709 1 C C3 1 0.57012089 0.49619857 0.68929821 1 C C4 1 0.11250272 0.20935672 0.54226779 1 C C5 1 0.13626471 0.84183976 0.51142281 1 C C6 1 0.94030520 0.36677922 0.87889954 1 C C7 1 0.30797659 0.68416853 0.17448843 1

C-80182-7828-11

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.30764000 _cell_length_b 4.21832000 _cell_length_c 5.24449000 _cell_angle_alpha 113.88516000 _cell_angle_beta 115.74334000 _cell_angle_gamma 49.86809000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 49.55747387 _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 0.33864300 0.44639931 1.01966017 1 C C1 1 -0.11683109 1.12400444 0.19326483 1 C C2 1 0.17798484 -0.09672993 0.73501146 1 C C3 1 0.04359568 0.34156013 0.47741992 1 C C4 1 0.88321176 0.76040662 0.19294842 1 C C5 1 0.33860446 0.81007787 1.01987044 1 C C6 1 1.04263833 0.66744717 0.47737521 1 C C7 1 0.17724862 0.22912529 0.73497705 1

C-90835-6350-66

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47746000 _cell_length_b 4.84858000 _cell_length_c 5.40066000 _cell_angle_alpha 124.38662000 _cell_angle_beta 117.11164000 _cell_angle_gamma 59.76537000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 44.89867029 _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 0.40629563 0.16022119 0.38613099 1 C C1 1 -0.26045291 0.49366510 0.05293051 1 C C2 1 0.66215690 0.91644878 0.89791706 1 C C3 1 0.11072448 0.12415963 1.05296705 1 C C4 1 0.77736596 0.79077395 0.38625282 1 C C5 1 1.03247603 0.54645788 0.89791989 1 C C6 1 0.85431670 0.36809183 0.54127158 1 C C7 1 0.48391132 0.73806384 0.54118931 1

C-107727-1562-40

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43137000 _cell_length_b 4.20280000 _cell_length_c 5.63987000 _cell_angle_alpha 86.55377000 _cell_angle_beta 95.95430000 _cell_angle_gamma 89.81192000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 57.21415142 _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 1.10306506 0.40185645 0.86154326 1 C C1 1 0.19208793 0.72332139 0.35543340 1 C C2 1 0.69209594 0.22333231 0.35538834 1 C C3 1 0.60354900 0.56905348 0.86128176 1 C C4 1 0.19261837 0.39057286 0.35508635 1 C C5 1 0.10361418 0.06906969 0.86128027 1 C C6 1 0.69261317 0.89057037 0.35513126 1 C C7 1 0.60313204 0.90183695 0.86155545 1

C-134187-5202-29

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.26533000 _cell_length_b 3.42619000 _cell_length_c 4.54480000 _cell_angle_alpha 71.35883000 _cell_angle_beta 89.97969000 _cell_angle_gamma 89.96647000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 48.17817005 _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 0.74383100 0.82886155 0.78652979 1 C C1 1 0.11528298 0.77417967 -0.01675943 1 C C2 1 0.46456085 0.46839471 0.95238733 1 C C3 1 0.61531495 0.32888388 0.28673775 1 C C4 1 -0.03554249 0.63544855 0.31725858 1 C C5 1 0.24362248 0.27408832 0.48334151 1 C C6 1 0.89675725 -0.03129920 0.45244850 1 C C7 1 0.39649658 0.13515442 0.81725587 1

C-177230-2077-44

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48714000 _cell_length_b 7.23199000 _cell_length_c 5.85578000 _cell_angle_alpha 102.77711000 _cell_angle_beta 76.28023000 _cell_angle_gamma 94.05799000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C16 _cell_volume 99.77009310 _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 0.20586686 0.72997426 0.05809823 1 C C1 1 0.56640982 0.02723592 0.18659565 1 C C2 1 0.20753800 0.16235711 0.84626860 1 C C3 1 1.10719799 0.13646893 0.13763763 1 C C4 1 0.42714842 0.70225810 0.66734366 1 C C5 1 0.27739702 0.94621869 0.41202775 1 C C6 1 0.56837546 0.64115489 0.40008797 1 C C7 1 0.78159709 0.45197143 0.82309167 1 C C8 1 0.73244150 0.83976248 1.01417036 1 C C9 1 0.29602987 0.56316091 0.83833262 1 C C10 1 0.58896373 0.43037609 0.31335446 1 C C11 1 0.74261141 0.26806406 0.82283195 1 C C12 1 0.09083416 0.33711575 0.27209801 1 C C13 1 0.14703196 -0.01057174 0.65259163 1 C C14 1 -0.09115567 0.82212122 0.74909608 1 C C15 1 0.13363078 0.73203671 0.31542524 1

C-130534-5496-26

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43316000 _cell_length_b 7.58333000 _cell_length_c 7.19626000 _cell_angle_alpha 120.55868000 _cell_angle_beta 84.75127000 _cell_angle_gamma 65.87574000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C14 _cell_volume 96.49034848 _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 0.72739424 0.19558332 0.00806236 1 C C1 1 0.78398831 0.52271116 0.35901650 1 C C2 1 0.37558272 0.89786556 0.46831237 1 C C3 1 0.78352015 0.52575158 0.77030854 1 C C4 1 0.42826536 0.04673240 -0.03447461 1 C C5 1 0.56250460 0.31061668 -0.11200981 1 C C6 1 -0.13287862 0.98587885 0.23281479 1 C C7 1 -0.13687913 0.93005363 0.39346762 1 C C8 1 0.45691906 0.77295691 0.57953182 1 C C9 1 0.43879564 0.41573102 0.25356893 1 C C10 1 0.87678222 0.80601231 0.71868006 1 C C11 1 0.17512078 0.60910268 0.74773719 1 C C12 1 0.38042299 1.00207461 0.14639070 1 C C13 1 0.97831659 0.37919629 0.84759804 1

C-193928-6141-18

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.45267000 _cell_length_b 4.53659000 _cell_length_c 5.89732000 _cell_angle_alpha 52.31837000 _cell_angle_beta 77.81632000 _cell_angle_gamma 105.32451000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 43.71206767 _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 0.84952881 0.78370722 0.72817087 1 C C1 1 0.40200945 1.07579303 0.90860886 1 C C2 1 0.50982835 0.91425707 0.53807667 1 C C3 1 0.78603270 0.15203504 0.22156994 1 C C4 1 -0.11286881 -0.01210107 0.85299576 1 C C5 1 0.44589941 0.28222971 0.03154459 1

C-130526-2423-9

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48779000 _cell_length_b 2.48824000 _cell_length_c 6.57715000 _cell_angle_alpha 79.11043000 _cell_angle_beta 100.90885000 _cell_angle_gamma 59.97397000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 32.63023984 _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 0.08158281 0.63028764 0.27916900 1 C C1 1 0.33201891 1.04645697 0.19629896 1 C C2 1 0.33174065 0.38044377 0.52910220 1 C C3 1 0.33180701 0.71358365 0.86255352 1 C C4 1 0.08201517 0.29662080 0.94616236 1 C C5 1 1.08158436 -0.03606213 0.61228436 1

C-126151-6380-41

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48130000 _cell_length_b 4.83930000 _cell_length_c 3.68957000 _cell_angle_alpha 68.52724000 _cell_angle_beta 70.32647000 _cell_angle_gamma 104.81530000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 35.00398071 _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 0.57275000 0.78270189 0.14032814 1 C C1 1 0.86378957 0.65193836 0.42785943 1 C C2 1 0.61249353 0.27836076 0.55684425 1 C C3 1 0.90353310 0.14759722 0.84437554 1 C C4 1 0.58916586 0.57602588 0.90121463 1 C C5 1 0.88711724 0.35427324 0.08348905 1

C-170350-1491-40

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47829000 _cell_length_b 4.19032000 _cell_length_c 8.34244000 _cell_angle_alpha 90.28103000 _cell_angle_beta 107.30461000 _cell_angle_gamma 90.00020000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C14 _cell_volume 82.71235128 _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 0.57121031 1.01349413 0.25802926 1 C C1 1 0.34207697 0.85600498 0.52767886 1 C C2 1 0.61969820 0.35423373 0.30562020 1 C C3 1 0.07820085 0.16580335 0.76261768 1 C C4 1 0.39239074 0.87572011 1.07915943 1 C C5 1 0.89509147 0.03496879 0.58125911 1 C C6 1 0.57510785 0.38456944 0.75979457 1 C C7 1 0.14528222 0.85506450 0.33229172 1 C C8 1 0.81046735 0.35658406 0.49806864 1 C C9 1 0.38595877 0.50923595 0.57329161 1 C C10 1 0.19961572 0.88540917 0.88007701 1 C C11 1 1.06174924 0.52288344 0.24835860 1 C C12 1 0.88886339 0.66615813 0.07561239 1 C C13 1 0.69733942 0.66638044 0.87785570 1

C-72716-3406-49

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.42798000 _cell_length_b 6.32463000 _cell_length_c 4.87995000 _cell_angle_alpha 41.90708000 _cell_angle_beta 60.09215000 _cell_angle_gamma 67.34634000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 43.37381692 _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 0.37979583 0.70395417 0.80994256 1 C C1 1 0.44563359 0.27103101 0.67572926 1 C C2 1 0.02908022 0.76438478 0.09907885 1 C C3 1 0.38513070 0.62060332 0.38656978 1 C C4 1 0.03640444 0.68118135 0.67551176 1 C C5 1 0.96752813 0.11396418 0.81004268 1

C-136208-4716-4

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.51399000 _cell_length_b 4.81130000 _cell_length_c 4.18655000 _cell_angle_alpha 125.11557000 _cell_angle_beta 72.58128000 _cell_angle_gamma 121.33062000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 35.38196879 _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 0.34551404 0.77771376 0.57220036 1 C C1 1 0.71360506 0.14631094 0.57219133 1 C C2 1 0.86354381 0.49092029 0.96053977 1 C C3 1 0.34627034 0.16580763 0.34852655 1 C C4 1 0.19610065 0.82145778 -0.03954110 1 C C5 1 0.71317520 0.53439579 0.34848999 1

C-76006-9814-50

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.32642000 _cell_length_b 3.36944000 _cell_length_c 6.49887000 _cell_angle_alpha 61.01153000 _cell_angle_beta 80.93013000 _cell_angle_gamma 68.14955000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 59.11424427 _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 0.67073805 0.90283507 0.80134286 1 C C1 1 0.67221131 0.44193062 0.26365338 1 C C2 1 0.35957261 0.60649714 0.41291254 1 C C3 1 0.04567886 1.06886083 0.26368761 1 C C4 1 0.35703499 0.36517628 0.65228997 1 C C5 1 0.54050739 0.80393320 0.03274611 1 C C6 1 1.04429289 0.52988410 0.80143458 1 C C7 1 0.17623189 0.16784717 0.03245824 1

C-189728-4378-37

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.46951000 _cell_length_b 3.23596000 _cell_length_c 5.18000000 _cell_angle_alpha 92.03094000 _cell_angle_beta 90.01302000 _cell_angle_gamma 112.49183000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 38.21759824 _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 0.14697133 0.93147550 1.03574697 1 C C1 1 0.83779705 0.30868679 0.40986105 1 C C2 1 0.16415019 -0.03816736 0.78022398 1 C C3 1 0.66480199 0.96277428 0.62728921 1 C C4 1 0.64696283 0.93123604 0.18863405 1 C C5 1 0.47582490 0.58569405 0.40801034 1

C-145340-6787-7

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.42978000 _cell_length_b 5.68691000 _cell_length_c 8.03174000 _cell_angle_alpha 52.47154000 _cell_angle_beta 93.94913000 _cell_angle_gamma 83.38322000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 86.05519963 _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 0.85943069 0.54596918 0.09589831 1 C C1 1 -0.03017955 0.32203331 0.31780484 1 C C2 1 0.12548513 0.36849544 0.76954356 1 C C3 1 0.52649637 0.20991284 0.42891529 1 C C4 1 0.79167997 0.03816290 0.10340422 1 C C5 1 0.30309440 0.65740286 -0.01517104 1 C C6 1 0.63715958 0.98763903 0.65101988 1 C C7 1 0.01499236 0.59033197 0.54733062 1 C C8 1 0.34788656 -0.07354792 0.21445235 1 C C9 1 0.68105315 0.25957194 0.88116959 1 C C10 1 0.45878642 0.70214755 0.43634357 1 C C11 1 1.19313491 0.87849969 0.76257500 1

C-40128-4097-16

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43177000 _cell_length_b 4.65327000 _cell_length_c 3.99167000 _cell_angle_alpha 84.27592000 _cell_angle_beta 89.55365000 _cell_angle_gamma 105.76977000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 43.22292233 _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 0.11534504 0.77725030 0.84815118 1 C C1 1 0.78273862 0.11192704 0.17960535 1 C C2 1 0.44848948 0.44373917 0.51528893 1 C C3 1 0.66968242 0.88781212 0.96106808 1 C C4 1 1.00312199 0.55483381 0.62707739 1 C C5 1 0.33731574 0.22284196 0.29174948 1

C-47633-513-43

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.51973000 _cell_length_b 4.72209000 _cell_length_c 6.37742000 _cell_angle_alpha 70.95665000 _cell_angle_beta 97.84838000 _cell_angle_gamma 92.37277000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 71.05593373 _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 0.87145933 0.25959661 0.03849240 1 C C1 1 0.41899642 0.79717025 0.14986656 1 C C2 1 0.46977667 0.47824630 0.30270974 1 C C3 1 0.88698815 0.93119870 0.02171572 1 C C4 1 1.00759219 0.80765653 0.45960634 1 C C5 1 -0.02876723 -0.02316122 0.78721104 1 C C6 1 1.02413767 0.47850754 0.44401603 1 C C7 1 -0.07813512 0.76162501 0.69506366 1 C C8 1 0.42522517 0.26028071 0.17869674 1 C C9 1 0.47575478 0.94106640 0.33116958 1 C C10 1 0.75543529 0.43541295 0.79117132 1 C C11 1 0.14025966 0.30287511 0.69173817 1

C-107771-927-21

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.68791000 _cell_length_b 4.89475000 _cell_length_c 4.96144000 _cell_angle_alpha 120.45558000 _cell_angle_beta 109.63982000 _cell_angle_gamma 92.90754000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 69.96417935 _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 0.92873751 0.83541943 0.73922526 1 C C1 1 0.44403035 0.40654428 0.15329324 1 C C2 1 0.08607249 0.70455285 0.46340780 1 C C3 1 0.99831550 0.20027184 -0.06079814 1 C C4 1 0.44399633 0.40656113 0.65335934 1 C C5 1 0.48332149 0.62888617 1.02450938 1 C C6 1 0.08608092 0.70480276 -0.03640574 1 C C7 1 0.48342066 0.62876894 0.52443038 1 C C8 1 -0.07143884 0.83545685 0.23929585 1 C C9 1 0.84209896 0.33126183 0.21593483 1 C C10 1 0.84213162 0.33142062 -0.28391090 1 C C11 1 -0.00180770 0.20030990 0.43928130 1

C-150723-6210-30

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.45505000 _cell_length_b 4.41026000 _cell_length_c 10.67330000 _cell_angle_alpha 92.54738000 _cell_angle_beta 90.68876000 _cell_angle_gamma 97.14553000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C20 _cell_volume 114.53537549 _cell_formula_units_Z 20 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C C0 1 1.13092584 0.91887516 0.13841375 1 C C1 1 0.67462484 0.07633419 0.08979881 1 C C2 1 -0.19093800 0.38009537 0.15667678 1 C C3 1 0.46422578 0.64040054 -0.02393797 1 C C4 1 0.78718459 0.06045158 0.72413650 1 C C5 1 0.28266069 0.19226670 0.52612563 1 C C6 1 0.64906876 0.91285525 0.34417421 1 C C7 1 0.29325573 0.21049926 0.66849903 1 C C8 1 0.17745941 0.01876017 0.27534980 1 C C9 1 0.81046696 0.69594488 0.54428513 1 C C10 1 0.31140804 0.52261546 0.48768363 1 C C11 1 0.81457958 0.71461982 0.69086847 1 C C12 1 -0.24202614 1.01212492 0.48353166 1 C C13 1 0.96415235 0.61772884 0.06518462 1 C C14 1 0.63286947 0.98106645 0.95656317 1 C C15 1 0.31054265 0.53683002 0.73163393 1 C C16 1 0.30235159 0.36667674 0.24541934 1 C C17 1 0.33596618 0.41464653 0.86420663 1 C C18 1 0.78042941 0.19691727 0.85909806 1 C C19 1 0.41981047 0.57745514 0.35340851 1

C-141031-4766-22

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48202000 _cell_length_b 3.73909000 _cell_length_c 3.84484000 _cell_angle_alpha 90.07402000 _cell_angle_beta 89.97708000 _cell_angle_gamma 89.96167000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 35.68198223 _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 0.90774881 0.99182795 0.95024266 1 C C1 1 -0.09169819 0.72564648 0.24482369 1 C C2 1 0.40878915 0.48759040 0.65508163 1 C C3 1 0.40877034 0.48814477 0.24457523 1 C C4 1 0.40729662 0.22099196 -0.05022232 1 C C5 1 0.90831957 0.72503114 0.65563771 1

C-130499-1826-27

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48679000 _cell_length_b 4.30175000 _cell_length_c 4.30190000 _cell_angle_alpha 131.75138000 _cell_angle_beta 106.69568000 _cell_angle_gamma 73.29219000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 32.58607202 _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 0.46506746 0.82029773 0.49158134 1 C C1 1 0.29814112 0.73689825 1.07485329 1 C C2 1 -0.03502419 0.07021693 0.74153189 1 C C3 1 1.13142214 1.15361417 0.15817619 1 C C4 1 0.63133048 0.40353338 0.40812673 1 C C5 1 0.79825682 0.48693285 0.82485479 1

C-92126-8113-6

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.60962000 _cell_length_b 4.62565000 _cell_length_c 3.67768000 _cell_angle_alpha 113.41648000 _cell_angle_beta 89.90145000 _cell_angle_gamma 75.49133000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 39.18141522 _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 0.25175404 0.56350771 0.32100325 1 C C1 1 0.07840877 0.88653014 0.35791759 1 C C2 1 0.25165563 0.56338591 0.69585454 1 C C3 1 0.36882572 0.33104465 0.89281198 1 C C4 1 0.07875780 -0.11384887 0.98263623 1 C C5 1 0.96155514 0.11865896 0.78711061 1

C-145340-6787-27

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.31902000 _cell_length_b 3.31912000 _cell_length_c 4.88603000 _cell_angle_alpha 107.29761000 _cell_angle_beta 107.29954000 _cell_angle_gamma 97.20347000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 47.69772535 _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 0.39267721 0.89201043 0.69496675 1 C C1 1 0.74466429 0.24398456 0.69434284 1 C C2 1 0.56817530 0.06727726 0.04642063 1 C C3 1 0.91966939 0.41890611 0.04570820 1 C C4 1 0.27867338 0.23107938 0.21199151 1 C C5 1 0.58029809 0.53305465 0.52853331 1 C C6 1 -0.06267328 -0.10925221 0.52866570 1 C C7 1 0.92090033 0.87417582 0.21187137 1

C-13933-5578-33

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43292000 _cell_length_b 4.11191000 _cell_length_c 4.49340000 _cell_angle_alpha 96.31511000 _cell_angle_beta 102.88504000 _cell_angle_gamma 87.02145000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 43.53646982 _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 0.34523338 0.78015111 1.01692043 1 C C1 1 0.23331424 1.00254593 0.79543855 1 C C2 1 -0.10053118 0.66795320 1.12765623 1 C C3 1 0.67904615 0.11519520 0.68472096 1 C C4 1 0.01142523 0.44492379 0.34869154 1 C C5 1 0.56567358 0.33241747 0.45950280 1

C-134158-3120-6

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.71780000 _cell_length_b 4.80245000 _cell_length_c 4.46479000 _cell_angle_alpha 73.61664000 _cell_angle_beta 77.79363000 _cell_angle_gamma 70.10260000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 71.32320292 _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 0.54225026 -0.05371229 0.72436295 1 C C1 1 1.09846413 0.47338604 0.75447667 1 C C2 1 0.52048739 0.45799669 0.72157403 1 C C3 1 0.76460028 0.17564755 0.61163313 1 C C4 1 0.81936074 0.74956149 0.22406377 1 C C5 1 0.04184265 0.97849108 0.11130399 1 C C6 1 0.84337349 0.24411765 0.25866719 1 C C7 1 0.74339621 0.68044851 0.57705813 1 C C8 1 0.10856514 0.13288943 0.76063530 1 C C9 1 0.48689882 0.45150114 0.08147719 1 C C10 1 0.47576392 0.79209754 0.07502677 1 C C11 1 0.06603147 0.46690708 1.11405638 1

C-76032-8953-54

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.95940000 _cell_length_b 4.05722000 _cell_length_c 6.72051000 _cell_angle_alpha 117.38922000 _cell_angle_beta 74.68392000 _cell_angle_gamma 111.96501000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 88.34178260 _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 0.19613842 0.42695398 -0.05720375 1 C C1 1 0.89469436 0.45064122 0.10616202 1 C C2 1 0.31023981 0.54447436 0.44371282 1 C C3 1 0.58075916 0.18273311 0.63053720 1 C C4 1 -0.06346122 0.83400802 0.27663291 1 C C5 1 0.26211317 0.16349923 0.27918890 1 C C6 1 0.52213225 0.74005268 0.93891990 1 C C7 1 0.63454946 0.85858210 0.43979175 1 C C8 1 0.07984956 0.71846073 0.64446667 1 C C9 1 0.57129999 0.12131027 0.10366473 1 C C10 1 0.75144345 0.56630973 0.73840934 1 C C11 1 0.24854449 0.10248116 0.75224991 1

C-130518-7047-8

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48142000 _cell_length_b 4.21821000 _cell_length_c 3.68910000 _cell_angle_alpha 104.76211000 _cell_angle_beta 70.37339000 _cell_angle_gamma 90.02356000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 35.01627845 _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 0.84397481 0.40076518 0.57306378 1 C C1 1 0.52582832 0.69788124 0.21295449 1 C C2 1 0.10386842 0.82915665 0.05669430 1 C C3 1 0.64376892 0.32516191 0.97087398 1 C C4 1 1.06520970 0.19442726 0.12822401 1 C C5 1 0.32364103 0.62293627 0.61143124 1

C-9586-1605-21

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.45296000 _cell_length_b 6.57240000 _cell_length_c 7.00769000 _cell_angle_alpha 87.67176000 _cell_angle_beta 90.11364000 _cell_angle_gamma 79.22316000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C16 _cell_volume 110.88733563 _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 0.39753228 1.07291870 0.57312411 1 C C1 1 0.82993055 0.20848604 0.54750218 1 C C2 1 0.08436192 0.70474793 0.22095740 1 C C3 1 0.70272882 0.47710114 0.01403805 1 C C4 1 0.77811188 0.32334088 0.73873185 1 C C5 1 0.30215256 0.26879925 0.24267859 1 C C6 1 0.47848755 0.90998031 0.43806018 1 C C7 1 0.66622935 0.55001059 0.79779180 1 C C8 1 1.01820906 0.83783644 0.37266807 1 C C9 1 0.62130138 0.63685501 0.15227063 1 C C10 1 0.00265426 0.87842613 0.81358580 1 C C11 1 0.44013285 0.00250974 0.78995329 1 C C12 1 0.32478909 0.23000287 0.84562985 1 C C13 1 1.10459748 0.67437206 0.77691744 1 C C14 1 0.79658450 0.27338681 0.34094326 1 C C15 1 0.27157147 0.33987701 1.03754708 1

C-13946-920-8

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.31174000 _cell_length_b 4.83802000 _cell_length_c 5.09618000 _cell_angle_alpha 84.99724000 _cell_angle_beta 65.62048000 _cell_angle_gamma 96.65489000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 73.04284123 _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 0.31664961 0.73671911 0.77881226 1 C C1 1 0.82914957 0.25708854 0.77424470 1 C C2 1 0.31760275 0.25759405 0.28277286 1 C C3 1 0.16563761 0.49643497 0.68239414 1 C C4 1 0.46682670 0.49864747 0.37891442 1 C C5 1 0.18311901 0.86302863 1.03023290 1 C C6 1 0.69868685 0.87306489 0.53304363 1 C C7 1 0.80433100 0.73788601 0.28735592 1 C C8 1 0.44921631 0.13281717 1.02978462 1 C C9 1 -0.06230669 0.11982547 0.52985515 1

C-92144-1112-24

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.41133000 _cell_length_b 3.58618000 _cell_length_c 9.12071000 _cell_angle_alpha 108.16272000 _cell_angle_beta 89.73714000 _cell_angle_gamma 110.08327000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 69.91905481 _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 0.20141295 0.78505379 0.68721622 1 C C1 1 0.77736184 0.93279308 0.09450868 1 C C2 1 0.97326102 0.33976944 0.58910094 1 C C3 1 0.28634132 0.95447712 0.17186579 1 C C4 1 0.25392655 -0.11977617 0.85445094 1 C C5 1 0.18889299 0.76915427 0.43019572 1 C C6 1 0.76214499 -0.10149265 0.93292005 1 C C7 1 0.33652833 0.06552546 0.34174273 1 C C8 1 0.33897390 0.06544056 0.59267642 1 C C9 1 0.96782991 0.33133469 0.41553311 1

C-41273-2006-37

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47502000 _cell_length_b 4.92726000 _cell_length_c 5.94498000 _cell_angle_alpha 101.83419000 _cell_angle_beta 102.03253000 _cell_angle_gamma 120.18817000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 57.02340238 _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 -0.22540754 -0.06940211 0.61576549 1 C C1 1 0.71734068 0.57356579 0.21861950 1 C C2 1 0.30442034 0.19578136 0.14749554 1 C C3 1 0.04419064 0.23680067 0.54414823 1 C C4 1 0.90594583 0.92912215 0.88165680 1 C C5 1 1.00572773 0.71804118 0.50398233 1 C C6 1 -0.20117792 0.45106849 0.62463063 1 C C7 1 0.19075142 0.71350125 0.88143702 1 C C8 1 0.75963471 0.09509959 0.25905542 1 C C9 1 0.31056701 0.70715472 0.13790452 1

C-96678-2884-24

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48716000 _cell_length_b 4.49817000 _cell_length_c 7.71375000 _cell_angle_alpha 70.44142000 _cell_angle_beta 99.26744000 _cell_angle_gamma 106.04924000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C14 _cell_volume 77.92609641 _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 0.61145213 0.19946672 0.55788965 1 C C1 1 0.43531147 0.44525668 0.96080940 1 C C2 1 0.87446012 0.76224315 0.52148424 1 C C3 1 0.74008179 0.90868400 0.11139331 1 C C4 1 1.04849408 0.38193183 0.25223277 1 C C5 1 0.29942769 0.35278694 0.78356472 1 C C6 1 0.21942443 0.75749233 0.22109354 1 C C7 1 0.52621114 0.23085568 0.35646737 1 C C8 1 -0.21705217 0.44100126 0.66051059 1 C C9 1 0.35744153 0.85040937 0.39848126 1 C C10 1 0.91328359 0.29355970 1.07039574 1 C C11 1 1.04601571 0.00312018 0.62466526 1 C C12 1 0.60753966 0.82049548 0.93022324 1 C C13 1 0.13062202 -0.02803794 0.82608450 1

C-76014-6220-44

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43186000 _cell_length_b 3.20326000 _cell_length_c 8.11152000 _cell_angle_alpha 89.58748000 _cell_angle_beta 81.18915000 _cell_angle_gamma 68.42362000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 57.98363991 _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 0.59629233 0.75796521 0.32215996 1 C C1 1 -0.06749462 0.42002046 0.98895614 1 C C2 1 1.09642562 0.25765066 0.82226517 1 C C3 1 0.43146251 0.92219736 0.48871285 1 C C4 1 0.68165412 1.17169159 0.73881050 1 C C5 1 0.34713256 0.50641547 0.07234658 1 C C6 1 0.84574656 0.00920950 0.57206872 1 C C7 1 0.18218923 0.67052345 0.23886697 1

C-28230-7089-18

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47408000 _cell_length_b 5.46105000 _cell_length_c 4.90670000 _cell_angle_alpha 90.01317000 _cell_angle_beta 120.29567000 _cell_angle_gamma 89.99990000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 57.24115197 _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 0.31625301 0.86412326 0.44344306 1 C C1 1 0.65599976 0.94780512 0.78311449 1 C C2 1 0.65642526 0.25444420 0.78357530 1 C C3 1 0.65941870 0.23604105 0.28666721 1 C C4 1 -0.34099143 0.96867956 0.28629758 1 C C5 1 0.46017900 0.60213064 0.08674775 1 C C6 1 1.32810886 0.86190971 0.95511829 1 C C7 1 0.32830818 0.34187993 0.95534847 1 C C8 1 0.31698381 0.34027361 0.44415174 1 C C9 1 0.18145074 0.60228112 0.30805051 1

C-92148-9593-17

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.17534000 _cell_length_b 4.83259000 _cell_length_c 3.61438000 _cell_angle_alpha 68.05140000 _cell_angle_beta 76.97836000 _cell_angle_gamma 62.47615000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 45.52734430 _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 0.50135834 0.30515953 0.43587030 1 C C1 1 0.50183092 0.30396968 0.81757660 1 C C2 1 0.51403654 -0.00936106 0.47157601 1 C C3 1 0.51130434 0.80169102 0.87481434 1 C C4 1 0.51366273 -0.00783726 0.08948301 1 C C5 1 0.50364453 0.49441459 0.03258483 1

C-142827-3466-55

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.46793000 _cell_length_b 6.71207000 _cell_length_c 7.96850000 _cell_angle_alpha 72.54114000 _cell_angle_beta 86.08995000 _cell_angle_gamma 87.83492000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C22 _cell_volume 125.60287715 _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 0.40843711 0.54039268 0.49450765 1 C C1 1 0.37303760 0.26796204 0.84235431 1 C C2 1 0.42509123 0.40880643 0.08752911 1 C C3 1 -0.13193767 0.92799010 0.89857470 1 C C4 1 1.04533903 0.00430340 0.36166693 1 C C5 1 0.91889654 0.55347760 0.04427366 1 C C6 1 0.48845822 0.92719913 0.48502510 1 C C7 1 -0.10945406 0.66261390 0.19263710 1 C C8 1 0.39712421 0.57230268 0.29988036 1 C C9 1 0.81820871 0.89695296 0.10605767 1 C C10 1 -0.10540442 0.71388744 0.87762236 1 C C11 1 0.35803512 0.22355742 1.03511714 1 C C12 1 0.26701378 1.00443001 0.15784278 1 C C13 1 0.42048642 0.70424307 0.59530001 1 C C14 1 0.43310721 1.08097355 0.61072552 1 C C15 1 0.90787956 0.41276628 0.56904731 1 C C16 1 0.38347327 0.04717313 0.81023522 1 C C17 1 0.95322222 0.23216429 0.35374025 1 C C18 1 0.43981270 0.35040110 0.27993344 1 C C19 1 0.88123866 0.39629148 0.75929029 1 C C20 1 0.89462101 0.64289288 0.71892094 1 C C21 1 0.93144856 0.20693876 0.54267745 1

C-9622-7780-31

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.53244000 _cell_length_b 3.76534000 _cell_length_c 6.28847000 _cell_angle_alpha 126.64758000 _cell_angle_beta 90.51065000 _cell_angle_gamma 89.76377000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 48.10822864 _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 0.63613226 0.13574685 0.68602083 1 C C1 1 0.64293445 0.86784250 0.22392046 1 C C2 1 0.14198644 0.21315808 1.06453842 1 C C3 1 0.64017483 0.62959867 0.50123583 1 C C4 1 0.64385627 0.47916697 0.22415874 1 C C5 1 0.63867700 0.27241870 0.50059761 1 C C6 1 0.14070366 0.81437237 1.06402893 1 C C7 1 0.13895739 0.30572794 0.85564679 1

C-148258-4740-14

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.20838000 _cell_length_b 3.95644000 _cell_length_c 4.76457000 _cell_angle_alpha 85.40325000 _cell_angle_beta 128.22638000 _cell_angle_gamma 108.75771000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 58.25235073 _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 0.04857872 0.70000319 0.34903572 1 C C1 1 0.88258606 0.19866304 0.85028996 1 C C2 1 0.79847564 -0.05006219 0.59904905 1 C C3 1 0.13251546 -0.05139434 0.60026717 1 C C4 1 0.38261671 0.69864461 0.35022471 1 C C5 1 0.29857409 0.45001614 1.09895642 1 C C6 1 0.54845394 0.19996655 0.84895405 1 C C7 1 0.63268108 0.44869870 0.10024342 1

C-130512-5016-27

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43768000 _cell_length_b 4.23789000 _cell_length_c 8.14593000 _cell_angle_alpha 127.16340000 _cell_angle_beta 98.64663000 _cell_angle_gamma 89.90405000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 65.87449917 _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 0.91029202 0.42446651 0.47227225 1 C C1 1 1.25126913 0.53549113 1.15016365 1 C C2 1 0.75979233 0.70689259 0.16189001 1 C C3 1 0.56906501 0.70127317 0.79756551 1 C C4 1 0.78802878 1.11884391 0.22628873 1 C C5 1 0.23973907 0.16399562 0.13186704 1 C C6 1 0.45774309 0.37909398 0.56655383 1 C C7 1 0.12259488 -0.15789104 0.90079890 1 C C8 1 0.45346235 0.00801108 0.54867703 1 C C9 1 0.94559495 0.83702976 0.53734794 1

C-152607-7999-45

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.42631000 _cell_length_b 4.17526000 _cell_length_c 8.50673000 _cell_angle_alpha 86.99663000 _cell_angle_beta 124.61030000 _cell_angle_gamma 89.83858000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 70.77372252 _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 0.67539306 0.76057012 0.95782342 1 C C1 1 0.71431542 0.40290768 0.47789339 1 C C2 1 0.77432024 0.77036703 0.25790874 1 C C3 1 0.32853064 0.25745850 0.53488936 1 C C4 1 0.60848483 -0.00580743 0.67354324 1 C C5 1 0.36509849 0.89681719 0.05328441 1 C C6 1 0.26739257 0.88539828 0.75297754 1 C C7 1 0.29181704 0.24991779 0.01686938 1 C C8 1 0.43413919 0.66377437 0.33790209 1 C C9 1 0.74742702 0.40774657 0.99432592 1

C-149237-396-17

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.49822000 _cell_length_b 5.14250000 _cell_length_c 10.60600000 _cell_angle_alpha 80.38817000 _cell_angle_beta 93.65338000 _cell_angle_gamma 59.83695000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C20 _cell_volume 114.39846729 _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 -0.06850404 0.86051659 0.34538648 1 C C1 1 1.19513605 1.04175552 0.13512521 1 C C2 1 0.39486726 0.30088018 0.95678133 1 C C3 1 0.02445967 0.71586753 0.75636307 1 C C4 1 0.36014109 0.94748407 0.41391387 1 C C5 1 0.82638209 0.17191266 0.76465515 1 C C6 1 -0.00758442 0.37727114 0.55201230 1 C C7 1 0.35794512 0.84005445 0.04397540 1 C C8 1 0.38872271 0.43041532 0.82076101 1 C C9 1 0.71989918 -0.05617609 0.96246833 1 C C10 1 0.59473349 0.74902047 0.55170631 1 C C11 1 0.69531715 0.53071794 0.12307688 1 C C12 1 0.30206754 0.49203853 0.34225427 1 C C13 1 0.00977500 0.84497568 0.61779679 1 C C14 1 0.69043848 1.21009811 0.61835313 1 C C15 1 -0.12148702 0.33039962 0.03266243 1 C C16 1 0.98975615 0.32916523 0.41239553 1 C C17 1 0.69203662 0.06535507 0.21179922 1 C C18 1 0.32175288 0.42994695 0.20626121 1 C C19 1 0.60113900 -0.03389016 0.81731068 1

C-113072-9570-57

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48378000 _cell_length_b 3.82449000 _cell_length_c 6.93053000 _cell_angle_alpha 123.48920000 _cell_angle_beta 100.24602000 _cell_angle_gamma 108.97441000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 46.28843733 _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 0.87327015 0.89817564 0.21579138 1 C C1 1 0.15543879 0.56911389 0.10945693 1 C C2 1 0.91442162 0.36425231 0.83014995 1 C C3 1 0.20302806 0.10517609 0.66514544 1 C C4 1 0.17376983 0.82571764 0.88811284 1 C C5 1 -0.06739181 0.62080564 0.60880657 1 C C6 1 0.88494802 0.08468659 0.05310209 1 C C7 1 0.21464245 0.29170698 0.50248919 1

C-184084-4554-7

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47295000 _cell_length_b 3.23836000 _cell_length_c 6.00570000 _cell_angle_alpha 59.34553000 _cell_angle_beta 78.05282000 _cell_angle_gamma 67.46719000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 38.21188203 _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 0.71164875 0.59608012 0.89218999 1 C C1 1 0.38623781 0.87674752 0.26321807 1 C C2 1 0.69962790 0.87976992 0.63651965 1 C C3 1 1.02562085 0.59732460 0.26533259 1 C C4 1 0.21196003 0.44160183 1.04543582 1 C C5 1 0.19984366 0.03299710 0.48341967 1

C-189703-1540-16

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.51661000 _cell_length_b 3.51759000 _cell_length_c 3.31776000 _cell_angle_alpha 89.99868000 _cell_angle_beta 90.00206000 _cell_angle_gamma 119.99996000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 35.54227297 _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 0.60612216 0.31609935 0.34275243 1 C C1 1 0.14257218 0.08450695 0.51001898 1 C C2 1 0.14231649 0.38907434 0.84277987 1 C C3 1 0.60601794 0.62111902 1.00990484 1 C C4 1 -0.16176643 0.08476223 0.17524751 1 C C5 1 0.91070906 0.62093741 0.67531568 1