Datasets:

albertvillanova

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carbon_24

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C-40110-5594-20

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.42609000 _cell_length_b 4.22062000 _cell_length_c 4.22128000 _cell_angle_alpha 90.81982000 _cell_angle_beta 89.97391000 _cell_angle_gamma 89.99426000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 43.21980607 _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 -0.00635719 0.32419000 0.35743408 1 C C1 1 -0.00401765 0.67286039 0.41888868 1 C C2 1 0.99793385 0.73259080 0.76739106 1 C C3 1 0.49787153 0.75939004 -0.07640616 1 C C4 1 0.49605170 0.81955941 0.27166101 1 C C5 1 0.49340947 0.16824915 0.33084223 1

C-28234-2764-47

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.76153000 _cell_length_b 3.63863000 _cell_length_c 4.81486000 _cell_angle_alpha 112.33487000 _cell_angle_beta 96.69814000 _cell_angle_gamma 93.61819000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 44.14061493 _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 -0.07364408 0.13901004 0.60222763 1 C C1 1 0.92350905 0.48381935 0.29396943 1 C C2 1 0.92393542 0.86567509 0.29419141 1 C C3 1 0.92678229 0.52086577 0.60244960 1 C C4 1 -0.07360956 0.92547059 0.79358355 1 C C5 1 0.92390090 0.07921454 0.10283548 1

C-47656-5931-12

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.28268000 _cell_length_b 3.28622000 _cell_length_c 6.56475000 _cell_angle_alpha 81.83105000 _cell_angle_beta 98.14876000 _cell_angle_gamma 98.33474000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 68.82635117 _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 0.01611509 -0.03953896 0.69280507 1 C C1 1 0.86853490 0.10543095 0.02548751 1 C C2 1 0.62895019 0.34591293 0.14541617 1 C C3 1 0.17968643 0.79215840 0.35965093 1 C C4 1 0.26708994 -0.01658515 0.14557151 1 C C5 1 0.48036383 0.49258546 0.47987395 1 C C6 1 0.95491834 0.29812021 0.81235424 1 C C7 1 0.50736050 0.74406524 1.02551051 1 C C8 1 1.11850710 1.13131201 0.47969699 1 C C9 1 0.65367937 0.59779079 0.69278379 1 C C10 1 0.81918381 0.43119050 0.35966572 1 C C11 1 0.31537232 0.65929502 0.81227632 1

C-9616-927-21

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.30292000 _cell_length_b 4.79654000 _cell_length_c 7.28216000 _cell_angle_alpha 90.03612000 _cell_angle_beta 74.28858000 _cell_angle_gamma 69.60356000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C16 _cell_volume 103.51627299 _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 0.73802989 0.60792084 0.60701624 1 C C1 1 0.19649826 0.49954952 0.90843995 1 C C2 1 -0.14011814 0.83902100 0.69977666 1 C C3 1 1.07165446 0.26291562 0.82602664 1 C C4 1 0.56884285 0.15542126 0.11381305 1 C C5 1 0.37993146 -0.04120017 0.85638028 1 C C6 1 0.71360805 0.61266493 1.07518761 1 C C7 1 -0.03230407 0.29680005 0.63752675 1 C C8 1 0.71839571 0.51742371 0.27097703 1 C C9 1 0.73683994 -0.29785324 0.41061548 1 C C10 1 0.69227108 0.21688079 0.27471696 1 C C11 1 0.48094359 0.92471085 1.04606754 1 C C12 1 0.25519223 0.72201128 0.77392699 1 C C13 1 0.58896977 0.38254603 0.98433660 1 C C14 1 0.76695264 1.00202107 0.40687764 1 C C15 1 -0.11578082 1.06422665 0.56943468 1

C-192661-288-4

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48414000 _cell_length_b 6.39818000 _cell_length_c 6.88901000 _cell_angle_alpha 98.41194000 _cell_angle_beta 111.13777000 _cell_angle_gamma 78.79717000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C18 _cell_volume 99.83230980 _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 0.91428163 0.74415473 0.20537644 1 C C1 1 0.35069421 0.61519839 0.57562569 1 C C2 1 0.20020599 0.07178044 0.15649769 1 C C3 1 1.04140894 0.81562867 0.86773795 1 C C4 1 1.27249087 0.83919955 0.11050329 1 C C5 1 0.73016003 0.48586891 0.89279159 1 C C6 1 0.39227468 0.15072489 0.38856636 1 C C7 1 0.33164335 0.14768515 0.82494840 1 C C8 1 0.18040014 0.38276045 -0.20972856 1 C C9 1 0.53682258 0.69508604 0.80275321 1 C C10 1 0.82318164 0.02071918 0.75323530 1 C C11 1 -0.04021990 0.50442603 0.13299370 1 C C12 1 0.61875385 0.95176181 0.51360174 1 C C13 1 0.83439540 0.29497835 0.40233511 1 C C14 1 0.57463990 0.38469454 0.18823137 1 C C15 1 -0.08309658 0.47115854 0.57037723 1 C C16 1 0.12443735 0.81155534 0.44871774 1 C C17 1 0.56240362 0.16627896 0.06660575 1

C-13649-661-14

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47427000 _cell_length_b 4.80424000 _cell_length_c 4.80453000 _cell_angle_alpha 118.04414000 _cell_angle_beta 104.92836000 _cell_angle_gamma 104.92863000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 43.63792877 _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 0.32254881 0.81577887 0.18035338 1 C C1 1 0.32271821 0.31580414 0.68037951 1 C C2 1 0.32279212 0.12887308 0.86748066 1 C C3 1 -0.01027261 0.73259330 0.59713959 1 C C4 1 0.98928476 0.04546162 0.28408377 1 C C5 1 0.32283008 0.62885445 0.36745698 1 C C6 1 0.98962326 0.23256334 0.09715516 1 C C7 1 0.98946568 0.54548830 0.78408066 1

C-53848-9695-41

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47537000 _cell_length_b 4.24735000 _cell_length_c 3.72261000 _cell_angle_alpha 64.04108000 _cell_angle_beta 90.02213000 _cell_angle_gamma 90.00402000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 35.18986474 _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 0.15202116 0.66072118 0.27645450 1 C C1 1 0.65192006 0.16167410 0.82195470 1 C C2 1 0.65166908 0.88374416 0.66532940 1 C C3 1 0.65202192 -0.11616548 0.25672758 1 C C4 1 0.15186333 0.66092917 0.86795014 1 C C5 1 0.15195225 0.38306997 0.71092287 1

C-189709-289-7

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.52065000 _cell_length_b 4.64403000 _cell_length_c 6.04921000 _cell_angle_alpha 77.49620000 _cell_angle_beta 57.59462000 _cell_angle_gamma 75.57703000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 57.60144918 _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 0.40242703 -0.11269193 0.33561698 1 C C1 1 0.38298454 0.31175423 0.53514234 1 C C2 1 0.62039967 1.11164690 0.08694981 1 C C3 1 0.60070597 0.53625880 0.28657223 1 C C4 1 0.33411571 0.45196199 1.13596003 1 C C5 1 0.36438588 0.08628319 0.91765602 1 C C6 1 0.49027900 0.57474583 0.86045031 1 C C7 1 0.51372858 0.84922132 0.76147106 1 C C8 1 0.66903714 0.97175390 0.48623211 1 C C9 1 0.63880178 0.33807576 0.70438423 1

C-102887-506-39

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48422000 _cell_length_b 5.22327000 _cell_length_c 3.82333000 _cell_angle_alpha 98.58617000 _cell_angle_beta 71.00574000 _cell_angle_gamma 89.94906000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 46.31860114 _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 0.77621132 0.90361902 0.18972930 1 C C1 1 0.73800765 0.62408141 0.26621712 1 C C2 1 0.01459359 0.12714947 0.71164061 1 C C3 1 0.22791262 0.06838560 0.28354482 1 C C4 1 0.35050372 0.51863139 0.04310709 1 C C5 1 0.52471987 0.68260568 0.69346100 1 C C6 1 0.40242976 0.23193527 0.93403567 1 C C7 1 0.97666407 0.84761776 0.78683908 1

C-107738-4561-55

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43118000 _cell_length_b 6.22018000 _cell_length_c 8.62035000 _cell_angle_alpha 70.16904000 _cell_angle_beta 95.91509000 _cell_angle_gamma 75.48974000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C16 _cell_volume 116.15930882 _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 -0.14063075 0.96327111 0.98099671 1 C C1 1 0.77594766 0.54714744 0.39725345 1 C C2 1 0.20551777 0.70574171 0.73985545 1 C C3 1 0.37200219 0.53883159 0.90596317 1 C C4 1 0.70593081 0.20439653 0.23925251 1 C C5 1 -0.04379269 0.45407910 0.98931228 1 C C6 1 0.52573073 0.29712124 0.64746801 1 C C7 1 0.60969069 0.71319504 0.23080254 1 C C8 1 0.10902715 0.21375686 0.73090007 1 C C9 1 0.45606778 0.95452368 0.48964223 1 C C10 1 0.27542818 1.04751512 0.89758697 1 C C11 1 0.02632935 0.79666332 0.14728810 1 C C12 1 0.35990503 0.46290872 0.48065449 1 C C13 1 1.12278387 0.28746176 0.15577775 1 C C14 1 0.87204671 0.03894477 0.40630022 1 C C15 1 0.62238152 0.78884322 0.65633176 1

C-152563-2721-17

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.44047000 _cell_length_b 4.20101000 _cell_length_c 7.55283000 _cell_angle_alpha 90.46798000 _cell_angle_beta 108.88541000 _cell_angle_gamma 89.94634000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 73.26387313 _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 0.33497499 0.30390499 0.23086865 1 C C1 1 0.00143778 0.92947232 0.89542735 1 C C2 1 0.47449017 0.06872316 0.36959442 1 C C3 1 0.03515165 -0.06210560 0.42964952 1 C C4 1 0.75081602 0.38644966 0.14647703 1 C C5 1 0.17834149 0.70607397 0.57008227 1 C C6 1 0.96658974 0.58313416 0.86190131 1 C C7 1 0.76280664 0.62619794 0.65484885 1 C C8 1 0.54335122 0.43278188 0.93888651 1 C C9 1 0.51031360 1.08685782 0.90479419 1

C-141026-3786-26

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.59340000 _cell_length_b 4.35087000 _cell_length_c 2.49043000 _cell_angle_alpha 73.38241000 _cell_angle_beta 69.69724000 _cell_angle_gamma 84.30417000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 34.99223091 _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 0.06044024 0.17049297 0.04407837 1 C C1 1 0.43049412 0.75247263 0.56854485 1 C C2 1 0.69004064 0.75232253 -0.06061546 1 C C3 1 0.06073237 -0.04185254 0.64952915 1 C C4 1 0.68993512 0.37613589 1.12746209 1 C C5 1 0.43004391 0.37623342 -0.24221391 1

C-152558-909-44

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.30998000 _cell_length_b 3.32815000 _cell_length_c 6.35923000 _cell_angle_alpha 87.31286000 _cell_angle_beta 112.00998000 _cell_angle_gamma 78.92948000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 63.19369325 _cell_formula_units_Z 10 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C C0 1 1.10371574 0.62146497 0.74712855 1 C C1 1 0.72717186 0.29288213 0.38522708 1 C C2 1 0.76341588 1.06785455 0.95402895 1 C C3 1 0.46379003 0.16664327 0.52208151 1 C C4 1 0.43156601 0.39713189 0.95350528 1 C C5 1 0.41172427 0.51629278 0.15982360 1 C C6 1 0.09144938 0.92892960 0.38591330 1 C C7 1 0.08906054 0.84099453 0.16032778 1 C C8 1 0.78101422 0.94613541 0.74768599 1 C C9 1 1.09968809 0.52943757 0.52150846 1

C-106081-7790-65

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.45024000 _cell_length_b 6.37500000 _cell_length_c 9.32349000 _cell_angle_alpha 69.67480000 _cell_angle_beta 100.68991000 _cell_angle_gamma 99.73101000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C20 _cell_volume 133.33035766 _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 0.66857766 0.24794827 0.36294625 1 C C1 1 0.40204780 0.49375477 0.65121210 1 C C2 1 0.30714118 0.57825221 0.34043046 1 C C3 1 0.59968006 0.46986765 0.11781052 1 C C4 1 0.94236452 0.51472289 0.72038284 1 C C5 1 0.97256563 0.92356113 0.32441275 1 C C6 1 0.42512718 0.97515838 0.72392895 1 C C7 1 0.72469592 0.50452801 0.27480293 1 C C8 1 0.88819264 1.05579696 0.65433975 1 C C9 1 0.58640028 -0.14612590 0.89743795 1 C C10 1 0.42465496 0.81670307 0.32814233 1 C C11 1 0.17280001 -0.05699911 -0.05292585 1 C C12 1 0.08602110 0.16505327 0.30434178 1 C C13 1 0.04095387 0.32112592 0.13569016 1 C C14 1 -0.19491335 0.26352090 0.52060883 1 C C15 1 0.31987994 1.13459026 -0.02158058 1 C C16 1 0.34694927 0.41093607 0.51658016 1 C C17 1 -0.02380919 0.50989600 0.88321247 1 C C18 1 0.54386006 0.60191543 0.94151771 1 C C19 1 0.89345415 0.25296141 -0.00677553 1

C-73665-9416-43

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48521000 _cell_length_b 4.08677000 _cell_length_c 5.84449000 _cell_angle_alpha 52.69930000 _cell_angle_beta 102.27442000 _cell_angle_gamma 89.98484000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 45.49822923 _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 0.45257590 0.46174553 0.70755040 1 C C1 1 0.90877970 0.71776150 0.62126053 1 C C2 1 0.12406943 0.82410140 0.05048655 1 C C3 1 0.23603067 0.35482917 0.27775190 1 C C4 1 0.62328935 0.05195643 0.04854153 1 C C5 1 0.73726132 1.12643419 0.28014191 1 C C6 1 0.39312483 0.22171888 0.59193398 1 C C7 1 0.96560240 -0.04121609 0.73616201 1

C-113054-2060-55

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.45264000 _cell_length_b 4.71771000 _cell_length_c 6.98717000 _cell_angle_alpha 71.94434000 _cell_angle_beta 100.14002000 _cell_angle_gamma 74.94707000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 71.27191083 _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 0.69549405 0.79760959 0.75777178 1 C C1 1 0.39179328 0.74177930 0.10023167 1 C C2 1 0.86732780 0.68319722 -0.00799741 1 C C3 1 0.32948332 0.41070696 0.64089498 1 C C4 1 0.87255584 0.98519826 0.30062075 1 C C5 1 0.02888176 0.35510859 0.98388896 1 C C6 1 0.45502564 1.10690911 0.58672196 1 C C7 1 0.85471600 0.47008920 0.74912084 1 C C8 1 0.61747008 0.52330867 0.32832654 1 C C9 1 0.10708744 0.62894405 0.41246382 1 C C10 1 -0.14781397 0.16688959 0.44038583 1 C C11 1 0.26963157 1.04544226 0.15463188 1

C-184082-7687-45

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.45545000 _cell_length_b 4.51438000 _cell_length_c 8.46071000 _cell_angle_alpha 55.48969000 _cell_angle_beta 73.83385000 _cell_angle_gamma 74.92170000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 73.60188112 _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 0.28807223 0.84996879 0.29019915 1 C C1 1 0.29313281 0.18150032 0.12283764 1 C C2 1 0.40649805 0.09439991 0.54095288 1 C C3 1 0.63847136 0.91399840 0.90079858 1 C C4 1 0.86039410 0.27818660 1.00491675 1 C C5 1 0.05563457 1.02174671 -0.06778661 1 C C6 1 0.84187878 0.66052719 0.82564179 1 C C7 1 0.88187164 0.28701066 0.47072818 1 C C8 1 0.81112320 0.65757668 0.36111759 1 C C9 1 0.40612627 0.76119585 0.70755136 1

C-57156-2568-33

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.44254000 _cell_length_b 4.85258000 _cell_length_c 6.55226000 _cell_angle_alpha 67.60810000 _cell_angle_beta 79.30373000 _cell_angle_gamma 59.75594000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 62.03021299 _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 0.61294144 0.49390723 0.79712940 1 C C1 1 0.61461422 1.01728237 0.74744191 1 C C2 1 0.35463333 0.97127567 0.35741483 1 C C3 1 0.20848557 0.22052375 0.14680310 1 C C4 1 -0.08629169 0.85852189 0.46333513 1 C C5 1 0.64991164 0.33265555 0.04087497 1 C C6 1 -0.04165677 0.69353493 0.70663593 1 C C7 1 0.95704255 0.16799501 0.75949731 1

C-56495-4082-24

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47482000 _cell_length_b 3.69433000 _cell_length_c 6.11615000 _cell_angle_alpha 78.06323000 _cell_angle_beta 78.34539000 _cell_angle_gamma 89.99339000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 53.53096326 _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 0.31064177 0.76864743 1.03606069 1 C C1 1 0.65040412 0.92754393 0.35636712 1 C C2 1 0.08008359 0.78711285 0.49806291 1 C C3 1 0.42043579 -0.05332393 0.81894953 1 C C4 1 0.07931472 0.37841810 0.50009263 1 C C5 1 0.98713284 0.02000342 0.68476630 1 C C6 1 0.74369536 0.69551364 0.17023034 1 C C7 1 0.65177761 0.33573336 0.35405468 1

C-189715-4459-20

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.46578000 _cell_length_b 3.67665000 _cell_length_c 10.61843000 _cell_angle_alpha 100.59871000 _cell_angle_beta 83.37983000 _cell_angle_gamma 70.41687000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C14 _cell_volume 87.50679632 _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 0.78804459 0.36423561 0.31545704 1 C C1 1 0.97391244 0.13770754 0.16760828 1 C C2 1 0.16073417 0.73702755 0.19714283 1 C C3 1 0.24107177 0.25390614 0.51176773 1 C C4 1 0.34370687 0.20061835 0.36709552 1 C C5 1 0.79639170 1.09111199 0.56378059 1 C C6 1 1.51950550 0.24108657 0.97196527 1 C C7 1 0.60364654 0.76443896 0.28530711 1 C C8 1 0.98122325 0.69112337 0.59392449 1 C C9 1 0.06259540 0.21684064 0.90758178 1 C C10 1 0.42007769 0.29851389 0.11515863 1 C C11 1 0.61035266 0.31846827 0.71170846 1 C C12 1 0.42419778 0.71912141 0.68177343 1 C C13 1 0.16346954 0.15835452 0.76445813 1

C-102895-3171-53

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.50810000 _cell_length_b 3.94678000 _cell_length_c 4.77663000 _cell_angle_alpha 86.83361000 _cell_angle_beta 98.29670000 _cell_angle_gamma 100.13246000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 46.03724796 _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 0.26429809 0.75147992 0.15550433 1 C C1 1 0.44642967 0.93616315 0.43972138 1 C C2 1 0.69818527 0.26421332 0.91297135 1 C C3 1 0.15229443 0.02278703 0.90835130 1 C C4 1 0.78373503 0.46721305 0.65368104 1 C C5 1 0.63191375 0.30646849 0.40969170 1 C C6 1 0.71797626 0.51093404 0.15059276 1 C C7 1 0.97016791 0.83602042 0.62512964 1

C-53810-7621-18

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48572000 _cell_length_b 4.05633000 _cell_length_c 8.13696000 _cell_angle_alpha 104.42818000 _cell_angle_beta 81.22603000 _cell_angle_gamma 90.01180000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C14 _cell_volume 78.46546135 _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 0.63447465 0.80757542 0.65841164 1 C C1 1 -0.08272333 0.72842445 0.09602397 1 C C2 1 0.13383211 0.04226568 0.66016810 1 C C3 1 0.54530819 0.77564592 0.84168319 1 C C4 1 0.20951581 0.23306106 0.51157059 1 C C5 1 -0.12610207 0.44510732 0.18149042 1 C C6 1 0.37848964 0.91963631 0.17354039 1 C C7 1 0.01793979 0.62951844 0.89796140 1 C C8 1 1.04138864 0.25790297 0.84925137 1 C C9 1 -0.21564711 0.66094340 0.36501519 1 C C10 1 0.70932296 0.46996886 0.51181891 1 C C11 1 0.50256217 0.14387976 0.92685309 1 C C12 1 0.40147906 0.24257142 0.12480535 1 C C13 1 1.28564807 0.89376520 0.36289559 1

C-136237-3205-24

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.42667000 _cell_length_b 4.22604000 _cell_length_c 4.22656000 _cell_angle_alpha 88.02319000 _cell_angle_beta 90.00170000 _cell_angle_gamma 90.00565000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 43.31844141 _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 0.82350814 0.63739589 0.33578823 1 C C1 1 0.82305437 0.69705373 -0.01361814 1 C C2 1 0.32399863 0.13175353 0.42107053 1 C C3 1 0.32348766 0.78227679 0.48087289 1 C C4 1 0.32307909 0.72188597 0.82981927 1 C C5 1 0.82398921 0.28818560 0.39670441 1

C-141029-5572-51

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.46662000 _cell_length_b 3.38306000 _cell_length_c 5.25080000 _cell_angle_alpha 89.17094000 _cell_angle_beta 89.96924000 _cell_angle_gamma 111.30547000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 40.81684163 _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 0.15214045 0.43039095 0.76308619 1 C C1 1 0.59968621 0.31674364 0.16369469 1 C C2 1 0.78571837 0.68900749 0.36306500 1 C C3 1 0.63129262 0.38768659 0.88857295 1 C C4 1 1.19520640 0.50816552 0.48874881 1 C C5 1 0.00996834 0.13678981 0.28834717 1

C-126155-7469-51

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.81640000 _cell_length_b 4.13306000 _cell_length_c 4.82323000 _cell_angle_alpha 113.81572000 _cell_angle_beta 83.94108000 _cell_angle_gamma 120.45061000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 43.92772639 _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 -0.02309653 0.04314178 0.36576820 1 C C1 1 0.35783009 0.42456274 0.36596400 1 C C2 1 1.00994240 0.08041462 0.67582819 1 C C3 1 0.57053000 0.63884677 0.17596323 1 C C4 1 0.62950329 0.69897779 0.67586852 1 C C5 1 0.41612905 0.48452011 0.86573676 1

C-145315-3954-46

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43177000 _cell_length_b 4.14252000 _cell_length_c 6.09794000 _cell_angle_alpha 110.48385000 _cell_angle_beta 89.77716000 _cell_angle_gamma 90.16435000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 57.54396528 _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 0.43652741 0.09054381 0.80332961 1 C C1 1 0.93667233 -0.07690218 0.71948983 1 C C2 1 0.43656129 0.09109087 0.30258549 1 C C3 1 0.43654106 0.42243322 -0.02936536 1 C C4 1 0.93668834 0.92312805 0.21933533 1 C C5 1 0.93665955 0.59060974 0.05290949 1 C C6 1 -0.06329267 0.59132135 0.55212215 1 C C7 1 0.43659518 0.42334753 0.46947145 1

C-193956-5355-38

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47347000 _cell_length_b 4.47046000 _cell_length_c 4.24744000 _cell_angle_alpha 68.61904000 _cell_angle_beta 90.00081000 _cell_angle_gamma 56.38513000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 35.16527311 _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 0.03406978 0.79625526 0.75407468 1 C C1 1 0.14524663 0.18527797 0.97673611 1 C C2 1 0.59941131 0.23108328 0.47615306 1 C C3 1 -0.01175325 0.34214933 0.25472221 1 C C4 1 0.55358828 0.77697735 -0.02319941 1 C C5 1 0.44241143 0.38795463 0.75413916 1

C-40091-1213-50

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48979000 _cell_length_b 5.82637000 _cell_length_c 8.86026000 _cell_angle_alpha 129.27312000 _cell_angle_beta 114.95267000 _cell_angle_gamma 77.55843000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C14 _cell_volume 89.96858906 _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 0.65524705 0.69161555 0.26094164 1 C C1 1 0.89841867 0.54649349 0.37532942 1 C C2 1 0.02907918 0.06158930 0.63115651 1 C C3 1 0.41150503 0.34943255 0.31746358 1 C C4 1 0.11945571 0.80218399 0.60634037 1 C C5 1 0.88788109 0.53023332 0.69495434 1 C C6 1 0.76448069 1.01540696 0.44008755 1 C C7 1 0.19629608 0.09339234 0.08671645 1 C C8 1 0.13241960 0.38569710 0.80974316 1 C C9 1 0.66975966 0.27451912 0.46430873 1 C C10 1 0.37634890 0.72727857 0.75294750 1 C C11 1 0.77645110 0.46852277 -0.06670128 1 C C12 1 0.59772097 -0.01672319 0.98391619 1 C C13 1 1.01221328 0.60926074 0.13759853 1

C-92158-6662-43

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48247000 _cell_length_b 3.74929000 _cell_length_c 3.84186000 _cell_angle_alpha 90.03926000 _cell_angle_beta 90.02491000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 35.75809997 _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 0.79544480 0.64518882 0.00522625 1 C C1 1 0.29547213 0.40972775 1.00497830 1 C C2 1 0.79542217 0.91305952 0.71086393 1 C C3 1 0.29546153 0.40939070 0.41579995 1 C C4 1 0.29546473 0.14160709 0.71062832 1 C C5 1 0.79543493 0.64495382 0.41604515 1

C-113034-7981-59

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48311000 _cell_length_b 5.20378000 _cell_length_c 7.85424000 _cell_angle_alpha 90.07301000 _cell_angle_beta 98.98550000 _cell_angle_gamma 76.13345000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C16 _cell_volume 97.25288915 _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 0.14406945 0.52841866 0.62329610 1 C C1 1 0.37969616 0.71643235 0.28031031 1 C C2 1 0.00177990 0.26899493 0.08072584 1 C C3 1 0.39107194 0.84952725 0.44046386 1 C C4 1 0.29162142 0.43107822 0.81737227 1 C C5 1 0.54601864 0.27645649 0.16919050 1 C C6 1 0.56241572 0.40857307 0.34015184 1 C C7 1 0.46376857 0.96125071 0.69102286 1 C C8 1 0.31005453 0.08390011 0.51366360 1 C C9 1 0.19637036 0.72370481 0.91453130 1 C C10 1 0.14492071 0.35624609 0.45453975 1 C C11 1 0.74186951 0.73103593 0.01490636 1 C C12 1 0.80932127 0.75957657 0.18320748 1 C C13 1 0.00517016 -0.01338170 0.79792591 1 C C14 1 0.90286109 0.27205593 0.88208828 1 C C15 1 0.55120326 0.69568059 0.60400516 1

C-176648-5645-29

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.68789000 _cell_length_b 2.48148000 _cell_length_c 4.21857000 _cell_angle_alpha 89.99379000 _cell_angle_beta 75.06745000 _cell_angle_gamma 70.36388000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 34.97391060 _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 0.19793983 0.72374214 0.52697418 1 C C1 1 1.10937195 0.27115164 0.03134145 1 C C2 1 0.35531351 0.14504735 0.65729021 1 C C3 1 0.26575197 0.69293074 0.16215332 1 C C4 1 0.71178316 0.46824661 -0.04417328 1 C C5 1 0.75196318 0.94790182 0.73367912 1

C-152577-7771-23

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48158000 _cell_length_b 3.68806000 _cell_length_c 4.21880000 _cell_angle_alpha 104.99036000 _cell_angle_beta 89.92169000 _cell_angle_gamma 109.64286000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 34.97115092 _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 0.48458145 0.74371499 0.31073641 1 C C1 1 0.94354571 0.65452581 0.80621256 1 C C2 1 0.52208997 0.81163655 0.67576558 1 C C3 1 0.74359593 0.25713091 0.88209068 1 C C4 1 1.06307772 0.90075375 0.18024672 1 C C5 1 0.26407152 0.29822039 0.10423085 1

C-57158-3314-24

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.52470000 _cell_length_b 4.22758000 _cell_length_c 4.81065000 _cell_angle_alpha 84.51203000 _cell_angle_beta 78.79447000 _cell_angle_gamma 72.13114000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 47.90170894 _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 0.01139494 0.22480083 0.27431944 1 C C1 1 0.53678074 0.71716931 0.02548772 1 C C2 1 0.55546125 0.94077174 0.77015380 1 C C3 1 -0.03858104 0.18036125 0.77415913 1 C C4 1 -0.09869548 0.39510044 0.51910626 1 C C5 1 0.27226395 0.86478747 0.30573008 1 C C6 1 0.74663084 0.75728342 0.49066008 1 C C7 1 0.82684860 0.37809723 1.02732179 1

C-142767-8046-16

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47352000 _cell_length_b 3.28807000 _cell_length_c 6.91826000 _cell_angle_alpha 70.08418000 _cell_angle_beta 100.27336000 _cell_angle_gamma 67.85157000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 45.85726354 _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 -0.03274637 1.24957698 0.34899825 1 C C1 1 0.60719149 0.47114114 0.84916455 1 C C2 1 0.60757186 0.79037613 0.16875638 1 C C3 1 0.96795406 -0.07012557 1.02960381 1 C C4 1 0.96779593 0.42977815 0.52960480 1 C C5 1 0.60701522 0.97101588 0.34913818 1 C C6 1 0.96743295 0.74969019 0.84902656 1 C C7 1 0.60744835 0.29041929 0.66877387 1

C-170882-2973-19

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48824000 _cell_length_b 3.51675000 _cell_length_c 4.97508000 _cell_angle_alpha 89.99727000 _cell_angle_beta 90.01111000 _cell_angle_gamma 89.99080000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 43.53452576 _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 0.50202536 0.21514043 0.39032872 1 C C1 1 0.50203219 0.46579415 0.64037998 1 C C2 1 1.00200216 -0.03416330 0.89040266 1 C C3 1 0.50199917 0.46586343 0.14038184 1 C C4 1 1.00197536 0.71513620 0.14035159 1 C C5 1 1.00202041 -0.03417960 0.39036058 1 C C6 1 0.50200667 1.21515667 0.89037290 1 C C7 1 0.00202279 0.71517112 0.64035233 1

C-73631-2702-9

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48440000 _cell_length_b 4.08481000 _cell_length_c 4.68042000 _cell_angle_alpha 96.65553000 _cell_angle_beta 105.42127000 _cell_angle_gamma 90.00001000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 45.45608536 _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 0.41126583 0.55432126 1.17975176 1 C C1 1 0.58225077 0.48527279 0.52033984 1 C C2 1 0.12541926 0.31622050 0.60653244 1 C C3 1 0.79630728 1.02199861 0.94957784 1 C C4 1 0.06642811 0.96056912 0.49132144 1 C C5 1 0.91002940 0.77990296 0.17769866 1 C C6 1 0.29537124 0.24783855 -0.05277815 1 C C7 1 0.63891041 0.84095452 0.63586477 1

C-73626-2668-44

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43123000 _cell_length_b 3.15776000 _cell_length_c 8.02968000 _cell_angle_alpha 92.28256000 _cell_angle_beta 108.61252000 _cell_angle_gamma 92.70032000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 58.25867011 _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 1.01298976 0.46628077 0.11137501 1 C C1 1 0.51285614 0.96591059 0.61129734 1 C C2 1 0.26289183 0.71609645 0.86134095 1 C C3 1 0.42861249 0.54722619 0.02750793 1 C C4 1 0.17853520 0.29708148 0.27746993 1 C C5 1 -0.07154109 0.04676101 0.52740593 1 C C6 1 0.76288827 0.21606826 0.36132332 1 C C7 1 0.67845060 0.79683824 0.77742439 1

C-34643-7107-2

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.52334000 _cell_length_b 4.20528000 _cell_length_c 4.98653000 _cell_angle_alpha 82.59786000 _cell_angle_beta 71.36573000 _cell_angle_gamma 72.96108000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 47.90289217 _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 0.21478640 0.24771110 0.10321867 1 C C1 1 0.13621381 0.82492507 0.81939705 1 C C2 1 0.31542801 0.46254625 0.84782903 1 C C3 1 0.84996254 0.78495338 0.35469401 1 C C4 1 0.86342096 0.00871503 0.09905904 1 C C5 1 0.89881015 0.44525673 0.35647579 1 C C6 1 0.68832518 0.93288636 0.63446897 1 C C7 1 0.62126435 0.29250117 0.60341813 1

C-72740-7131-10

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.31859000 _cell_length_b 3.51776000 _cell_length_c 3.51632000 _cell_angle_alpha 59.99708000 _cell_angle_beta 90.00322000 _cell_angle_gamma 89.99871000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 35.54889029 _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 -0.04754213 0.34499117 0.68221541 1 C C1 1 0.61784410 0.34505785 -0.01367881 1 C C2 1 0.45248505 0.80870232 0.75461604 1 C C3 1 0.78475352 0.11308754 0.45054200 1 C C4 1 0.11787115 0.80847283 0.45033027 1 C C5 1 0.28479350 0.04041760 0.98638970 1

C-141041-1809-50

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48123000 _cell_length_b 3.68965000 _cell_length_c 4.21851000 _cell_angle_alpha 104.76689000 _cell_angle_beta 89.95127000 _cell_angle_gamma 109.64775000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 35.01705214 _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 0.16254714 0.88529916 0.65567626 1 C C1 1 -0.05801847 0.44015247 0.44940686 1 C C2 1 0.62157883 0.79996222 0.15182433 1 C C3 1 1.20039572 0.95709226 0.02107756 1 C C4 1 0.74075266 0.04175070 0.52453089 1 C C5 1 0.42286723 0.40234199 0.22746571 1

C-9646-232-2

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.50416000 _cell_length_b 4.25063000 _cell_length_c 4.80966000 _cell_angle_alpha 116.24784000 _cell_angle_beta 90.01143000 _cell_angle_gamma 89.97676000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 45.91648309 _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 0.53626329 0.07103436 0.72470975 1 C C1 1 0.53669085 0.70389618 0.72464005 1 C C2 1 1.03640843 0.31196912 0.20778738 1 C C3 1 1.03668055 0.60520856 0.52735966 1 C C4 1 0.53639306 0.73032643 0.04451928 1 C C5 1 0.03625066 -0.05413646 0.20776868 1 C C6 1 0.03625180 -0.02760916 0.52751969 1 C C7 1 0.53624716 0.36418966 0.04449630 1

C-157679-4918-33

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.50945000 _cell_length_b 5.32794000 _cell_length_c 6.14003000 _cell_angle_alpha 96.95555000 _cell_angle_beta 89.68203000 _cell_angle_gamma 98.91242000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C14 _cell_volume 80.49806581 _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 0.85389831 0.05194360 0.73907403 1 C C1 1 0.71246187 0.54159283 0.88734757 1 C C2 1 0.73122726 0.60202651 0.37480704 1 C C3 1 0.36080266 0.92418090 1.04450174 1 C C4 1 0.37360341 -0.01402671 0.29837435 1 C C5 1 0.80461568 0.37110248 0.49570659 1 C C6 1 0.92665003 0.16016216 0.33154068 1 C C7 1 0.28867707 0.76466667 0.43252050 1 C C8 1 0.26558433 0.70068016 0.86734230 1 C C9 1 -0.09085222 0.05983537 0.97985217 1 C C10 1 0.30639970 0.88160943 0.67394322 1 C C11 1 0.78201310 0.32469708 0.70158208 1 C C12 1 1.03682151 0.29461112 0.12978669 1 C C13 1 0.62000880 0.45594240 0.12481165 1

C-170360-9481-6

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47379000 _cell_length_b 4.23645000 _cell_length_c 5.46027000 _cell_angle_alpha 90.02809000 _cell_angle_beta 89.99173000 _cell_angle_gamma 90.00289000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 57.22410062 _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 0.80032271 0.94590580 0.02125705 1 C C1 1 0.30034925 0.10334619 0.12610418 1 C C2 1 0.80043821 0.94661608 0.49816785 1 C C3 1 0.30042089 0.43492509 1.02003554 1 C C4 1 0.80024063 0.08373066 0.75973161 1 C C5 1 0.30039523 0.10387766 0.39333856 1 C C6 1 0.80045216 0.60696768 0.41387238 1 C C7 1 0.30049181 0.43550338 0.49997273 1 C C8 1 0.80041030 0.60641712 0.10633105 1 C C9 1 0.30025200 0.30498994 -0.24008123 1

C-56466-8042-35

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.39962000 _cell_length_b 3.39807000 _cell_length_c 4.78649000 _cell_angle_alpha 57.38723000 _cell_angle_beta 102.61549000 _cell_angle_gamma 93.86437000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 45.36643100 _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 0.16231582 0.82642723 0.02384513 1 C C1 1 0.80577374 0.47300400 1.02058037 1 C C2 1 0.94219023 0.30023565 0.81039149 1 C C3 1 0.75095007 1.07288302 0.36506058 1 C C4 1 0.13386413 0.72624694 0.57516556 1 C C5 1 0.39440885 0.71908271 0.36186532 1 C C6 1 0.42278233 0.81936058 0.81052454 1 C C7 1 0.61463185 0.24537467 0.57541121 1

C-184056-7379-36

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.46612000 _cell_length_b 3.64858000 _cell_length_c 5.68502000 _cell_angle_alpha 97.40861000 _cell_angle_beta 86.10209000 _cell_angle_gamma 121.56505000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 60.74658170 _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 0.32253225 0.66772193 0.58545643 1 C C1 1 0.60909177 0.91588632 0.38639645 1 C C2 1 0.84281904 1.07143519 0.99111747 1 C C3 1 0.32445092 1.06456363 0.28493244 1 C C4 1 0.32437106 0.27344583 0.88632940 1 C C5 1 0.61099136 0.31200923 0.08581988 1 C C6 1 0.84358571 0.78426474 0.18015442 1 C C7 1 0.60880077 0.70535771 0.78498188 1 C C8 1 0.09098608 0.90846134 0.68039785 1 C C9 1 1.09028453 0.19586589 0.49120108 1

C-57113-4466-13

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43187000 _cell_length_b 4.20511000 _cell_length_c 6.63838000 _cell_angle_alpha 113.78018000 _cell_angle_beta 109.90915000 _cell_angle_gamma 89.94274000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 57.67187284 _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 0.37514803 1.16757418 0.61777773 1 C C1 1 0.44866349 0.00956036 0.11848576 1 C C2 1 0.45030006 0.67742618 0.11982920 1 C C3 1 0.37351146 0.49970836 0.61643428 1 C C4 1 0.95030006 0.17742618 1.11982920 1 C C5 1 -0.05133651 0.50956036 0.11848576 1 C C6 1 0.87514803 0.66757418 0.61777773 1 C C7 1 -0.12648854 0.99970836 0.61643428 1

C-13915-4927-46

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.32124000 _cell_length_b 4.36792000 _cell_length_c 3.89441000 _cell_angle_alpha 109.01578000 _cell_angle_beta 83.45261000 _cell_angle_gamma 125.39895000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 43.33372884 _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 0.37520057 0.79074635 0.55432388 1 C C1 1 0.97034771 0.57863191 0.74524345 1 C C2 1 0.75336993 0.17223303 0.55190459 1 C C3 1 0.40380552 0.51846470 0.24185411 1 C C4 1 0.80737560 0.73043727 0.04978176 1 C C5 1 0.02540807 0.13712503 0.24365990 1

C-148256-2422-38

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.50518000 _cell_length_b 4.80618000 _cell_length_c 4.24986000 _cell_angle_alpha 63.83586000 _cell_angle_beta 89.89168000 _cell_angle_gamma 89.94018000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 45.92656507 _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 0.26630354 0.78261927 -0.15467251 1 C C1 1 0.76560714 0.58576246 0.31077177 1 C C2 1 0.26599267 0.10272408 0.18572989 1 C C3 1 0.76597897 0.26627235 0.60392798 1 C C4 1 0.26623905 0.10249888 0.55200086 1 C C5 1 0.26548812 0.78240484 0.21243792 1 C C6 1 0.76637724 0.58595027 0.94359266 1 C C7 1 0.76623118 0.26601416 0.97009432 1

C-96717-1637-38

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.44917000 _cell_length_b 4.53113000 _cell_length_c 4.60265000 _cell_angle_alpha 93.15454000 _cell_angle_beta 122.08982000 _cell_angle_gamma 74.34779000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 41.42453590 _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 0.94720364 1.03733145 0.97995609 1 C C1 1 0.45539740 0.16850651 0.05260186 1 C C2 1 -0.03871710 0.73448030 0.84243452 1 C C3 1 1.09704091 0.52933851 0.37536510 1 C C4 1 0.44028252 0.47170780 0.18971326 1 C C5 1 0.30406743 0.67710413 0.65648707 1

C-126145-2991-21

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.44486000 _cell_length_b 6.62841000 _cell_length_c 6.10347000 _cell_angle_alpha 100.89906000 _cell_angle_beta 101.52286000 _cell_angle_gamma 79.38445000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C14 _cell_volume 94.05945238 _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 0.60144152 0.74065471 0.67968453 1 C C1 1 0.66739507 0.23814078 0.30708365 1 C C2 1 0.11604490 0.22383226 0.18999922 1 C C3 1 0.36627438 0.57868205 1.04587649 1 C C4 1 0.26251282 0.40035800 0.65787940 1 C C5 1 0.93997847 0.09512359 0.71271840 1 C C6 1 -0.13842186 0.66605908 0.12335307 1 C C7 1 0.77379534 0.28236915 0.56166825 1 C C8 1 -0.02239871 0.24462231 0.94240590 1 C C9 1 0.47284462 0.96768456 0.65293644 1 C C10 1 0.39129466 0.88461026 0.40798496 1 C C11 1 -0.13134690 0.82799342 0.30337192 1 C C12 1 1.15259952 0.63472902 0.67744794 1 C C13 1 0.39698955 0.37163633 0.90701902 1

C-22131-5246-49

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.77503000 _cell_length_b 4.45200000 _cell_length_c 8.69443000 _cell_angle_alpha 94.23496000 _cell_angle_beta 90.99147000 _cell_angle_gamma 90.66874000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C22 _cell_volume 145.68928383 _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 0.63512787 0.93377853 0.07389346 1 C C1 1 0.26741692 0.48897902 0.36194194 1 C C2 1 0.54236942 0.33699449 0.60835172 1 C C3 1 0.56858683 0.32171584 0.43449612 1 C C4 1 -0.07283287 0.64815633 0.57825937 1 C C5 1 0.28740247 0.37594902 0.19854160 1 C C6 1 0.87698646 0.74417629 0.14470089 1 C C7 1 0.27128548 0.84019648 0.39753712 1 C C8 1 0.29803616 0.15278664 0.85547309 1 C C9 1 -0.11810678 0.52858615 0.41391807 1 C C10 1 0.88448749 0.50541488 -0.17446947 1 C C11 1 0.08876000 0.50637280 0.08632360 1 C C12 1 0.48565944 0.12235663 0.18835914 1 C C13 1 0.57344137 0.02461102 0.34346970 1 C C14 1 0.52521228 0.94584217 0.91629071 1 C C15 1 0.64337163 0.72713512 0.81099432 1 C C16 1 0.55040035 0.68666652 0.64409182 1 C C17 1 -0.07379864 0.36246531 0.66992290 1 C C18 1 0.24260989 -0.14446260 0.58003086 1 C C19 1 0.24287196 0.15859867 0.67635409 1 C C20 1 1.10175564 0.38735985 0.93234831 1 C C21 1 0.88596964 0.81475635 0.32135142 1

C-136365-401-67

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.50213000 _cell_length_b 5.14669000 _cell_length_c 8.72071000 _cell_angle_alpha 109.12765000 _cell_angle_beta 91.46303000 _cell_angle_gamma 89.31666000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C18 _cell_volume 106.06711047 _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 -0.10576567 0.91622932 0.55834384 1 C C1 1 0.40492875 0.58882234 0.66006355 1 C C2 1 -0.10488747 0.23355230 0.43867798 1 C C3 1 -0.12312746 0.92465767 0.37069715 1 C C4 1 0.92010639 0.32507313 0.29979527 1 C C5 1 0.93872782 0.67693409 0.92195930 1 C C6 1 0.41015834 0.56805135 0.14183515 1 C C7 1 0.91849915 0.51238224 0.03815944 1 C C8 1 0.40163011 0.08955036 0.62740358 1 C C9 1 0.43221836 0.55244116 0.82544999 1 C C10 1 0.39850238 0.29762763 0.53947811 1 C C11 1 0.36461831 0.86147806 0.26101654 1 C C12 1 0.93936076 0.21006598 0.91140110 1 C C13 1 -0.10068975 0.70466060 0.62740938 1 C C14 1 0.43173840 0.23700565 0.81137553 1 C C15 1 0.41764486 0.37421247 0.23423578 1 C C16 1 0.19549812 0.07773630 0.16289120 1 C C17 1 0.99835088 0.98684043 0.99677270 1

C-72732-3061-49

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48111000 _cell_length_b 3.68784000 _cell_length_c 4.84161000 _cell_angle_alpha 57.42411000 _cell_angle_beta 104.79961000 _cell_angle_gamma 109.63586000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 35.00485963 _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 0.41824577 0.55888463 1.01519900 1 C C1 1 0.21779283 0.08542923 0.09062185 1 C C2 1 0.53980297 0.42928453 0.38836976 1 C C3 1 -0.03867100 0.14174430 0.51914288 1 C C4 1 0.99638137 0.84660502 -0.11586046 1 C C5 1 0.73696286 0.90288810 0.31221057 1

C-28240-2315-21

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.54307000 _cell_length_b 3.55142000 _cell_length_c 6.27677000 _cell_angle_alpha 81.39198000 _cell_angle_beta 66.28282000 _cell_angle_gamma 44.28162000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 35.37836939 _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 0.67110856 0.90168427 0.97939299 1 C C1 1 -0.14399331 0.67207701 0.52029428 1 C C2 1 0.38542528 0.33058179 0.83620189 1 C C3 1 0.59488378 0.59154060 0.35947906 1 C C4 1 1.12395714 0.25010403 0.67553690 1 C C5 1 0.30933396 0.02053290 0.21653088 1

C-90804-2418-13

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.46986000 _cell_length_b 4.32196000 _cell_length_c 6.88128000 _cell_angle_alpha 98.38224000 _cell_angle_beta 81.20458000 _cell_angle_gamma 75.23569000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 68.87033464 _cell_formula_units_Z 12 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C C0 1 1.10956546 0.59862636 0.30757756 1 C C1 1 0.36438722 0.90648531 0.64352103 1 C C2 1 -0.01740724 0.06033293 0.02354023 1 C C3 1 0.21924314 0.81142903 0.83612337 1 C C4 1 0.71833921 0.19240563 0.45882781 1 C C5 1 1.24304357 0.25281679 0.34365474 1 C C6 1 0.62310607 0.65490211 0.18630917 1 C C7 1 -0.06585410 0.84648849 0.50106918 1 C C8 1 0.32011058 0.47176487 0.86312151 1 C C9 1 0.40223501 0.25602501 0.67253870 1 C C10 1 0.45570459 0.00678619 0.14667590 1 C C11 1 0.81419450 0.40968989 0.98841939 1

C-136245-2409-8

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.51397000 _cell_length_b 3.83815000 _cell_length_c 6.27266000 _cell_angle_alpha 73.00406000 _cell_angle_beta 82.92001000 _cell_angle_gamma 82.79732000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 57.18497109 _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 -0.08943757 0.55787318 0.10347864 1 C C1 1 0.66547839 0.17308461 0.93501605 1 C C2 1 0.14447420 1.06345825 0.50531465 1 C C3 1 0.70326575 0.65420984 0.31052060 1 C C4 1 1.16666840 0.90138231 0.30323096 1 C C5 1 -0.12428669 0.81483302 0.91220072 1 C C6 1 0.08352116 0.71851071 0.70547294 1 C C7 1 0.11927205 0.19909836 0.08037819 1 C C8 1 0.64178703 0.30969766 0.51052430 1 C C9 1 0.62009298 0.47113016 0.71251225 1

C-136206-8828-49

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.58364000 _cell_length_b 4.93101000 _cell_length_c 4.78834000 _cell_angle_alpha 121.02601000 _cell_angle_beta 96.13223000 _cell_angle_gamma 89.96479000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 71.94682946 _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 0.48397422 0.73233278 0.25561177 1 C C1 1 0.36849628 0.38580919 0.04775360 1 C C2 1 0.26010120 0.22540160 0.72725960 1 C C3 1 0.85837427 0.69726120 0.39901135 1 C C4 1 0.45487499 0.89830432 0.07393022 1 C C5 1 0.23184104 0.87730364 0.54570676 1 C C6 1 0.48411510 0.24643853 0.25569530 1 C C7 1 0.85810256 0.42587327 0.40014330 1 C C8 1 0.34712506 0.73803882 0.75348780 1 C C9 1 0.23162350 0.39161885 0.54542501 1

C-184064-8186-3

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.42716000 _cell_length_b 5.89620000 _cell_length_c 6.39331000 _cell_angle_alpha 53.09664000 _cell_angle_beta 79.45128000 _cell_angle_gamma 65.59967000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 66.36302473 _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 0.27987481 0.71291256 0.21977655 1 C C1 1 0.21289888 0.47910911 0.79708869 1 C C2 1 0.98629918 0.64882100 0.91741507 1 C C3 1 0.40605332 0.05560733 0.28259255 1 C C4 1 0.72051609 0.99867627 0.74266149 1 C C5 1 0.82543821 0.38658065 0.75431345 1 C C6 1 0.77234870 0.19405222 0.27286572 1 C C7 1 0.66699399 0.80573578 0.26213112 1 C C8 1 0.08636833 0.13725135 0.73309145 1 C C9 1 0.50546858 0.54372403 0.09913280 1

C-177266-9827-40

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.26114000 _cell_length_b 3.39686000 _cell_length_c 4.68100000 _cell_angle_alpha 89.90098000 _cell_angle_beta 69.33790000 _cell_angle_gamma 89.90440000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 48.51891253 _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 0.35272199 0.55929896 0.10077316 1 C C1 1 0.88869766 0.59971099 0.27891696 1 C C2 1 1.04510595 0.88724642 0.76787768 1 C C3 1 0.19631237 0.27051220 0.61163992 1 C C4 1 0.85271857 0.59947463 0.60066402 1 C C5 1 -0.30436823 0.88790036 0.11148619 1 C C6 1 0.54565008 0.27086794 0.26807418 1 C C7 1 0.38867271 0.55840331 0.77905429 1

C-113043-1590-20

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.15866000 _cell_length_b 4.23591000 _cell_length_c 3.83305000 _cell_angle_alpha 91.08305000 _cell_angle_beta 71.35247000 _cell_angle_gamma 67.69021000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 58.42536790 _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 0.44157516 0.91773038 0.27570579 1 C C1 1 0.93607559 0.39518760 0.30422871 1 C C2 1 0.80775129 0.68587527 1.14307922 1 C C3 1 0.31298312 0.20969580 0.11687428 1 C C4 1 0.12455025 0.68026985 0.83082504 1 C C5 1 0.12495803 -0.07730410 0.58730345 1 C C6 1 0.80833475 0.23344666 0.59063976 1 C C7 1 0.44076462 0.36915814 0.82790595 1

C-28232-5757-15

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48127000 _cell_length_b 3.68893000 _cell_length_c 4.21785000 _cell_angle_alpha 75.23910000 _cell_angle_beta 89.98070000 _cell_angle_gamma 70.35817000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 35.00593339 _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 0.07924030 0.03428436 0.14913858 1 C C1 1 0.20157628 0.79206255 0.52190084 1 C C2 1 0.62323376 0.94863183 0.65286645 1 C C3 1 0.88014509 0.43211940 0.22477396 1 C C4 1 0.65758708 0.87721313 1.01828855 1 C C5 1 0.39903538 0.39410513 0.44667111 1

C-92128-7037-6

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.26469000 _cell_length_b 3.63245000 _cell_length_c 3.27651000 _cell_angle_alpha 75.42942000 _cell_angle_beta 80.84311000 _cell_angle_gamma 75.50953000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 36.21728758 _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 -0.00650971 0.39283721 0.69784666 1 C C1 1 0.20679462 0.62988627 0.90970536 1 C C2 1 0.84497840 0.62958262 0.27158124 1 C C3 1 0.26262258 1.01156770 0.64427725 1 C C4 1 0.63333432 0.39259341 0.05811394 1 C C5 1 0.57913519 0.01123140 0.32683745 1

C-176650-8554-46

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.46152000 _cell_length_b 3.35609000 _cell_length_c 4.48837000 _cell_angle_alpha 111.93328000 _cell_angle_beta 84.64098000 _cell_angle_gamma 104.46470000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 33.30474887 _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 0.19068530 0.31309185 0.64325810 1 C C1 1 0.69046358 0.97430199 0.96573329 1 C C2 1 0.60938836 0.03951499 0.64315409 1 C C3 1 0.10918574 0.70089596 -0.03422450 1 C C4 1 0.39615527 0.55932486 0.40944641 1 C C5 1 0.89604715 0.45404786 0.19881910 1

C-157699-5650-20

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48015000 _cell_length_b 5.62730000 _cell_length_c 4.24251000 _cell_angle_alpha 97.81884000 _cell_angle_beta 89.99259000 _cell_angle_gamma 102.75190000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 57.18606856 _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 0.12783733 0.69900613 0.58503118 1 C C1 1 0.82218063 0.08981890 0.82497147 1 C C2 1 0.49693295 0.43815108 0.18777463 1 C C3 1 0.62965640 0.70180147 1.09715669 1 C C4 1 0.36626611 0.17660553 1.01199890 1 C C5 1 0.18190062 0.80447176 0.27378018 1 C C6 1 -0.00372001 0.43683585 0.40849621 1 C C7 1 0.31221975 0.07022954 0.32240513 1 C C8 1 0.67232789 0.78743172 0.77159092 1 C C9 1 -0.13519597 1.17360752 0.49926899 1

C-142779-5330-40

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.42534000 _cell_length_b 4.15715000 _cell_length_c 6.16972000 _cell_angle_alpha 109.54027000 _cell_angle_beta 101.49358000 _cell_angle_gamma 89.91397000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 57.30486944 _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 0.98418418 1.04265197 0.90310912 1 C C1 1 0.44746644 0.49967203 0.82581911 1 C C2 1 0.42454317 0.12770135 0.78349543 1 C C3 1 0.65725731 0.42648895 0.24893174 1 C C4 1 1.10982078 0.27999465 0.15146029 1 C C5 1 0.29887802 0.88783277 0.53566629 1 C C6 1 -0.03792459 0.67031828 -0.14192096 1 C C7 1 0.75104089 0.74149891 0.43839597 1

C-41304-5896-38

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.27535000 _cell_length_b 3.26558000 _cell_length_c 3.63513000 _cell_angle_alpha 104.54158000 _cell_angle_beta 104.61536000 _cell_angle_gamma 80.81392000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 36.22476035 _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 0.48419050 0.21980694 0.74960261 1 C C1 1 0.21827423 0.27559210 0.36799796 1 C C2 1 0.85664335 0.63727377 0.36721169 1 C C3 1 0.07054069 0.84850994 0.13098465 1 C C4 1 0.43088975 0.48669694 0.13146294 1 C C5 1 0.80251467 0.90396551 0.74918585 1

C-76024-6052-37

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43131000 _cell_length_b 4.67002000 _cell_length_c 10.16285000 _cell_angle_alpha 65.12662000 _cell_angle_beta 90.40570000 _cell_angle_gamma 120.40782000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 87.10805247 _cell_formula_units_Z 12 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C C0 1 1.13639773 0.88902738 0.84339192 1 C C1 1 0.91207977 0.66606444 0.62135583 1 C C2 1 0.24758293 0.50029775 0.45428494 1 C C3 1 0.13830069 0.39055459 0.34295985 1 C C4 1 0.57940880 0.83222331 0.78806838 1 C C5 1 0.80641970 1.05886618 0.00914142 1 C C6 1 -0.08172287 0.17115057 0.11987560 1 C C7 1 0.47491265 0.22760118 0.17518465 1 C C8 1 0.58239377 0.33466567 0.28738665 1 C C9 1 0.80401471 0.55682045 0.50972978 1 C C10 1 0.24857845 1.00100574 0.95406425 1 C C11 1 0.46968697 0.72343973 0.67637233 1

C-76050-9799-32

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47803000 _cell_length_b 4.28674000 _cell_length_c 6.31223000 _cell_angle_alpha 76.92423000 _cell_angle_beta 89.99551000 _cell_angle_gamma 89.98819000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 65.31417533 _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 0.79433795 0.19796974 0.53717634 1 C C1 1 0.79433795 0.11567454 0.78427243 1 C C2 1 0.79433795 0.89291658 0.45345287 1 C C3 1 0.29433795 0.47765041 0.20238070 1 C C4 1 0.29433795 0.61567454 0.78427243 1 C C5 1 0.29433795 0.39291658 0.45345287 1 C C6 1 0.79433795 0.33921892 0.11804733 1 C C7 1 0.29433795 -0.07821138 0.86723104 1 C C8 1 0.79433795 0.42178862 0.86723104 1 C C9 1 0.29433795 0.83921892 0.11804733 1 C C10 1 0.79433795 0.97765041 0.20238070 1 C C11 1 0.29433795 0.69796974 0.53717634 1

C-184076-5045-27

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.87113000 _cell_length_b 4.28791000 _cell_length_c 6.32905000 _cell_angle_alpha 70.75938000 _cell_angle_beta 97.66010000 _cell_angle_gamma 103.28994000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C14 _cell_volume 96.34232574 _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 0.81013584 0.81158471 0.49306032 1 C C1 1 0.65180983 0.17437776 0.68955400 1 C C2 1 0.49863864 0.28007089 0.07723160 1 C C3 1 0.72608014 0.01218691 0.08927590 1 C C4 1 0.60514822 0.57430963 0.87535455 1 C C5 1 0.68296303 0.38557487 0.27745741 1 C C6 1 0.62464057 0.70610542 0.29303472 1 C C7 1 1.12021155 0.17578349 0.16531822 1 C C8 1 0.66168196 0.91757925 0.88186008 1 C C9 1 0.58227414 1.07969751 0.48157543 1 C C10 1 0.04686804 0.43897252 0.24129939 1 C C11 1 0.18794051 0.91652909 0.40531796 1 C C12 1 0.26104897 0.65379547 0.32831506 1 C C13 1 0.70835988 0.51759838 0.69622447 1

C-145346-824-37

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48354000 _cell_length_b 3.55286000 _cell_length_c 6.77321000 _cell_angle_alpha 84.08410000 _cell_angle_beta 111.51991000 _cell_angle_gamma 110.42029000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 52.08321768 _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 1.01662464 0.89805184 0.54735096 1 C C1 1 0.64350626 0.15564896 0.54621874 1 C C2 1 0.85979996 0.54416242 0.06746557 1 C C3 1 0.27264463 0.91006200 0.79711054 1 C C4 1 0.05652735 0.52086158 0.27646453 1 C C5 1 0.68499448 0.51952020 0.40520108 1 C C6 1 0.89978492 0.16810650 0.79596009 1 C C7 1 0.23140616 0.54617010 0.93843090 1

C-142777-6074-38

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43293000 _cell_length_b 5.75967000 _cell_length_c 8.49084000 _cell_angle_alpha 77.30715000 _cell_angle_beta 78.44917000 _cell_angle_gamma 68.68596000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C16 _cell_volume 107.18159859 _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 0.18534305 0.41498359 0.68437856 1 C C1 1 0.34052180 0.04519349 0.46025886 1 C C2 1 0.66722226 0.15430752 0.05576865 1 C C3 1 0.23327114 0.58108286 0.02524691 1 C C4 1 0.31873542 -0.15077295 0.61139499 1 C C5 1 0.52121635 0.93164858 -0.13735661 1 C C6 1 0.37628314 0.35812226 0.15500717 1 C C7 1 0.79775440 0.28355064 0.70538817 1 C C8 1 -0.03848432 0.68609613 0.59693514 1 C C9 1 0.80616223 0.35443517 0.25879885 1 C C10 1 0.63386600 0.55551574 0.36273818 1 C C11 1 0.03830336 -0.00437502 0.75845485 1 C C12 1 0.05199309 0.61785115 0.42842112 1 C C13 1 0.83053302 0.13448599 0.39184212 1 C C14 1 0.69100475 0.67979843 -0.03497127 1 C C15 1 0.27122581 1.08285482 -0.00257309 1

C-102883-8617-5

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.37523000 _cell_length_b 3.79182000 _cell_length_c 4.60108000 _cell_angle_alpha 57.15476000 _cell_angle_beta 66.45384000 _cell_angle_gamma 72.94510000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 45.12816955 _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 0.65380244 0.79478693 0.45209804 1 C C1 1 0.33489016 0.18815034 0.45426284 1 C C2 1 0.22036494 0.31889304 1.10640978 1 C C3 1 0.11174877 0.93521165 0.16478775 1 C C4 1 0.48188561 0.61569208 0.29468549 1 C C5 1 0.99745534 0.06590256 0.81687940 1 C C6 1 0.85027763 0.63844732 -0.02351207 1 C C7 1 0.67854110 0.45931829 0.81890036 1

C-28232-5757-31

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.23390000 _cell_length_b 3.28122000 _cell_length_c 3.26539000 _cell_angle_alpha 99.17011000 _cell_angle_beta 123.89808000 _cell_angle_gamma 95.28017000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 36.25504087 _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 0.31236468 0.36436104 0.92766386 1 C C1 1 0.31267488 1.04667144 0.61200687 1 C C2 1 0.69434319 0.99342579 0.72544587 1 C C3 1 0.93084573 0.41902450 0.81355164 1 C C4 1 0.93114377 0.78052198 0.17497163 1 C C5 1 0.69389775 0.63317144 0.36400294 1

C-96707-5370-34

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47677000 _cell_length_b 5.07717000 _cell_length_c 5.95179000 _cell_angle_alpha 44.10205000 _cell_angle_beta 51.65500000 _cell_angle_gamma 43.15991000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 34.88822326 _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 0.75452923 -0.16551655 0.65709418 1 C C1 1 0.65269992 0.53816566 0.02178835 1 C C2 1 -0.01683338 0.77743758 0.22847315 1 C C3 1 0.38762759 0.25048006 0.15275773 1 C C4 1 1.01973536 0.12219232 0.52619796 1 C C5 1 0.42400509 0.59517383 0.45050472 1

C-148221-4721-29

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48735000 _cell_length_b 5.84072000 _cell_length_c 7.60240000 _cell_angle_alpha 80.78874000 _cell_angle_beta 103.06942000 _cell_angle_gamma 119.30209000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C16 _cell_volume 93.66179861 _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 0.74350978 -0.07004286 0.02662652 1 C C1 1 0.40157394 1.13795597 0.59870771 1 C C2 1 0.26522584 0.01382692 0.91690201 1 C C3 1 0.92428895 0.37315846 0.73406895 1 C C4 1 0.73694273 0.47952325 1.00788434 1 C C5 1 0.34977221 0.70402348 0.68230729 1 C C6 1 0.75076507 0.74424526 0.36878608 1 C C7 1 0.45730734 0.30999081 0.85143348 1 C C8 1 0.43942484 0.63606163 0.04248854 1 C C9 1 0.61519263 0.12928892 0.28717009 1 C C10 1 0.36242858 0.78202815 0.48077453 1 C C11 1 0.79650496 0.38991485 0.21301459 1 C C12 1 0.92522842 0.99054606 0.23088972 1 C C13 1 0.07849401 0.86828786 0.73816970 1 C C14 1 0.47878084 0.53924855 0.24197566 1 C C15 1 0.74654725 0.08554138 0.49036568 1

C-170910-1502-54

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43274000 _cell_length_b 4.20674000 _cell_length_c 6.18905000 _cell_angle_alpha 111.01539000 _cell_angle_beta 97.44126000 _cell_angle_gamma 89.84210000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 58.56187260 _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 0.37232317 0.33543638 1.13932324 1 C C1 1 0.28710820 0.02029413 0.64043877 1 C C2 1 0.87274574 0.50288259 1.13986445 1 C C3 1 0.28668396 0.35284112 0.63989267 1 C C4 1 0.78710905 0.52029639 0.64043432 1 C C5 1 0.78668563 0.85284791 0.63989757 1 C C6 1 0.37274742 1.00288938 1.13986934 1 C C7 1 0.87232232 0.83543411 0.13932769 1

C-136217-3562-50

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43222000 _cell_length_b 3.95443000 _cell_length_c 4.66885000 _cell_angle_alpha 95.94802000 _cell_angle_beta 105.59556000 _cell_angle_gamma 90.24817000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 42.99479858 _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 0.22551595 0.93209664 0.05436155 1 C C1 1 0.89175787 0.59729633 0.38653922 1 C C2 1 0.44633289 0.48391210 0.49605698 1 C C3 1 0.78032566 0.81926112 1.16402922 1 C C4 1 0.55913255 0.26706625 0.72194922 1 C C5 1 0.11388937 0.15417176 0.83189221 1

C-41314-763-23

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47944000 _cell_length_b 2.53724000 _cell_length_c 6.25721000 _cell_angle_alpha 66.77875000 _cell_angle_beta 101.51458000 _cell_angle_gamma 90.01639000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 35.31208836 _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 0.80635442 0.16173054 0.82996943 1 C C1 1 0.72482443 0.81666982 0.66902255 1 C C2 1 0.03678219 0.21332801 0.28832723 1 C C3 1 1.15390466 0.95973168 0.52631745 1 C C4 1 0.46586242 0.35638987 0.14562213 1 C C5 1 0.38433243 0.01132916 0.98467525 1

C-96688-5216-12

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.49140000 _cell_length_b 4.35361000 _cell_length_c 3.59409000 _cell_angle_alpha 95.70970000 _cell_angle_beta 110.33144000 _cell_angle_gamma 73.37977000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 35.02765690 _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 0.73181089 0.95160869 0.74264940 1 C C1 1 0.81373649 0.15756679 0.11268782 1 C C2 1 1.25682048 0.53329524 0.37211838 1 C C3 1 0.44457591 0.15714535 0.37186349 1 C C4 1 0.62666981 0.53345240 0.11308201 1 C C5 1 0.33877922 0.73914962 0.74305010 1

C-172969-3693-15

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.33599000 _cell_length_b 3.83341000 _cell_length_c 5.56696000 _cell_angle_alpha 94.67529000 _cell_angle_beta 124.53731000 _cell_angle_gamma 99.64920000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 73.34847511 _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 0.26965741 0.66563595 -0.02866196 1 C C1 1 -0.10859849 0.99559070 0.28256609 1 C C2 1 0.62890178 -0.18362702 0.65002078 1 C C3 1 0.89080780 0.64154835 0.28191888 1 C C4 1 0.63023811 0.18801708 0.64949408 1 C C5 1 0.24959540 0.23030821 0.46081396 1 C C6 1 0.51113018 1.03940721 1.09351206 1 C C7 1 0.87225963 0.56389538 0.77095848 1 C C8 1 0.24974122 0.58396971 0.46105511 1 C C9 1 0.51184776 0.41181134 0.09269822 1

C-141065-1801-23

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.02430000 _cell_length_b 4.22955000 _cell_length_c 6.41927000 _cell_angle_alpha 109.27772000 _cell_angle_beta 75.59862000 _cell_angle_gamma 138.65122000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 68.13571084 _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 -0.03416571 0.52490246 0.87190724 1 C C1 1 0.86831075 0.84555552 0.67466032 1 C C2 1 -0.07800786 0.21972587 0.67452501 1 C C3 1 0.82559964 0.73929408 0.87190887 1 C C4 1 1.14498113 0.61747625 1.07508185 1 C C5 1 -0.13219022 0.24584541 0.47579544 1 C C6 1 0.82422801 -0.05889610 0.27800911 1 C C7 1 0.96384443 0.72618282 0.27802053 1 C C8 1 0.92173220 0.62026685 0.47559275 1 C C9 1 0.64498904 0.84858214 0.07529088 1

C-176652-1615-4

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43050000 _cell_length_b 4.86251000 _cell_length_c 4.86448000 _cell_angle_alpha 75.80538000 _cell_angle_beta 59.97760000 _cell_angle_gamma 59.97272000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 43.09491328 _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 0.85627503 0.13941541 0.25787640 1 C C1 1 0.35758928 0.70398872 0.69207834 1 C C2 1 0.44809836 0.19937927 0.60556004 1 C C3 1 0.94764420 1.05212003 0.75323601 1 C C4 1 1.04027936 0.54778932 0.66438798 1 C C5 1 0.53994198 0.11108575 0.10143483 1

C-107717-3127-53

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.50853000 _cell_length_b 3.41989000 _cell_length_c 6.35538000 _cell_angle_alpha 82.03855000 _cell_angle_beta 89.97400000 _cell_angle_gamma 68.46286000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 50.15137562 _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 -0.23571192 0.28640384 0.64050715 1 C C1 1 0.26487183 0.28584130 0.14046644 1 C C2 1 0.53222772 0.74989210 0.58018534 1 C C3 1 0.42866078 -0.04226216 0.97659341 1 C C4 1 0.86839190 0.07789401 0.24419849 1 C C5 1 -0.07174935 -0.04186151 0.47662024 1 C C6 1 0.36798501 1.07826734 0.74420022 1 C C7 1 1.03273054 0.74936809 1.08014021 1

C-9632-1856-36

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.90397000 _cell_length_b 3.87318000 _cell_length_c 4.20822000 _cell_angle_alpha 69.74312000 _cell_angle_beta 69.88781000 _cell_angle_gamma 77.23049000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 55.67891352 _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 0.67679342 0.18755101 0.28841769 1 C C1 1 0.43036213 0.44126004 0.11970806 1 C C2 1 0.92678678 0.93746520 0.78843951 1 C C3 1 0.42672683 0.43740624 0.78848141 1 C C4 1 -0.06957569 0.94132515 0.11966562 1 C C5 1 0.17678614 0.68753405 0.28842634 1 C C6 1 0.68039042 0.19126857 0.61969325 1 C C7 1 0.18037656 0.69125774 0.61970101 1

C-176685-9184-21

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.53137000 _cell_length_b 2.45474000 _cell_length_c 6.83127000 _cell_angle_alpha 110.25031000 _cell_angle_beta 96.72576000 _cell_angle_gamma 92.23029000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 39.40662326 _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 0.79296357 0.75503330 0.10303892 1 C C1 1 0.73106556 0.14968353 -0.00357792 1 C C2 1 -0.01047791 0.57624712 0.43084120 1 C C3 1 -0.07517879 0.97127175 0.32415194 1 C C4 1 1.09470788 -0.19258545 0.66148932 1 C C5 1 0.63114319 0.91758625 0.76561784 1

C-102901-5226-18

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.32962000 _cell_length_b 3.33538000 _cell_length_c 6.52460000 _cell_angle_alpha 82.51464000 _cell_angle_beta 97.03115000 _cell_angle_gamma 89.18759000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 71.26808389 _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 0.25165773 0.65834133 0.77880498 1 C C1 1 0.48955883 0.88838960 0.11212162 1 C C2 1 0.69190323 0.51959384 0.24744204 1 C C3 1 1.12806910 0.74847692 0.98267359 1 C C4 1 0.21498011 0.94995831 0.43622991 1 C C5 1 0.27877070 0.06241630 0.65144602 1 C C6 1 0.78842732 0.08775860 -0.02231057 1 C C7 1 0.95458996 0.41998136 0.65268350 1 C C8 1 0.59893359 0.31147426 0.76410617 1 C C9 1 -0.07072581 0.65213533 0.43818299 1 C C10 1 0.35377438 0.18465374 0.24686808 1 C C11 1 -0.01215434 0.38572621 0.11078815 1

C-157713-6979-43

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.19597000 _cell_length_b 3.84016000 _cell_length_c 6.35147000 _cell_angle_alpha 81.78883000 _cell_angle_beta 91.23281000 _cell_angle_gamma 108.78697000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 73.01725672 _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 0.66606782 0.28510309 0.90098665 1 C C1 1 0.79529320 0.65935724 0.78328532 1 C C2 1 0.30769684 0.09164578 0.27286778 1 C C3 1 1.01051898 0.76538054 0.58586575 1 C C4 1 0.66922365 -0.08761454 -0.09691775 1 C C5 1 0.47994163 0.32628381 0.09217414 1 C C6 1 0.30387553 0.73655194 0.27264488 1 C C7 1 0.12915381 0.50977746 0.46458404 1 C C8 1 0.48303301 0.68100060 0.09276677 1 C C9 1 0.13218414 0.13654686 0.46602972 1

C-152579-4602-36

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43978000 _cell_length_b 7.74627000 _cell_length_c 4.23011000 _cell_angle_alpha 57.33397000 _cell_angle_beta 90.03002000 _cell_angle_gamma 99.08993000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 66.10928477 _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 0.66657707 0.12808843 0.57694685 1 C C1 1 0.54717198 0.89740977 0.85067552 1 C C2 1 0.67908886 1.14256185 0.21208271 1 C C3 1 -0.11941971 0.56226122 0.14728825 1 C C4 1 0.33465986 0.46938398 0.39257440 1 C C5 1 0.87475236 0.54818978 0.81111017 1 C C6 1 0.21344268 0.22181869 0.63737264 1 C C7 1 0.36836887 0.53540346 0.66645394 1 C C8 1 0.18627359 0.15715361 1.04090165 1 C C9 1 -0.00522486 0.79309630 0.95638287 1

C-170880-312-56

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48482000 _cell_length_b 4.78099000 _cell_length_c 4.68078000 _cell_angle_alpha 76.26463000 _cell_angle_beta 74.56839000 _cell_angle_gamma 58.65669000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 45.44766142 _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 0.52027744 0.63367392 0.20180034 1 C C1 1 0.57949083 0.34626965 0.65774483 1 C C2 1 0.82865459 0.75249384 0.34650341 1 C C3 1 0.49673008 0.81390985 0.88823151 1 C C4 1 -0.14742061 0.57197072 0.66013502 1 C C5 1 0.77007566 0.03993280 0.89025731 1 C C6 1 0.53113150 0.10795632 0.23095535 1 C C7 1 0.81783300 0.27788891 0.31682704 1

C-170894-4901-46

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48972000 _cell_length_b 6.07379000 _cell_length_c 6.19614000 _cell_angle_alpha 89.23119000 _cell_angle_beta 78.39500000 _cell_angle_gamma 78.12089000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C16 _cell_volume 89.77893416 _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 0.21017355 0.53680939 0.59670629 1 C C1 1 0.84234181 0.19714011 0.67843605 1 C C2 1 0.53001926 0.18204394 0.31835884 1 C C3 1 0.55737105 0.85253370 0.58385861 1 C C4 1 0.08906811 0.41293632 0.96686912 1 C C5 1 0.91675654 0.53243288 0.18842543 1 C C6 1 0.31855523 0.68693806 0.22737216 1 C C7 1 0.79381505 0.40960166 0.55796835 1 C C8 1 0.05551797 0.61517346 0.82407999 1 C C9 1 0.29797884 0.89695338 1.06051053 1 C C10 1 0.70716645 1.04800395 0.09392311 1 C C11 1 0.47449699 0.76246595 0.83744318 1 C C12 1 0.68715087 0.25817623 0.92782949 1 C C13 1 0.16236102 0.74918207 0.47811941 1 C C14 1 0.44705406 0.09273164 0.57368813 1 C C15 1 0.94941311 0.32960403 0.33104151 1

C-40089-3949-34

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.42691000 _cell_length_b 5.79857000 _cell_length_c 4.23075000 _cell_angle_alpha 133.25231000 _cell_angle_beta 89.98395000 _cell_angle_gamma 90.02818000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 43.36387071 _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 0.17426577 0.24032778 0.45635834 1 C C1 1 0.17402904 0.17916318 0.74544709 1 C C2 1 0.67345709 0.67213306 0.31958809 1 C C3 1 0.17354009 0.82909752 0.45579361 1 C C4 1 0.67395931 0.32192910 0.03069014 1 C C5 1 0.67427931 0.26129097 0.32021923 1

C-130532-5775-14

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.55171000 _cell_length_b 2.43893000 _cell_length_c 6.93623000 _cell_angle_alpha 69.70205000 _cell_angle_beta 100.45385000 _cell_angle_gamma 89.26144000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 39.67977730 _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 0.50981119 0.54739805 0.28547476 1 C C1 1 0.62563841 0.31770090 0.51464012 1 C C2 1 0.17823558 0.21300448 0.61877204 1 C C3 1 0.34928746 0.37589585 0.95588233 1 C C4 1 0.45695520 1.15491372 0.17758135 1 C C5 1 0.29508216 -0.01686120 0.84797159 1

C-73641-9983-23

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.42670000 _cell_length_b 4.19012000 _cell_length_c 13.08760000 _cell_angle_alpha 110.94208000 _cell_angle_beta 111.73551000 _cell_angle_gamma 90.04108000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C16 _cell_volume 114.08335794 _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 0.87124959 0.52588706 0.22863266 1 C C1 1 0.47458461 0.34948952 0.78328686 1 C C2 1 -0.37590765 -0.05401950 0.60640518 1 C C3 1 0.39592410 0.21097622 -0.00740977 1 C C4 1 0.87754771 1.19396783 0.73426836 1 C C5 1 1.05238161 0.40338247 0.57052907 1 C C6 1 0.21738632 0.87032178 0.90443781 1 C C7 1 0.13213876 0.73256541 0.35921680 1 C C8 1 0.30279788 0.98233404 0.19445950 1 C C9 1 -0.00371250 0.36328150 0.04265514 1 C C10 1 0.74833576 0.82270531 0.41804394 1 C C11 1 0.25603606 0.60873167 0.17087969 1 C C12 1 1.00972657 0.02897828 0.54875816 1 C C13 1 0.64636559 0.69216313 0.86916823 1 C C14 1 0.57634935 0.57279437 0.58316800 1 C C15 1 0.82673733 0.15174792 0.20710986 1

C-172957-5425-46

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.49013000 _cell_length_b 3.59290000 _cell_length_c 4.35531000 _cell_angle_alpha 84.29053000 _cell_angle_beta 73.37892000 _cell_angle_gamma 69.65294000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 35.00818300 _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 0.62653027 0.69855282 0.74088191 1 C C1 1 0.99593775 -0.04141943 0.74107869 1 C C2 1 -0.08566827 0.32804910 0.53501342 1 C C3 1 0.43894725 0.69812243 0.11665906 1 C C4 1 0.52135182 0.32785407 0.32271045 1 C C5 1 0.80755538 -0.04165760 0.11690007 1

C-134213-109-49

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48381000 _cell_length_b 3.99930000 _cell_length_c 7.50653000 _cell_angle_alpha 77.44115000 _cell_angle_beta 80.37977000 _cell_angle_gamma 71.91688000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 68.78713701 _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 0.77885061 0.17640642 0.90077272 1 C C1 1 0.71153824 0.92103683 0.28204848 1 C C2 1 0.25097837 0.49750561 0.62225588 1 C C3 1 0.88464248 0.53771800 0.31727447 1 C C4 1 0.38924786 0.41770688 0.42579286 1 C C5 1 0.03529700 0.43013695 0.13158152 1 C C6 1 0.54332201 0.53259206 1.01516709 1 C C7 1 0.82104643 0.28122091 0.69876166 1 C C8 1 0.34868287 0.96103109 0.97747587 1 C C9 1 0.56211063 1.02884095 0.46666648 1 C C10 1 0.20720845 1.04120469 0.17380692 1 C C11 1 0.05444914 -0.07382139 0.58317505 1

C-106839-3195-40

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.85813000 _cell_length_b 3.89636000 _cell_length_c 8.26603000 _cell_angle_alpha 128.11707000 _cell_angle_beta 90.40031000 _cell_angle_gamma 110.37488000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 87.39930947 _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 0.62227044 0.63131307 0.79814308 1 C C1 1 -0.05755635 0.46376800 0.95930271 1 C C2 1 -0.05667214 1.09356599 0.95826389 1 C C3 1 1.02045394 0.67049281 0.48914160 1 C C4 1 0.70013202 -0.16062257 0.32803655 1 C C5 1 0.32298552 0.47862176 0.64273807 1 C C6 1 0.32016949 0.82274503 0.64436856 1 C C7 1 0.02085523 0.01824041 0.48829154 1 C C8 1 1.15165775 0.98544388 0.06119993 1 C C9 1 0.49111051 0.31828345 0.22553322 1 C C10 1 0.69888479 0.20924387 0.32873465 1 C C11 1 0.62186440 0.28373850 0.79909819 1

C-40106-2927-33

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.46976000 _cell_length_b 4.16990000 _cell_length_c 5.62239000 _cell_angle_alpha 90.04718000 _cell_angle_beta 90.00329000 _cell_angle_gamma 89.99945000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 57.90301955 _cell_formula_units_Z 10 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C C0 1 1.14282306 0.96319983 0.47315119 1 C C1 1 0.64357041 0.31625439 0.11026963 1 C C2 1 0.14355409 0.44852007 0.71274977 1 C C3 1 0.64351804 0.94519787 0.11009063 1 C C4 1 0.14346773 0.81361706 0.23470074 1 C C5 1 0.14333885 0.81420438 0.71254899 1 C C6 1 0.14306913 0.29867044 0.47320905 1 C C7 1 0.64340364 0.94593852 0.83614857 1 C C8 1 0.14349240 0.44795638 0.23493937 1 C C9 1 0.64363704 0.31676368 0.83630987 1

C-13642-3422-11

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.28030000 _cell_length_b 4.45564000 _cell_length_c 4.20782000 _cell_angle_alpha 50.46218000 _cell_angle_beta 60.37690000 _cell_angle_gamma 68.52159000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 53.64062637 _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 0.87402158 0.69251630 0.57402546 1 C C1 1 0.53753869 0.60511920 0.62921806 1 C C2 1 0.21234408 0.65300453 0.24597314 1 C C3 1 0.29062816 0.23639168 0.38433140 1 C C4 1 0.45643284 0.20643412 0.03777259 1 C C5 1 0.53487058 0.78978172 0.17631354 1 C C6 1 0.20965247 0.83776081 0.79307317 1 C C7 1 0.87319810 0.75010404 0.84832213 1

C-130499-1826-4

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48149000 _cell_length_b 4.84115000 _cell_length_c 4.22039000 _cell_angle_alpha 132.56836000 _cell_angle_beta 89.93430000 _cell_angle_gamma 104.92985000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 34.99488793 _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 0.38900176 0.05351180 0.60003147 1 C C1 1 0.61385504 0.49950316 0.83936622 1 C C2 1 0.93663091 0.14150760 0.18368334 1 C C3 1 0.13365836 0.53890478 0.65678312 1 C C4 1 0.35825545 0.98486880 0.89610390 1 C C5 1 0.81056998 0.89683806 0.31243596 1

C-40093-9787-37

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.46377000 _cell_length_b 3.38709000 _cell_length_c 5.27329000 _cell_angle_alpha 87.22798000 _cell_angle_beta 90.17400000 _cell_angle_gamma 68.84720000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 40.98268207 _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 0.36211447 0.16531693 0.47566158 1 C C1 1 0.54190847 0.80383447 0.27839129 1 C C2 1 0.76905323 0.35193984 0.35031625 1 C C3 1 0.94862450 -0.00995157 0.15296048 1 C C4 1 0.39218013 0.09616277 0.75146264 1 C C5 1 -0.08982440 0.06093956 0.87737506 1