Datasets:

albertvillanova

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carbon_24

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C-90800-1393-8

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.42864000 _cell_length_b 5.20533000 _cell_length_c 5.86008000 _cell_angle_alpha 53.70889000 _cell_angle_beta 89.59277000 _cell_angle_gamma 89.77441000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 59.71038204 _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 0.31745092 0.46883754 0.25536368 1 C C1 1 -0.18263389 0.96899277 0.00543964 1 C C2 1 0.81762700 0.96899234 0.50537454 1 C C3 1 0.81751551 0.63529091 0.17222465 1 C C4 1 0.81770952 0.63528035 0.67216778 1 C C5 1 0.31759562 0.46884615 0.75530038 1 C C6 1 0.31738803 0.13544101 0.92191718 1 C C7 1 0.31761068 0.13545495 0.42189305 1

C-113056-5626-47

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.28993000 _cell_length_b 3.28464000 _cell_length_c 4.79903000 _cell_angle_alpha 107.28650000 _cell_angle_beta 73.06255000 _cell_angle_gamma 81.88903000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 45.87424019 _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 0.19003500 0.37155179 0.23302653 1 C C1 1 0.82964070 0.23221821 0.73298358 1 C C2 1 0.82960727 0.73206884 0.23300640 1 C C3 1 0.46827594 0.05173665 0.91352117 1 C C4 1 0.82939925 0.69173052 0.91355703 1 C C5 1 0.19003406 0.87168041 0.73302853 1 C C6 1 0.46826499 0.55156496 0.41355818 1 C C7 1 0.82943739 1.19154632 0.41353998 1

C-142767-8046-18

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43026000 _cell_length_b 4.67909000 _cell_length_c 8.72607000 _cell_angle_alpha 111.68069000 _cell_angle_beta 96.77727000 _cell_angle_gamma 105.94672000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 85.94243434 _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 0.48650711 0.24898228 0.96337757 1 C C1 1 0.15328013 0.24898310 0.29668668 1 C C2 1 0.54277066 0.08281117 0.24015324 1 C C3 1 0.82021670 0.24906501 0.62992292 1 C C4 1 -0.29055862 0.58251982 0.07430328 1 C C5 1 1.20973797 1.08289801 0.57337353 1 C C6 1 0.37643461 0.58257513 0.40756634 1 C C7 1 -0.12393315 0.08284114 0.90680616 1 C C8 1 0.65321873 0.74914656 0.79619092 1 C C9 1 0.04307847 0.58261407 0.74085731 1 C C10 1 0.31959806 0.74906259 0.12961792 1 C C11 1 0.98663863 0.74914971 0.46285435 1

C-152581-906-40

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.46018000 _cell_length_b 4.15719000 _cell_length_c 6.11189000 _cell_angle_alpha 81.18022000 _cell_angle_beta 65.72296000 _cell_angle_gamma 87.65907000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 56.29030838 _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 -0.05607971 0.95643618 0.78161504 1 C C1 1 0.00346085 0.30259906 0.65602588 1 C C2 1 0.79882090 -0.01962683 0.41368788 1 C C3 1 0.18294476 0.82546200 0.17826628 1 C C4 1 0.39523710 0.45571948 0.74621039 1 C C5 1 0.81528602 -0.02330076 0.04330334 1 C C6 1 0.34137823 0.45442544 0.16425238 1 C C7 1 0.53322581 0.81229180 0.67980069 1 C C8 1 0.25040367 0.21429677 0.40352965 1 C C9 1 0.98540105 0.35472037 0.02716839 1

C-130505-1819-30

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43110000 _cell_length_b 3.60567000 _cell_length_c 5.86398000 _cell_angle_alpha 98.47408000 _cell_angle_beta 83.74924000 _cell_angle_gamma 120.76725000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 43.65128538 _cell_formula_units_Z 6 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C C0 1 1.18758370 0.07888274 0.12302577 1 C C1 1 0.52088013 0.74551085 0.78970600 1 C C2 1 0.07484189 0.85594247 0.90199294 1 C C3 1 -0.25848533 0.18927979 0.23532365 1 C C4 1 0.85420734 0.41217353 0.45637529 1 C C5 1 0.40813832 0.52257058 0.56867317 1

C-126157-7089-29

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.07756000 _cell_length_b 2.42983000 _cell_length_c 5.88374000 _cell_angle_alpha 101.29663000 _cell_angle_beta 85.53736000 _cell_angle_gamma 88.71635000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 42.98317963 _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 0.68499886 0.30882763 0.03676049 1 C C1 1 0.24094614 0.53188441 0.48187468 1 C C2 1 0.57433979 0.86521454 0.14855783 1 C C3 1 0.35153845 -0.02452063 0.37005087 1 C C4 1 0.90772705 0.19856592 0.81525733 1 C C5 1 0.01830580 0.64215723 0.70342690 1

C-76028-1827-47

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47570000 _cell_length_b 4.79262000 _cell_length_c 4.18403000 _cell_angle_alpha 64.10911000 _cell_angle_beta 90.00130000 _cell_angle_gamma 90.00095000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 44.66099443 _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 1.05761641 0.71790152 0.31542142 1 C C1 1 0.05770608 0.05167894 0.27855238 1 C C2 1 0.05789174 0.05174445 0.64830479 1 C C3 1 1.05771595 0.71837579 0.94516870 1 C C4 1 0.55763467 0.56282809 0.52269423 1 C C5 1 0.55769349 0.20614934 1.07175525 1 C C6 1 0.55791290 0.20602894 0.70130324 1 C C7 1 0.55762396 0.56321783 0.89271339 1

C-170900-9651-6

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48368000 _cell_length_b 5.01010000 _cell_length_c 4.05185000 _cell_angle_alpha 113.92391000 _cell_angle_beta 101.02240000 _cell_angle_gamma 85.48819000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 45.23713347 _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 0.31588687 0.58839929 0.05501399 1 C C1 1 0.45121849 0.30453668 0.10268862 1 C C2 1 -0.04811476 1.11277206 1.00714117 1 C C3 1 0.76416398 0.58839698 0.82421070 1 C C4 1 1.13016271 0.11262194 0.39637105 1 C C5 1 0.62952002 0.30437313 0.49195867 1 C C6 1 0.26504506 0.82878849 0.44403147 1 C C7 1 0.81669803 0.82880992 0.67492522 1

C-73663-9884-28

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.53754000 _cell_length_b 4.26006000 _cell_length_c 5.28454000 _cell_angle_alpha 113.76439000 _cell_angle_beta 103.98540000 _cell_angle_gamma 90.03727000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 50.42266009 _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 0.71124551 0.84930900 0.81205947 1 C C1 1 0.44649096 0.23934769 0.27958391 1 C C2 1 0.44655200 0.56208449 0.27964261 1 C C3 1 0.71150271 0.48476927 0.81204537 1 C C4 1 0.56721726 0.18530508 0.52465537 1 C C5 1 0.28710766 0.05491207 -0.04013633 1 C C6 1 0.28723226 0.42728662 0.95994642 1 C C7 1 0.56725834 0.86126407 0.52469908 1

C-34663-3579-14

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43189000 _cell_length_b 5.41439000 _cell_length_c 8.46414000 _cell_angle_alpha 131.22217000 _cell_angle_beta 98.12290000 _cell_angle_gamma 90.02413000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 82.32917417 _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 0.91056925 0.29468257 0.60504780 1 C C1 1 0.60448376 0.41763170 0.98642638 1 C C2 1 0.35921835 0.16012827 0.50128468 1 C C3 1 0.53394472 0.04278601 0.83796185 1 C C4 1 0.02418331 0.62185621 0.82600188 1 C C5 1 0.69989199 0.96988364 0.18763570 1 C C6 1 0.72103987 0.28700537 0.24088635 1 C C7 1 0.02309201 -0.10603275 0.81535911 1 C C8 1 0.21818380 0.40345370 0.23406619 1 C C9 1 0.23857087 0.91624005 0.26585545 1 C C10 1 0.17510406 0.54468929 0.13291452 1 C C11 1 0.58162502 0.65521135 0.94388758 1

C-57165-511-33

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.31283000 _cell_length_b 3.29240000 _cell_length_c 5.22330000 _cell_angle_alpha 64.40042000 _cell_angle_beta 94.95949000 _cell_angle_gamma 79.74066000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 49.69285753 _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 0.81927865 0.33045707 0.29782840 1 C C1 1 0.04168256 0.40384373 0.75670604 1 C C2 1 0.27415708 0.03357362 0.01264252 1 C C3 1 0.71594392 0.73099543 0.75696976 1 C C4 1 0.49821923 1.10818430 0.47144194 1 C C5 1 0.18179911 0.96701543 0.29764619 1 C C6 1 0.59993114 0.70659920 1.01255182 1 C C7 1 0.13551421 0.47169512 0.47158923 1

C-193911-8410-19

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.25291000 _cell_length_b 3.28417000 _cell_length_c 3.63203000 _cell_angle_alpha 75.41679000 _cell_angle_beta 75.61491000 _cell_angle_gamma 80.90152000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 36.18444310 _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 0.70885009 0.60468542 0.45046493 1 C C1 1 0.34708634 -0.03339506 0.44970729 1 C C2 1 0.76517688 0.33941947 0.83165069 1 C C3 1 0.13574569 0.75411551 0.21172235 1 C C4 1 0.49612204 0.39315626 0.21254412 1 C C5 1 0.08114707 0.02175400 0.83074131 1

C-130561-7361-20

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47333000 _cell_length_b 4.91679000 _cell_length_c 4.64543000 _cell_angle_alpha 85.38642000 _cell_angle_beta 86.17191000 _cell_angle_gamma 81.94006000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 55.66489704 _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 0.10125369 0.97332746 0.97913425 1 C C1 1 0.67877272 0.38770033 0.80350503 1 C C2 1 0.67927119 0.64369091 0.31736196 1 C C3 1 0.56199696 0.88340304 0.51630850 1 C C4 1 0.14058910 0.55445741 0.85455801 1 C C5 1 1.06649038 0.84083222 0.69621669 1 C C6 1 0.56306221 0.14022504 1.03021881 1 C C7 1 0.42501459 0.18402940 0.36389190 1 C C8 1 -0.18368098 0.34332054 0.46997037 1 C C9 1 0.17480173 0.68640285 0.13759508 1

C-28234-2764-25

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43719000 _cell_length_b 4.22917000 _cell_length_c 6.53217000 _cell_angle_alpha 95.25495000 _cell_angle_beta 79.20859000 _cell_angle_gamma 89.99418000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 65.85006608 _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 1.14948900 0.75590541 0.24197688 1 C C1 1 0.32455235 0.11258738 0.87772458 1 C C2 1 0.81285750 0.62539135 0.90948707 1 C C3 1 0.81782377 0.27187374 0.89222043 1 C C4 1 0.52776788 0.35970230 0.50451648 1 C C5 1 0.48962581 0.70755994 0.56836242 1 C C6 1 0.36202661 0.76533865 0.81387221 1 C C7 1 0.03499619 0.20042362 0.48845863 1 C C8 1 0.03806096 -0.15247884 0.47253647 1 C C9 1 0.70061973 0.71889805 0.13928911 1

C-57122-6468-34

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.31572000 _cell_length_b 4.68581000 _cell_length_c 5.94173000 _cell_angle_alpha 59.12351000 _cell_angle_beta 80.09809000 _cell_angle_gamma 69.55143000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 74.23647149 _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 1.20580938 0.58237386 0.26176572 1 C C1 1 0.41379902 0.44135532 0.84464542 1 C C2 1 0.57821996 0.96115242 0.60738535 1 C C3 1 0.09923112 0.54522323 0.02395568 1 C C4 1 0.41124624 0.09823993 0.90883421 1 C C5 1 0.94703091 0.23221353 0.18667488 1 C C6 1 1.19577025 -0.05037889 0.16263251 1 C C7 1 0.60040234 0.63510310 0.62064933 1 C C8 1 0.14646856 0.10648311 0.70932779 1 C C9 1 0.83282317 0.90003537 0.83266387 1 C C10 1 -0.35260646 0.29402081 0.37851322 1 C C11 1 -0.11116329 0.44000622 0.48487693 1

C-134169-158-14

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.42948000 _cell_length_b 3.25767000 _cell_length_c 10.54019000 _cell_angle_alpha 85.45220000 _cell_angle_beta 88.67131000 _cell_angle_gamma 101.73184000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 81.35388175 _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 1.00448437 -0.08755057 0.73421387 1 C C1 1 0.71780276 1.04428708 0.32784476 1 C C2 1 0.03862006 0.25063041 0.11221693 1 C C3 1 0.54465454 0.14710586 0.91556375 1 C C4 1 0.24183659 0.58450129 0.19617324 1 C C5 1 1.05189785 0.21152652 0.97720332 1 C C6 1 0.46601686 0.70923868 0.54857018 1 C C7 1 0.27322832 0.33287146 0.32932391 1 C C8 1 0.47633572 0.66563493 0.41398793 1 C C9 1 0.51824229 -0.00535134 0.79308692 1 C C10 1 0.97339799 0.77035817 0.61068368 1 C C11 1 0.79643214 0.87111321 0.19750882 1

C-76014-6220-11

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.42912000 _cell_length_b 4.15366000 _cell_length_c 6.30573000 _cell_angle_alpha 77.95773000 _cell_angle_beta 78.95933000 _cell_angle_gamma 90.00085000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 61.01844961 _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 -0.02015552 1.07705568 0.32788644 1 C C1 1 0.11934433 0.72745446 0.04847439 1 C C2 1 0.42875889 0.11487245 0.42990003 1 C C3 1 0.77257204 0.23349898 0.74384124 1 C C4 1 0.32452381 0.20254003 0.64005973 1 C C5 1 1.09970694 0.06437341 0.08979703 1 C C6 1 0.65227641 0.24320430 -0.01765870 1 C C7 1 0.63252241 0.58010848 1.02272593 1

C-184054-4402-30

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.45325000 _cell_length_b 3.40717000 _cell_length_c 5.79571000 _cell_angle_alpha 105.24503000 _cell_angle_beta 77.83772000 _cell_angle_gamma 68.77589000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 40.97208783 _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 0.26977809 0.38484357 0.08666056 1 C C1 1 1.01973437 0.60697731 0.36271497 1 C C2 1 0.62202301 0.86967279 0.89522548 1 C C3 1 -0.20604638 0.46494799 0.95637389 1 C C4 1 0.39582469 0.72789577 0.48897798 1 C C5 1 1.14600312 -0.05000462 0.76503483 1

C-189694-8518-31

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.53752000 _cell_length_b 4.47068000 _cell_length_c 4.28714000 _cell_angle_alpha 116.36794000 _cell_angle_beta 88.66301000 _cell_angle_gamma 107.19620000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 57.56843076 _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 0.92422859 -0.02652419 0.70098074 1 C C1 1 0.52706642 1.04955242 0.24701469 1 C C2 1 1.10072321 0.45683843 0.14187066 1 C C3 1 0.34745033 0.25719544 0.86198415 1 C C4 1 0.14591969 0.42718750 0.47338680 1 C C5 1 0.67971486 0.17378034 -0.01898962 1 C C6 1 0.49771426 0.38112988 0.59570133 1 C C7 1 0.10363747 0.78239146 0.11761681 1 C C8 1 0.87816783 0.00304187 0.36975730 1 C C9 1 0.92049724 0.64787525 0.72513323 1

C-157721-7325-37

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48403000 _cell_length_b 3.92430000 _cell_length_c 6.39699000 _cell_angle_alpha 79.48693000 _cell_angle_beta 78.77469000 _cell_angle_gamma 71.57742000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 57.53862865 _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 0.72371183 0.76727750 0.60302086 1 C C1 1 0.74078618 0.96435982 0.37179028 1 C C2 1 0.53522564 0.33180613 0.41872805 1 C C3 1 0.33006837 -0.08676344 0.24561322 1 C C4 1 0.53871944 0.54395708 0.20023119 1 C C5 1 0.12275683 0.51296098 0.06294046 1 C C6 1 0.34850393 0.10905038 0.01510389 1 C C7 1 -0.02045065 0.93261645 0.92736425 1 C C8 1 -0.04907558 0.36372967 0.55517129 1 C C9 1 1.09358791 -0.05859067 0.69103031 1

C-113064-8679-46

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43320000 _cell_length_b 3.13215000 _cell_length_c 8.44057000 _cell_angle_alpha 101.49269000 _cell_angle_beta 81.99370000 _cell_angle_gamma 112.48781000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 58.10230908 _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 0.78134500 0.56368172 0.94007385 1 C C1 1 0.28160350 0.64933540 1.02330533 1 C C2 1 0.28200645 1.31461736 0.68973638 1 C C3 1 0.78735019 0.07484257 0.43902857 1 C C4 1 0.78118726 0.39768347 0.77313363 1 C C5 1 0.28619518 0.15754477 0.52255522 1 C C6 1 0.28526858 0.82151470 0.18949868 1 C C7 1 0.78562015 0.90731791 0.27278283 1

C-96676-423-2

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.26705000 _cell_length_b 3.27614000 _cell_length_c 4.23550000 _cell_angle_alpha 95.24638000 _cell_angle_beta 123.96501000 _cell_angle_gamma 99.13541000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 36.21264900 _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 0.55982125 0.76331703 0.87425827 1 C C1 1 0.19822349 0.40221493 0.87345960 1 C C2 1 0.76143942 0.13529902 0.49215872 1 C C3 1 1.00952661 0.54874506 0.11116384 1 C C4 1 0.44643686 0.81712160 0.49268882 1 C C5 1 0.64761497 0.18863456 0.11058825 1

C-145323-1843-36

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.30844000 _cell_length_b 2.46606000 _cell_length_c 6.67447000 _cell_angle_alpha 104.07000000 _cell_angle_beta 106.36958000 _cell_angle_gamma 76.22739000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 49.83267194 _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 -0.00487257 0.55281869 1.10020679 1 C C1 1 0.66583715 0.37216667 0.88692140 1 C C2 1 0.77419337 0.41208995 0.38865164 1 C C3 1 0.70828450 0.84865183 0.26003968 1 C C4 1 0.95539221 0.07841517 0.72780277 1 C C5 1 0.26861908 0.97765810 0.10067580 1 C C6 1 0.89092122 0.51493013 0.59908528 1 C C7 1 0.39408664 0.94747896 0.88697264 1

C-136221-5891-10

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.59279000 _cell_length_b 2.49085000 _cell_length_c 4.35374000 _cell_angle_alpha 106.60966000 _cell_angle_beta 84.31136000 _cell_angle_gamma 110.29579000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 35.01829496 _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 0.48877057 0.48487231 0.69070949 1 C C1 1 0.11965645 0.59251372 0.27265113 1 C C2 1 0.85983605 -0.03794081 0.27267965 1 C C3 1 0.48896189 -0.12084186 0.47851076 1 C C4 1 0.85982233 0.77423773 0.89675982 1 C C5 1 0.11927343 0.40321581 0.89660186 1

C-134185-1570-31

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.44876000 _cell_length_b 3.36956000 _cell_length_c 7.57160000 _cell_angle_alpha 94.17875000 _cell_angle_beta 99.31894000 _cell_angle_gamma 111.31409000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 56.84113390 _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 0.09054891 0.40708686 0.81983461 1 C C1 1 0.76458629 0.46947016 0.10806779 1 C C2 1 0.44368946 0.20410727 0.72872507 1 C C3 1 0.41090406 0.47990739 0.39131845 1 C C4 1 0.21611894 0.46427442 1.01611700 1 C C5 1 0.18815959 0.74255140 0.67998618 1 C C6 1 0.86380202 0.47610333 0.29971746 1 C C7 1 0.53997913 0.53945705 0.58801784 1

C-176689-6597-25

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.93188000 _cell_length_b 4.37858000 _cell_length_c 5.29671000 _cell_angle_alpha 111.08930000 _cell_angle_beta 103.98667000 _cell_angle_gamma 109.59863000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 73.02223733 _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 0.37906686 0.31144177 -0.00555348 1 C C1 1 0.12630202 0.18276508 0.11958220 1 C C2 1 0.63341222 0.69207265 0.11967768 1 C C3 1 0.63089555 0.17563380 0.60299257 1 C C4 1 0.37747986 0.04678492 0.72762816 1 C C5 1 -0.27517167 0.02648581 0.35994933 1 C C6 1 0.03126324 0.33178488 0.36184177 1 C C7 1 0.88088414 0.80052828 0.98399807 1 C C8 1 0.12378385 0.66619616 0.60291843 1 C C9 1 0.87609024 0.55771673 0.73836488 1

C-34649-5321-57

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48811000 _cell_length_b 4.30488000 _cell_length_c 4.30536000 _cell_angle_alpha 80.41888000 _cell_angle_beta 73.20267000 _cell_angle_gamma 89.98616000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 43.47540093 _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 0.24762402 0.14827195 0.77606678 1 C C1 1 0.68575297 -0.03903534 0.90103932 1 C C2 1 0.93581668 0.71095218 0.40104454 1 C C3 1 -0.00245414 0.39825969 0.27607087 1 C C4 1 0.43560318 0.21095528 0.40104030 1 C C5 1 0.49768773 0.89825947 0.27607201 1 C C6 1 0.18589484 0.46096444 0.90104046 1 C C7 1 0.74783752 0.64826885 0.77607103 1

C-142755-3271-19

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.45308000 _cell_length_b 6.70735000 _cell_length_c 6.46897000 _cell_angle_alpha 101.72135000 _cell_angle_beta 79.79549000 _cell_angle_gamma 105.08492000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C16 _cell_volume 99.75405854 _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 0.29195019 0.88720131 1.10372548 1 C C1 1 0.61263593 0.85382572 0.41861539 1 C C2 1 0.35486327 0.60008937 0.60513484 1 C C3 1 0.75942785 0.53444186 0.69649349 1 C C4 1 0.63304306 0.56998224 0.92488978 1 C C5 1 0.20320841 0.94571959 0.33520514 1 C C6 1 0.53323868 0.85472767 0.65587287 1 C C7 1 0.80980337 0.25472896 0.90843246 1 C C8 1 1.01450382 0.48007607 0.01447763 1 C C9 1 0.29167711 0.17927622 0.34324655 1 C C10 1 0.23989549 0.15571162 0.85727646 1 C C11 1 0.48053497 0.60890387 0.36663162 1 C C12 1 0.85572499 0.28307457 0.32800628 1 C C13 1 -0.03731030 0.49944041 0.26338053 1 C C14 1 1.03834220 -0.07073716 0.77658896 1 C C15 1 -0.18624225 0.83670758 -0.01062539 1

C-145389-5770-19

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.81257000 _cell_length_b 4.21100000 _cell_length_c 4.85449000 _cell_angle_alpha 90.06658000 _cell_angle_beta 52.26969000 _cell_angle_gamma 73.46201000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 57.48865738 _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 0.45234805 0.70637501 0.29572995 1 C C1 1 0.45653453 0.03865353 0.79365546 1 C C2 1 0.45654736 0.53865582 0.54367125 1 C C3 1 0.45247153 1.20636111 0.54567119 1 C C4 1 0.45661812 1.03865456 0.29363821 1 C C5 1 0.45665801 0.53863963 1.04359670 1 C C6 1 0.45238793 0.20636009 0.04568844 1 C C7 1 0.45245870 0.70635882 0.79565540 1

C-126183-8981-9

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48200000 _cell_length_b 3.68955000 _cell_length_c 4.21993000 _cell_angle_alpha 75.18145000 _cell_angle_beta 89.95284000 _cell_angle_gamma 109.66510000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 35.01905513 _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 0.29845037 0.05965844 0.46223559 1 C C1 1 -0.02472440 0.41746377 0.76038421 1 C C2 1 1.10102210 0.66166470 0.38702330 1 C C3 1 0.77854927 1.02061896 0.68413020 1 C C4 1 0.55401775 0.57486660 0.89090892 1 C C5 1 0.52294881 0.50551544 0.25588068 1

C-53822-9555-23

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.30327000 _cell_length_b 4.30325000 _cell_length_c 4.76782000 _cell_angle_alpha 90.00296000 _cell_angle_beta 89.96871000 _cell_angle_gamma 99.13616000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C14 _cell_volume 87.17062592 _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 0.66812770 0.74474554 0.20536991 1 C C1 1 1.00813068 0.19907414 0.47702816 1 C C2 1 0.14121012 0.55094989 0.45382444 1 C C3 1 0.00469881 0.68685654 0.70496062 1 C C4 1 1.00598130 0.68607529 0.20504556 1 C C5 1 0.47908780 0.95285093 0.70519858 1 C C6 1 0.14104163 0.55096248 0.95624086 1 C C7 1 0.73838971 0.21261946 0.70521788 1 C C8 1 0.49212885 0.68399828 0.47718599 1 C C9 1 0.49201441 0.68392748 0.93416923 1 C C10 1 0.66515176 0.53634796 0.70524913 1 C C11 1 0.00797964 0.19900275 -0.06579343 1 C C12 1 0.94544510 1.02314240 0.20535536 1 C C13 1 0.15466599 1.02584405 0.70528291 1

C-170906-4496-5

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48067000 _cell_length_b 2.48100000 _cell_length_c 8.17897000 _cell_angle_alpha 90.01209000 _cell_angle_beta 89.99754000 _cell_angle_gamma 59.97838000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 43.58432598 _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 0.01932700 0.11917753 0.16260073 1 C C1 1 1.01902112 0.11923820 -0.02337866 1 C C2 1 1.01901611 0.11933953 0.66256282 1 C C3 1 0.68574814 0.78584678 0.91394503 1 C C4 1 0.35258859 0.45258905 0.22510086 1 C C5 1 0.68573282 0.78594992 0.72506583 1 C C6 1 0.01916416 0.11933269 0.47659489 1 C C7 1 0.35246294 0.45270299 0.41395311 1

C-134195-9130-4

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48336000 _cell_length_b 5.22928000 _cell_length_c 3.82506000 _cell_angle_alpha 80.84624000 _cell_angle_beta 71.05546000 _cell_angle_gamma 89.95421000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 46.31517482 _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 0.75051835 1.01224893 0.79551937 1 C C1 1 -0.21090152 0.73283360 0.72300342 1 C C2 1 0.12393125 0.33862375 0.05000870 1 C C3 1 0.00219800 0.78720540 0.29476992 1 C C4 1 0.54870767 0.95219404 0.19960044 1 C C5 1 1.17846764 0.62557784 0.94525300 1 C C6 1 0.51287636 0.23149828 0.27234372 1 C C7 1 0.29720815 0.17716736 0.70046615 1

C-75999-4861-53

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.43461000 _cell_length_b 4.85804000 _cell_length_c 5.49036000 _cell_angle_alpha 52.55511000 _cell_angle_beta 68.92379000 _cell_angle_gamma 82.40011000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 67.40355232 _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 0.70066622 1.04368445 0.75555142 1 C C1 1 0.95583716 0.60401768 0.61089220 1 C C2 1 -0.03983270 0.83977372 -0.03117383 1 C C3 1 0.33969813 0.84693583 0.30898818 1 C C4 1 0.62539571 0.60451539 0.28000583 1 C C5 1 0.55704927 0.09904574 0.30610010 1 C C6 1 0.25049754 0.03854583 -0.01493968 1 C C7 1 0.63008755 0.84054380 0.63782568 1 C C8 1 1.02821774 0.34511318 -0.05759250 1 C C9 1 0.33433043 0.40525802 0.26397041 1 C C10 1 0.88334825 0.40056138 0.49380327 1 C C11 1 0.24600419 0.59717898 -0.06050447 1

C-73651-4102-37

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.44884000 _cell_length_b 3.37013000 _cell_length_c 7.57203000 _cell_angle_alpha 79.02882000 _cell_angle_beta 80.65698000 _cell_angle_gamma 68.66694000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 56.84857717 _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 0.25563745 0.53743315 0.88131424 1 C C1 1 -0.12876859 0.59645939 0.59301332 1 C C2 1 -0.04023523 0.61169340 0.40095508 1 C C3 1 0.80957048 0.33705461 -0.02713177 1 C C4 1 1.01760307 -0.12453426 1.02072539 1 C C5 1 0.32798802 0.59056650 0.68494784 1 C C6 1 0.57107289 0.67531471 0.11277961 1 C C7 1 0.50137781 0.61985020 0.30919100 1

C-170896-9077-38

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.14240000 _cell_length_b 3.41953000 _cell_length_c 5.01348000 _cell_angle_alpha 111.52750000 _cell_angle_beta 89.97530000 _cell_angle_gamma 127.31050000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 50.12269899 _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 0.20713973 0.49390750 0.70606567 1 C C1 1 0.08760724 -0.16123569 0.79258656 1 C C2 1 0.87941571 0.83876389 0.04265083 1 C C3 1 0.41533126 0.49390791 0.95600140 1 C C4 1 0.87941571 0.83876389 0.54265083 1 C C5 1 0.08760724 0.83876431 0.29258656 1 C C6 1 0.20713973 0.49390750 0.20606567 1 C C7 1 0.41533126 0.49390791 0.45600140 1

C-80205-231-9

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.24986000 _cell_length_b 2.99579000 _cell_length_c 4.79877000 _cell_angle_alpha 72.80571000 _cell_angle_beta 84.35186000 _cell_angle_gamma 73.66396000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 56.00182169 _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 0.69282595 0.20599913 -0.11234805 1 C C1 1 0.19289591 0.06585710 0.14349933 1 C C2 1 0.70460021 0.79554919 0.40108598 1 C C3 1 0.86781438 1.01389078 0.14292286 1 C C4 1 0.36782408 0.15298938 0.88660721 1 C C5 1 0.20600453 0.20645388 0.62474598 1 C C6 1 0.85620334 0.42369910 0.62874224 1 C C7 1 0.35505500 1.01704045 0.40372634 1

C-13925-8845-33

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.51666000 _cell_length_b 3.31955000 _cell_length_c 3.51803000 _cell_angle_alpha 90.01510000 _cell_angle_beta 120.03006000 _cell_angle_gamma 89.99146000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 35.55560901 _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 0.36852438 0.05335595 0.40589825 1 C C1 1 0.59997710 0.88803646 0.17369314 1 C C2 1 0.67312742 0.38803867 0.70994406 1 C C3 1 -0.09484065 0.22058062 0.17382747 1 C C4 1 0.90458421 0.55338065 0.47789112 1 C C5 1 0.36793084 0.72062044 0.70976677 1

C-106885-2076-17

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43262000 _cell_length_b 4.22719000 _cell_length_c 4.81579000 _cell_angle_alpha 82.25586000 _cell_angle_beta 104.59209000 _cell_angle_gamma 106.70691000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 45.79724761 _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 0.95850812 0.19852219 0.72806607 1 C C1 1 0.59080098 0.67109622 0.51681408 1 C C2 1 0.20329718 0.14566068 0.26903355 1 C C3 1 0.12770762 0.56338463 0.69990177 1 C C4 1 0.74010711 1.03795373 0.45226326 1 C C5 1 0.37252542 0.51060661 0.24083058 1 C C6 1 0.35546590 0.73655124 0.98139685 1 C C7 1 0.97511196 0.97249309 0.98723715 1

C-72754-2980-12

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.04013000 _cell_length_b 2.43003000 _cell_length_c 6.51042000 _cell_angle_alpha 90.21657000 _cell_angle_beta 105.34413000 _cell_angle_gamma 113.16204000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 42.32667313 _cell_formula_units_Z 6 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C C0 1 1.12672056 0.06003147 0.05585448 1 C C1 1 0.79153116 0.39251772 0.72307425 1 C C2 1 1.24078395 0.61699555 0.16727942 1 C C3 1 0.90775580 0.95051473 0.83346069 1 C C4 1 0.57190199 0.28255558 0.50077517 1 C C5 1 0.45690723 0.72500434 0.38983359 1

C-90835-6350-2

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47523000 _cell_length_b 4.16088000 _cell_length_c 6.89259000 _cell_angle_alpha 107.60686000 _cell_angle_beta 100.34104000 _cell_angle_gamma 89.99915000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 66.45156550 _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 0.20371632 0.68690973 1.00020390 1 C C1 1 0.54104013 0.52587652 0.67466435 1 C C2 1 0.75936769 0.24265140 0.11077912 1 C C3 1 0.86939231 0.22659786 0.33267555 1 C C4 1 0.09267451 0.07833151 0.77841668 1 C C5 1 1.20388404 0.06259257 1.00035599 1 C C6 1 0.42096996 0.40847752 0.43613091 1 C C7 1 0.54056117 0.89675527 0.67498952 1 C C8 1 0.42097881 0.77906047 0.43634322 1 C C9 1 -0.13061573 0.85788572 0.33297136 1 C C10 1 0.75918383 0.61812691 0.11095196 1 C C11 1 0.09352036 0.44739502 0.77818125 1

C-150739-4923-53

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.29926000 _cell_length_b 5.38125000 _cell_length_c 6.52769000 _cell_angle_alpha 106.99012000 _cell_angle_beta 84.35469000 _cell_angle_gamma 76.93753000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C18 _cell_volume 106.27275513 _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 0.59783515 0.24247521 0.21372154 1 C C1 1 0.73800650 0.91378941 0.66543234 1 C C2 1 0.80515064 0.45779170 0.30182003 1 C C3 1 0.53010526 0.16143262 0.61048100 1 C C4 1 0.38042360 0.16302682 0.39127569 1 C C5 1 0.15043854 0.51521768 0.96848091 1 C C6 1 0.11405060 0.26976415 0.79106486 1 C C7 1 0.37726081 0.79807426 0.72720966 1 C C8 1 1.01012634 1.03058977 0.84433830 1 C C9 1 0.77460464 0.37348206 0.68042877 1 C C10 1 0.88185335 0.00197474 1.05645629 1 C C11 1 0.00133825 0.42269658 0.49254566 1 C C12 1 0.49549155 0.61905413 0.85592383 1 C C13 1 0.14204732 0.69084111 0.54497535 1 C C14 1 0.21567075 0.45358036 0.17100816 1 C C15 1 0.35096669 0.89378653 0.23883888 1 C C16 1 0.36273806 0.67050682 0.32793278 1 C C17 1 0.72166165 0.75678546 1.03274216 1

C-193954-5904-3

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.42560000 _cell_length_b 4.21645000 _cell_length_c 4.21638000 _cell_angle_alpha 90.18903000 _cell_angle_beta 89.94467000 _cell_angle_gamma 90.02035000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 43.12243640 _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 0.10055721 -0.12197795 0.65138352 1 C C1 1 0.10046666 0.47063281 0.24221666 1 C C2 1 1.10040241 0.81823366 0.30349810 1 C C3 1 0.60041959 0.90480333 0.80744721 1 C C4 1 0.60052834 0.31449740 0.21534246 1 C C5 1 0.60054109 0.96657804 0.15512624 1

C-47636-5638-22

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.49033000 _cell_length_b 4.28235000 _cell_length_c 6.56619000 _cell_angle_alpha 98.24904000 _cell_angle_beta 100.85742000 _cell_angle_gamma 87.78680000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 68.05501949 _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 0.33199908 0.14007344 0.46825023 1 C C1 1 0.66822911 0.74240252 0.69268717 1 C C2 1 0.14396159 0.26917529 0.80707713 1 C C3 1 0.31407133 0.81013711 0.01592508 1 C C4 1 0.68557834 0.64372344 0.45570479 1 C C5 1 0.58289176 0.11213764 0.69853679 1 C C6 1 0.89303474 0.83075809 0.14923297 1 C C7 1 0.79658583 0.19633996 0.15680437 1 C C8 1 0.14104504 0.79418462 0.37398195 1 C C9 1 0.78818048 0.29949559 0.38949488 1 C C10 1 0.20779654 0.62964708 0.80094127 1 C C11 1 1.24492027 0.17698501 1.02260138 1

C-130262-6085-45

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48408000 _cell_length_b 7.40709000 _cell_length_c 8.29759000 _cell_angle_alpha 72.32988000 _cell_angle_beta 96.81063000 _cell_angle_gamma 78.90235000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C24 _cell_volume 140.16908995 _cell_formula_units_Z 24 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C C0 1 0.55078927 0.73315210 0.99995663 1 C C1 1 0.52170033 0.58009719 0.76276418 1 C C2 1 -0.00674626 0.36661789 0.43395405 1 C C3 1 0.96237344 0.48087546 0.55283555 1 C C4 1 -0.15855831 0.89160032 0.74692807 1 C C5 1 0.10604952 -0.01952339 0.45452869 1 C C6 1 0.13666840 0.65850219 0.10575359 1 C C7 1 0.12145557 0.80591987 0.23518193 1 C C8 1 0.61802368 1.01182704 0.55649468 1 C C9 1 -0.13657330 0.35896619 0.26376824 1 C C10 1 0.20286299 0.28274918 0.69353546 1 C C11 1 0.75705219 0.23672325 0.80126835 1 C C12 1 0.44496468 0.75848156 0.80868887 1 C C13 1 0.27938128 0.33565258 0.02445806 1 C C14 1 0.96992084 0.14319937 0.27753529 1 C C15 1 0.21253948 0.78582743 0.42714227 1 C C16 1 0.52516687 0.93003424 0.15735984 1 C C17 1 0.71525155 0.37397255 0.90818102 1 C C18 1 0.27924853 0.44277934 0.16136178 1 C C19 1 0.44003697 0.94279937 0.97716475 1 C C20 1 0.86004852 0.01844137 0.87587978 1 C C21 1 0.43964656 0.12773505 0.17722583 1 C C22 1 0.31827214 0.20512624 0.55546718 1 C C23 1 0.40716655 0.59501070 0.57168800 1

C-73637-6506-49

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.55625000 _cell_length_b 5.66192000 _cell_length_c 4.60935000 _cell_angle_alpha 119.43865000 _cell_angle_beta 106.32447000 _cell_angle_gamma 103.25712000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 50.07806225 _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 1.03452644 0.74448058 0.13901806 1 C C1 1 0.39825198 1.10674312 0.50529588 1 C C2 1 0.33778728 0.78927253 0.70277263 1 C C3 1 -0.00645932 0.28063439 0.52240912 1 C C4 1 1.05521063 0.59853385 0.32573927 1 C C5 1 0.54640344 0.08025297 0.82755326 1 C C6 1 0.84582085 0.30749682 0.20057027 1 C C7 1 0.35761620 0.64280956 0.88896410 1

C-106875-7579-42

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47298000 _cell_length_b 3.28765000 _cell_length_c 6.57188000 _cell_angle_alpha 81.85131000 _cell_angle_beta 112.14347000 _cell_angle_gamma 112.13444000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 45.84304299 _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 0.35113774 0.92267832 0.93324600 1 C C1 1 0.98959182 0.56183112 0.75309529 1 C C2 1 -0.01011695 0.20139579 0.93311598 1 C C3 1 -0.01008729 0.20127309 0.43312172 1 C C4 1 -0.01039209 0.56170798 0.25311103 1 C C5 1 0.35110147 0.56197030 1.11378320 1 C C6 1 0.35116082 0.92256954 0.43323580 1 C C7 1 0.35106408 0.56196216 0.61377208 1

C-134219-5441-24

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.45632000 _cell_length_b 3.66401000 _cell_length_c 6.45358000 _cell_angle_alpha 105.47351000 _cell_angle_beta 101.00555000 _cell_angle_gamma 70.45005000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 52.41848870 _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 0.83848803 0.46973200 0.52785213 1 C C1 1 0.82530167 0.25042539 0.28303126 1 C C2 1 0.20056320 0.41413916 0.19597008 1 C C3 1 0.61344977 0.87145636 0.47866771 1 C C4 1 1.10582039 0.36724300 0.95872980 1 C C5 1 0.46351740 0.30594754 0.61504271 1 C C6 1 0.05085221 0.84866886 0.33219391 1 C C7 1 0.55909964 0.35252219 0.85238711 1

C-80164-8806-40

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47359000 _cell_length_b 4.80347000 _cell_length_c 6.43390000 _cell_angle_alpha 69.45822000 _cell_angle_beta 67.39421000 _cell_angle_gamma 75.09142000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 65.42008360 _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 0.60685527 0.72590147 -0.00914105 1 C C1 1 -0.28179590 0.94765170 0.26898282 1 C C2 1 0.80020459 0.86379919 0.72726870 1 C C3 1 0.27278867 0.05909314 0.65791585 1 C C4 1 0.94027105 0.39248612 0.32453340 1 C C5 1 1.05035587 0.61426654 0.60276825 1 C C6 1 0.38408166 0.28103424 0.93569576 1 C C7 1 0.35835714 -0.02476315 0.11558229 1 C C8 1 1.02394536 0.30843221 0.78264943 1 C C9 1 -0.30925294 0.64181039 0.44941482 1 C C10 1 0.46808217 0.19715046 0.39366670 1 C C11 1 1.13433947 0.53057409 0.06023614 1

C-126147-4024-47

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.31837000 _cell_length_b 3.51539000 _cell_length_c 3.51863000 _cell_angle_alpha 59.99091000 _cell_angle_beta 89.99821000 _cell_angle_gamma 90.00071000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 35.54371080 _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 0.40787007 0.56581127 0.68957621 1 C C1 1 0.24058210 0.02938248 0.45757375 1 C C2 1 0.74064904 0.56623699 0.99336709 1 C C3 1 0.90783592 1.02997865 0.76132184 1 C C4 1 0.07536292 0.26105341 -0.00634774 1 C C5 1 0.57528944 0.33436108 0.45751115 1

C-28258-8310-9

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.42999000 _cell_length_b 2.42997000 _cell_length_c 8.73604000 _cell_angle_alpha 83.26414000 _cell_angle_beta 74.39164000 _cell_angle_gamma 59.97250000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 43.00491589 _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 0.34126102 0.94916302 0.24068972 1 C C1 1 0.30423092 0.55936808 0.90938016 1 C C2 1 0.61295319 0.60928885 0.57427862 1 C C3 1 0.94720742 -0.05715325 0.57356939 1 C C4 1 0.97034773 0.22616280 -0.08985062 1 C C5 1 0.67543891 0.28232591 0.23993073 1

C-170378-1288-5

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.58328000 _cell_length_b 5.49166000 _cell_length_c 3.64632000 _cell_angle_alpha 109.50265000 _cell_angle_beta 89.52578000 _cell_angle_gamma 118.45098000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 42.15618353 _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 0.03538510 0.48484983 0.39669176 1 C C1 1 0.34419361 0.79561789 0.55321652 1 C C2 1 -0.15465759 0.29388998 0.60869105 1 C C3 1 0.53457684 0.98602651 -0.04377648 1 C C4 1 0.53492165 -0.01374641 0.34091906 1 C C5 1 0.84550628 0.29437178 0.99349509 1

C-148225-7911-11

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.53312000 _cell_length_b 3.76688000 _cell_length_c 5.05310000 _cell_angle_alpha 89.93804000 _cell_angle_beta 89.92684000 _cell_angle_gamma 89.78471000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 48.21606572 _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 0.22141176 0.13183575 0.25315037 1 C C1 1 0.71872099 0.62705875 0.41250748 1 C C2 1 0.72090536 0.42916771 0.87333498 1 C C3 1 0.71855905 0.75227508 0.68932417 1 C C4 1 0.72012106 0.23834831 0.41281187 1 C C5 1 0.21999791 0.73360108 0.25255775 1 C C6 1 0.72024481 1.10846330 0.68904640 1 C C7 1 0.22112495 0.42992233 0.04381377 1

C-145302-9438-23

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47921000 _cell_length_b 4.95457000 _cell_length_c 6.31404000 _cell_angle_alpha 78.68072000 _cell_angle_beta 89.98559000 _cell_angle_gamma 59.96377000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 65.39649279 _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 1.05931147 0.28365477 0.33172661 1 C C1 1 0.75429532 0.58934223 0.41546993 1 C C2 1 0.20017296 0.64422148 0.75030250 1 C C3 1 0.97653865 0.36561752 0.08427544 1 C C4 1 0.83898245 0.50579431 0.66645802 1 C C5 1 0.05932023 0.78363173 0.33172133 1 C C6 1 0.75429824 1.08936125 0.41546954 1 C C7 1 0.83900987 0.00581201 0.66647136 1 C C8 1 0.28258544 0.55996948 1.00111609 1 C C9 1 -0.02342347 0.86559531 0.08426890 1 C C10 1 0.20023184 0.14421328 0.75034760 1 C C11 1 0.28262070 0.05996543 1.00115698 1

C-134193-3339-49

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.28292000 _cell_length_b 3.30967000 _cell_length_c 4.82553000 _cell_angle_alpha 102.44676000 _cell_angle_beta 102.43304000 _cell_angle_gamma 79.86147000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 49.53413692 _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 1.12240623 0.06880529 0.86206249 1 C C1 1 0.59013823 0.84270950 0.40309934 1 C C2 1 0.16910925 0.38934952 0.68844762 1 C C3 1 0.80617360 0.75216557 0.68848363 1 C C4 1 0.26315675 0.16900060 0.40319271 1 C C5 1 0.48510437 0.70578016 0.86237618 1 C C6 1 0.70560132 0.61147197 0.14753929 1 C C7 1 0.03200035 0.28457998 0.14745594 1

C-170910-1502-67

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48450000 _cell_length_b 3.82380000 _cell_length_c 5.78147000 _cell_angle_alpha 89.96988000 _cell_angle_beta 115.44482000 _cell_angle_gamma 108.96103000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 46.28017458 _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 0.51027429 0.17103862 0.07653550 1 C C1 1 1.25087894 0.76780937 0.01839198 1 C C2 1 0.22169922 0.26515337 0.24159333 1 C C3 1 0.20956315 0.91547475 0.40409848 1 C C4 1 0.53891957 0.67323032 0.85320278 1 C C5 1 0.49137948 0.69251624 0.29786419 1 C C6 1 0.26868318 0.24498915 0.79651320 1 C C7 1 0.55062556 0.02251958 0.69038135 1

C-177276-5156-19

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48457000 _cell_length_b 4.08751000 _cell_length_c 4.67675000 _cell_angle_alpha 96.70348000 _cell_angle_beta 74.54540000 _cell_angle_gamma 90.00197000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 45.44142029 _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 0.72435263 0.12962177 0.66799675 1 C C1 1 0.26888928 0.29977415 0.58166483 1 C C2 1 -0.05810691 0.59278919 0.23771179 1 C C3 1 0.21087595 0.65573312 0.69657459 1 C C4 1 0.44082999 0.36798471 0.24004930 1 C C5 1 1.05155141 0.83519858 0.01153077 1 C C6 1 0.55236094 0.06181304 0.00967590 1 C C7 1 0.78343571 0.77409853 0.55265087 1

C-53838-1497-16

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48334000 _cell_length_b 3.73903000 _cell_length_c 5.91262000 _cell_angle_alpha 129.20454000 _cell_angle_beta 114.85757000 _cell_angle_gamma 89.98442000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 35.74429620 _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 0.11937922 0.35633838 0.50137009 1 C C1 1 0.70952041 0.94650902 0.09190200 1 C C2 1 0.61973787 0.11981719 0.50167082 1 C C3 1 0.91474662 0.14785984 0.79710445 1 C C4 1 0.41440841 0.91823358 0.79682752 1 C C5 1 0.20995116 0.70997169 1.09223742 1

C-72720-4972-4

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.46759000 _cell_length_b 5.45081000 _cell_length_c 6.48662000 _cell_angle_alpha 112.47950000 _cell_angle_beta 79.03294000 _cell_angle_gamma 103.09172000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C14 _cell_volume 78.00031250 _cell_formula_units_Z 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C C0 1 1.09686069 0.44115400 0.43649886 1 C C1 1 0.16383249 0.36973843 0.97931456 1 C C2 1 0.25444177 0.16163373 0.23081628 1 C C3 1 0.67072376 0.87633644 0.63946893 1 C C4 1 0.73238666 0.74847918 0.26839859 1 C C5 1 0.93060622 0.42424176 0.66822274 1 C C6 1 0.27139928 -0.06834254 0.32912387 1 C C7 1 0.32215666 0.29274917 0.71971251 1 C C8 1 -0.02677128 0.69024919 0.86769077 1 C C9 1 0.24608826 0.00786842 0.58831620 1 C C10 1 0.81877960 0.13914583 0.07719908 1 C C11 1 0.74902533 0.55295511 0.03989445 1 C C12 1 0.64823410 0.61010888 0.43976177 1 C C13 1 0.58698227 0.85933160 0.87076771 1

C-136219-6599-2

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.45042000 _cell_length_b 4.38706000 _cell_length_c 5.68341000 _cell_angle_alpha 97.55623000 _cell_angle_beta 90.03228000 _cell_angle_gamma 106.25579000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 58.10067533 _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 0.61868388 0.73095356 0.43434165 1 C C1 1 0.43206789 0.35719566 0.39329073 1 C C2 1 0.86962014 0.23420372 0.24750284 1 C C3 1 -0.07280320 0.34437869 0.76640515 1 C C4 1 0.18123937 0.85419511 0.58063740 1 C C5 1 0.36218783 0.21527281 0.62760814 1 C C6 1 1.12365792 0.74412215 0.06109126 1 C C7 1 1.10443523 0.70032550 0.79534210 1 C C8 1 0.68909269 0.87325828 0.19999170 1 C C9 1 0.94703516 0.38814371 0.03230093 1

C-28224-863-12

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48134000 _cell_length_b 4.84497000 _cell_length_c 3.69047000 _cell_angle_alpha 122.65602000 _cell_angle_beta 109.72739000 _cell_angle_gamma 75.01177000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 34.99717616 _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 0.35064566 0.74120773 0.86536999 1 C C1 1 0.77233544 0.61034718 0.57786264 1 C C2 1 0.22489739 0.11424436 -0.00545019 1 C C3 1 0.80338817 0.24526361 0.28231742 1 C C4 1 0.54789970 0.81701081 0.33881741 1 C C5 1 0.02797524 1.03883899 0.52167292 1

C-172928-8845-41

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.45820000 _cell_length_b 3.39475000 _cell_length_c 5.93810000 _cell_angle_alpha 117.03899000 _cell_angle_beta 78.22851000 _cell_angle_gamma 110.98269000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 41.15954258 _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 0.36877314 0.45619499 0.78993196 1 C C1 1 0.76940818 0.38343696 0.91763112 1 C C2 1 0.60032513 0.85132194 0.72424380 1 C C3 1 0.73205518 0.59571027 0.19356309 1 C C4 1 0.19819284 -0.07746400 0.59629347 1 C C5 1 0.22258542 0.70409743 0.32032705 1

C-92130-9945-21

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47838000 _cell_length_b 2.47783000 _cell_length_c 6.31131000 _cell_angle_alpha 101.28275000 _cell_angle_beta 89.99623000 _cell_angle_gamma 59.98708000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 32.69265499 _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 -0.03488516 0.44967282 0.04263702 1 C C1 1 0.10881655 0.16902352 0.62404246 1 C C2 1 0.65983482 0.05993702 -0.04112861 1 C C3 1 0.19144121 0.00255366 0.37311941 1 C C4 1 0.88463586 0.61437669 0.29010458 1 C C5 1 0.74688441 0.89105969 0.70779985 1

C-90804-2418-39

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48756000 _cell_length_b 4.30418000 _cell_length_c 6.57757000 _cell_angle_alpha 70.88147000 _cell_angle_beta 100.89201000 _cell_angle_gamma 89.99139000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 65.19600747 _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 0.15675217 0.90200481 0.80002688 1 C C1 1 0.28259170 0.77702404 0.05035589 1 C C2 1 0.49038749 0.90190970 0.46698891 1 C C3 1 0.65655137 0.40199113 0.79990554 1 C C4 1 0.82374139 0.90186044 0.13396934 1 C C5 1 0.61585912 0.77687224 0.71685299 1 C C6 1 0.44945347 0.27667685 0.38393842 1 C C7 1 0.99016724 0.40193777 0.46681503 1 C C8 1 0.32355475 0.40185672 0.13382932 1 C C9 1 0.94962968 0.77666951 0.38408964 1 C C10 1 0.78241845 0.27700599 0.05023997 1 C C11 1 1.11565719 0.27688959 0.71669247 1

C-136206-8828-22

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.80297000 _cell_length_b 2.46219000 _cell_length_c 7.44689000 _cell_angle_alpha 99.52012000 _cell_angle_beta 93.34778000 _cell_angle_gamma 108.86927000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 64.60447371 _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 0.63492397 0.62986950 0.70257516 1 C C1 1 0.70276099 0.76642996 0.90375353 1 C C2 1 0.60887011 0.07080824 0.61093926 1 C C3 1 -0.09342989 1.06110226 0.29424861 1 C C4 1 0.42248881 0.23990509 0.13487899 1 C C5 1 0.91583623 0.41057959 0.98081106 1 C C6 1 0.32942460 0.29314456 0.33225827 1 C C7 1 -0.17730562 0.46159764 0.17782519 1 C C8 1 0.54229356 -0.06150424 0.40923484 1 C C9 1 0.33843204 0.63951431 0.01800699 1

C-130544-211-23

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.49059000 _cell_length_b 4.65635000 _cell_length_c 5.94866000 _cell_angle_alpha 76.99251000 _cell_angle_beta 77.84746000 _cell_angle_gamma 57.71006000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 56.47976287 _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 0.23065163 0.63502189 0.57070205 1 C C1 1 0.22011222 0.42578497 0.01087912 1 C C2 1 -0.04023161 0.19142396 1.00065516 1 C C3 1 0.92052017 0.49121984 0.47925733 1 C C4 1 0.28618598 0.96648996 0.79880467 1 C C5 1 0.89486723 0.65042106 0.21240243 1 C C6 1 0.26300684 0.12456035 0.53161535 1 C C7 1 0.01893263 0.72728532 0.81113456 1 C C8 1 0.16244485 0.88939601 0.20032377 1 C C9 1 0.95196016 -0.01927936 0.44096265 1

C-170894-4901-61

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.42594000 _cell_length_b 4.14539000 _cell_length_c 6.33865000 _cell_angle_alpha 110.69460000 _cell_angle_beta 79.03637000 _cell_angle_gamma 89.92248000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 58.37971705 _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 0.47375090 0.17680153 0.94472140 1 C C1 1 0.14832024 0.79383409 0.59963397 1 C C2 1 0.69112220 0.24781446 0.52347808 1 C C3 1 0.17586040 0.41943341 0.55503533 1 C C4 1 0.37471546 0.48751336 0.14049461 1 C C5 1 0.82570991 0.63177803 0.23961178 1 C C6 1 0.02437465 0.03339659 0.84460573 1 C C7 1 0.70655844 0.87485622 0.48307860 1

C-172939-8068-33

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47277000 _cell_length_b 4.62266000 _cell_length_c 6.07075000 _cell_angle_alpha 98.44807000 _cell_angle_beta 118.34404000 _cell_angle_gamma 100.39598000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 57.86260159 _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 0.82035656 0.61041647 0.61667810 1 C C1 1 0.83573526 0.33598861 0.72559760 1 C C2 1 0.39688786 1.02483507 0.52626264 1 C C3 1 0.47762438 0.58235030 0.31870494 1 C C4 1 0.66195672 0.93668363 0.35895335 1 C C5 1 0.53810780 0.31995813 0.88964720 1 C C6 1 0.47283428 0.80393629 0.70072024 1 C C7 1 0.73620800 0.02043818 -0.03769461 1 C C8 1 0.46739072 0.07227278 0.13531216 1 C C9 1 0.77159012 0.42585863 0.18732618 1

C-170364-9439-6

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.46896000 _cell_length_b 3.23318000 _cell_length_c 5.16182000 _cell_angle_alpha 86.37814000 _cell_angle_beta 89.97541000 _cell_angle_gamma 67.65475000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 38.02209345 _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 -0.13237654 0.82094646 0.79286673 1 C C1 1 0.17392309 0.20867050 0.41909268 1 C C2 1 0.19907009 0.15794257 0.16527388 1 C C3 1 0.70007053 0.15592576 1.01218587 1 C C4 1 0.67321377 0.20976077 0.57223762 1 C C5 1 0.50543487 0.54409924 0.78958732 1

C-134191-3585-2

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.42913000 _cell_length_b 4.16724000 _cell_length_c 6.14134000 _cell_angle_alpha 69.63593000 _cell_angle_beta 78.59739000 _cell_angle_gamma 89.97751000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 56.97307740 _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 0.31304821 0.66728775 0.45685729 1 C C1 1 0.95297993 0.47609514 0.17723451 1 C C2 1 0.10825374 0.16879191 0.87953088 1 C C3 1 0.76630858 0.72106894 0.55298033 1 C C4 1 0.40456878 0.52976559 0.27348607 1 C C5 1 0.64008364 0.70183553 0.80584191 1 C C6 1 0.62171308 0.02808642 0.85055096 1 C C7 1 0.08125454 0.49466862 0.92462863 1

C-40132-5024-34

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.51241000 _cell_length_b 4.62630000 _cell_length_c 5.71384000 _cell_angle_alpha 62.92044000 _cell_angle_beta 85.86181000 _cell_angle_gamma 81.53713000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 58.48752121 _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 0.37194639 0.78780903 -0.01612626 1 C C1 1 0.45168229 0.76314858 0.51229250 1 C C2 1 -0.01364157 0.37242146 0.92336901 1 C C3 1 -0.10454740 0.65732149 0.15596223 1 C C4 1 0.44576052 0.59480968 0.81747239 1 C C5 1 1.21128133 0.27711233 0.56615895 1 C C6 1 1.19257784 0.13427734 0.82357306 1 C C7 1 0.41060000 0.14068741 0.37831036 1 C C8 1 -0.01487679 0.63283608 0.42842009 1 C C9 1 0.92338569 0.29476711 0.21034078 1

C-176673-628-13

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.27665000 _cell_length_b 4.24163000 _cell_length_c 3.63104000 _cell_angle_alpha 89.91944000 _cell_angle_beta 75.45686000 _cell_angle_gamma 49.48725000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 36.22975910 _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 0.63935127 0.08728776 0.87433550 1 C C1 1 0.21418660 0.29949814 0.63778893 1 C C2 1 0.63943133 0.72589881 0.87471107 1 C C3 1 0.42742518 0.67094099 0.25644825 1 C C4 1 0.21440260 0.93826729 0.63822309 1 C C5 1 0.42619073 0.35484651 0.25599306 1

C-130544-211-12

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.56450000 _cell_length_b 2.47932000 _cell_length_c 5.72790000 _cell_angle_alpha 77.54220000 _cell_angle_beta 89.26885000 _cell_angle_gamma 89.95429000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 35.55877452 _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 0.45189911 -0.02527426 0.87945035 1 C C1 1 0.95822413 0.62856012 0.57443494 1 C C2 1 0.95823910 1.05595513 0.71871404 1 C C3 1 0.94354330 0.31750120 0.19431439 1 C C4 1 0.44794096 0.39735410 0.03386229 1 C C5 1 0.94495001 0.74531940 0.33931100 1

C-193924-4401-34

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.27142000 _cell_length_b 3.27220000 _cell_length_c 3.63342000 _cell_angle_alpha 75.45369000 _cell_angle_beta 75.44305000 _cell_angle_gamma 80.81692000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 36.24581251 _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 0.93731871 0.17915081 0.94278102 1 C C1 1 0.57693737 0.54075991 0.94313584 1 C C2 1 0.36303598 0.32974487 0.70585489 1 C C3 1 0.30850606 0.59597574 0.32423257 1 C C4 1 0.72429077 0.96794977 0.70568339 1 C C5 1 -0.00904970 -0.08767030 0.32421159 1

C-126175-5026-19

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.42919000 _cell_length_b 3.98094000 _cell_length_c 5.70115000 _cell_angle_alpha 52.97735000 _cell_angle_beta 100.13655000 _cell_angle_gamma 88.52614000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 42.71814668 _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 0.55158696 0.68359543 -0.00047602 1 C C1 1 0.33062896 0.57336645 0.55734296 1 C C2 1 -0.00308593 0.90687396 0.89069965 1 C C3 1 0.66328225 0.23956114 0.22317395 1 C C4 1 0.21858984 1.01734964 0.33351367 1 C C5 1 0.88569572 0.35078347 0.66710759 1

C-28230-7089-4

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.46416000 _cell_length_b 3.32599000 _cell_length_c 6.03414000 _cell_angle_alpha 120.54044000 _cell_angle_beta 100.37929000 _cell_angle_gamma 69.80472000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 39.97437182 _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 0.63965930 0.69412049 0.96893561 1 C C1 1 0.16746412 0.51516354 0.84632212 1 C C2 1 0.79375627 0.86335131 0.44805850 1 C C3 1 0.20971341 0.15955404 0.57298343 1 C C4 1 0.01924407 0.34222222 0.36720831 1 C C5 1 0.60282854 1.04650121 0.24252103 1

C-41264-888-30

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.46167000 _cell_length_b 3.39595000 _cell_length_c 6.06289000 _cell_angle_alpha 109.96305000 _cell_angle_beta 101.69910000 _cell_angle_gamma 111.29554000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 41.18011411 _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 0.09190727 0.20421831 0.40864442 1 C C1 1 0.46424967 0.75229517 0.60418185 1 C C2 1 0.31751076 1.05893366 1.00644881 1 C C3 1 0.93440924 0.81781726 0.47800377 1 C C4 1 0.56035745 0.26870556 0.28188447 1 C C5 1 0.70617072 -0.03837546 -0.12020591 1

C-102922-4323-39

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.45863000 _cell_length_b 4.54564000 _cell_length_c 7.79590000 _cell_angle_alpha 100.35980000 _cell_angle_beta 118.23305000 _cell_angle_gamma 105.64718000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 68.89359374 _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 0.88123134 0.22286394 0.24867500 1 C C1 1 0.41409016 0.91400350 0.03935632 1 C C2 1 -0.00967814 0.55891499 0.20895373 1 C C3 1 0.16000638 -0.09966156 0.54091836 1 C C4 1 0.43342080 0.85813583 0.40409214 1 C C5 1 0.54269100 0.25569717 0.67824621 1 C C6 1 0.74259878 -0.05167249 0.91359112 1 C C7 1 0.00070308 0.39015656 0.60586027 1 C C8 1 -0.12358299 0.27858089 0.89349694 1 C C9 1 0.30982139 0.58113097 0.08125116 1 C C10 1 0.54524814 0.19162151 0.36853916 1 C C11 1 0.29716327 0.73558328 0.68777349 1

C-72744-8833-13

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.46452000 _cell_length_b 3.38025000 _cell_length_c 6.32351000 _cell_angle_alpha 114.29511000 _cell_angle_beta 101.44469000 _cell_angle_gamma 111.14500000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 40.88411907 _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 0.88661925 0.20449420 0.91832002 1 C C1 1 1.20015330 0.55262321 0.19333416 1 C C2 1 0.93002459 0.68885008 0.51808718 1 C C3 1 0.23998221 0.03594423 -0.20705443 1 C C4 1 0.21420677 0.38225358 0.39255099 1 C C5 1 0.91577238 0.85940840 0.31866249 1

C-92140-8673-51

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43054000 _cell_length_b 3.41586000 _cell_length_c 5.90350000 _cell_angle_alpha 97.59648000 _cell_angle_beta 87.61280000 _cell_angle_gamma 115.28277000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 43.92326270 _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 0.44200694 0.58552988 0.22720759 1 C C1 1 -0.00294395 0.69689054 0.33926317 1 C C2 1 0.77521233 0.25218707 0.89387671 1 C C3 1 0.33044899 0.36355132 1.00592807 1 C C4 1 0.66385066 1.03023335 0.67259405 1 C C5 1 1.10861400 0.91886910 0.56054269 1

C-40142-1323-36

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.46734000 _cell_length_b 3.36272000 _cell_length_c 5.75110000 _cell_angle_alpha 96.73934000 _cell_angle_beta 115.19773000 _cell_angle_gamma 68.84273000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 40.22852671 _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 0.65777792 0.17384099 0.58232768 1 C C1 1 0.19687809 0.34620413 0.70712589 1 C C2 1 0.82902662 0.03822983 0.18563463 1 C C3 1 0.42433420 0.09346192 0.30856509 1 C C4 1 0.59482329 -0.04062521 0.91174279 1 C C5 1 0.05572737 0.78700193 0.78672132 1

C-130505-1819-31

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48292000 _cell_length_b 3.74814000 _cell_length_c 3.84067000 _cell_angle_alpha 90.03903000 _cell_angle_beta 89.98924000 _cell_angle_gamma 89.99559000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 35.74254021 _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 0.60219888 0.81140957 0.25122901 1 C C1 1 0.10218366 0.04001011 0.25086636 1 C C2 1 0.60217999 0.54342962 -0.04323965 1 C C3 1 0.60210377 0.54385280 0.54570881 1 C C4 1 0.10227877 0.30756688 0.95638657 1 C C5 1 1.10220254 0.30799006 0.54533502 1

C-53832-8784-12

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.44197000 _cell_length_b 7.13598000 _cell_length_c 5.24597000 _cell_angle_alpha 89.46769000 _cell_angle_beta 89.93582000 _cell_angle_gamma 109.93125000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C14 _cell_volume 85.93530539 _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 0.55505297 0.28281338 0.03484458 1 C C1 1 0.85723063 0.08280603 0.38906257 1 C C2 1 0.92784787 0.15345984 0.65738885 1 C C3 1 0.62530253 0.85292077 0.95245363 1 C C4 1 0.33739024 0.56151285 0.83452887 1 C C5 1 0.15526063 0.88234108 1.07678682 1 C C6 1 0.03984498 0.76573661 0.53105893 1 C C7 1 0.23909450 0.46893661 0.34693589 1 C C8 1 0.52976101 0.75514596 0.69888771 1 C C9 1 0.22624130 0.95261187 0.34537462 1 C C10 1 0.45691326 0.18234840 0.78201266 1 C C11 1 1.04184730 0.26975211 0.20381729 1 C C12 1 0.75170288 0.47897340 0.90460460 1 C C13 1 0.83781250 0.56547360 0.39081670 1

C-170378-1288-35

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.64714000 _cell_length_b 2.44644000 _cell_length_c 8.95492000 _cell_angle_alpha 114.18580000 _cell_angle_beta 103.56808000 _cell_angle_gamma 70.37593000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 68.21439152 _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 0.80998416 0.68230110 0.12456845 1 C C1 1 0.96169631 0.51723590 0.73157176 1 C C2 1 0.67708324 0.48112276 0.94687425 1 C C3 1 0.08558316 1.41138907 0.37044764 1 C C4 1 0.17411294 -0.01452492 0.44935906 1 C C5 1 0.52943657 0.67488266 0.69246958 1 C C6 1 0.02722643 0.14912303 0.84176601 1 C C7 1 0.45947309 -0.00900389 0.88082314 1 C C8 1 0.31122104 0.18526824 0.62664695 1 C C9 1 0.89676596 0.25769815 0.20374735 1

C-130548-3221-35

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.99430000 _cell_length_b 2.42866000 _cell_length_c 8.12864000 _cell_angle_alpha 112.20051000 _cell_angle_beta 117.13955000 _cell_angle_gamma 100.75398000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 43.83947312 _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 0.06419944 0.58220126 0.43740780 1 C C1 1 0.84180660 1.24938776 0.21542154 1 C C2 1 0.73061084 0.58192591 0.10416732 1 C C3 1 0.39885035 0.58260331 0.77075120 1 C C4 1 0.50997043 0.24994712 0.88222256 1 C C5 1 0.17548322 0.24967134 0.54873928 1

C-136210-9760-9

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.37677000 _cell_length_b 2.46771000 _cell_length_c 5.23217000 _cell_angle_alpha 89.97909000 _cell_angle_beta 90.50247000 _cell_angle_gamma 111.38481000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 40.59565560 _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 0.30566037 0.91298092 -0.08285756 1 C C1 1 0.18455039 0.35593104 0.31633976 1 C C2 1 0.00819831 -0.23187305 0.44156522 1 C C3 1 0.25713916 0.38896134 1.04167772 1 C C4 1 0.56289630 0.54376042 0.51823653 1 C C5 1 0.38517117 0.95476654 0.64320234 1

C-53828-4519-25

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.42376000 _cell_length_b 4.19802000 _cell_length_c 4.85776000 _cell_angle_alpha 90.81879000 _cell_angle_beta 119.85029000 _cell_angle_gamma 89.90957000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 42.86480027 _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 0.73332151 0.75313563 0.94065610 1 C C1 1 0.26488481 0.59783339 -0.02830875 1 C C2 1 0.67500275 0.10087267 0.88101235 1 C C3 1 0.32746112 0.16206673 0.53366094 1 C C4 1 0.67171406 0.18862457 0.37817953 1 C C5 1 0.32439316 0.25011130 0.03115542 1

C-170916-5949-4

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.69530000 _cell_length_b 4.30129000 _cell_length_c 4.78554000 _cell_angle_alpha 116.36042000 _cell_angle_beta 104.79708000 _cell_angle_gamma 54.04323000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 55.16711862 _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 0.07454307 0.33869592 0.40690790 1 C C1 1 0.93234098 0.35248340 1.09344018 1 C C2 1 0.82489811 0.80575751 0.62066178 1 C C3 1 0.82566814 0.27692207 0.56468719 1 C C4 1 0.71795096 0.73034839 0.09259195 1 C C5 1 0.07173491 1.02412338 0.77883396 1 C C6 1 0.57650674 0.74354887 0.77832438 1 C C7 1 0.57906139 0.05841936 0.40631116 1

C-28213-8691-11

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.49085000 _cell_length_b 3.59293000 _cell_length_c 4.35142000 _cell_angle_alpha 84.30533000 _cell_angle_beta 106.61977000 _cell_angle_gamma 110.29268000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 34.99985810 _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 0.52133144 0.40939550 0.12059353 1 C C1 1 0.43904249 0.03833968 0.32623541 1 C C2 1 0.33232779 0.40899741 0.74426176 1 C C3 1 0.14984514 0.66842546 0.12023512 1 C C4 1 -0.03808713 0.66813013 0.74426186 1 C C5 1 1.04439128 1.03802742 0.53854601 1

C-40134-7379-7

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43247000 _cell_length_b 3.88638000 _cell_length_c 4.79270000 _cell_angle_alpha 94.93404000 _cell_angle_beta 73.60544000 _cell_angle_gamma 88.30302000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 43.23566820 _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 0.21305684 0.43918125 0.25717945 1 C C1 1 -0.12122550 0.77468918 0.92528754 1 C C2 1 0.99184200 0.99379649 0.70075145 1 C C3 1 0.54581415 1.10740180 0.59137938 1 C C4 1 0.65888164 0.32650911 0.36684330 1 C C5 1 0.32459931 0.66201704 0.03495138 1

C-90858-8157-40

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.45920000 _cell_length_b 4.27025000 _cell_length_c 4.20658000 _cell_angle_alpha 60.66386000 _cell_angle_beta 50.43425000 _cell_angle_gamma 74.88681000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 53.67353076 _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 1.01536487 0.60462543 0.81931305 1 C C1 1 0.43169301 0.68308985 0.60264470 1 C C2 1 0.87767646 0.92708021 0.56735033 1 C C3 1 0.06265237 -0.07027266 0.11136804 1 C C4 1 0.91763939 0.26544436 0.55663256 1 C C5 1 0.46131960 0.84842124 0.78403641 1 C C6 1 0.83045110 0.60205077 0.27515752 1 C C7 1 0.97556610 0.26641200 0.82980489 1

C-176689-6597-32

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47926000 _cell_length_b 3.68895000 _cell_length_c 4.89344000 _cell_angle_alpha 87.23293000 _cell_angle_beta 120.46652000 _cell_angle_gamma 70.38946000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 34.99782992 _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 0.54956598 0.36937239 0.75781396 1 C C1 1 0.16715526 0.73016643 0.05536523 1 C C2 1 1.04248772 0.12840798 0.13017863 1 C C3 1 0.59562702 0.28512787 0.26163391 1 C C4 1 0.99632505 0.21239360 0.62666860 1 C C5 1 0.42578606 0.76737293 0.83279546 1

C-106842-844-45

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.30235000 _cell_length_b 4.32522000 _cell_length_c 6.17710000 _cell_angle_alpha 86.10856000 _cell_angle_beta 95.48332000 _cell_angle_gamma 120.33857000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 75.77917076 _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 0.40976378 0.65958247 0.15065474 1 C C1 1 0.41255671 0.86259577 0.54222526 1 C C2 1 0.47133389 0.32775743 0.14572678 1 C C3 1 0.40066100 0.16120947 0.93775219 1 C C4 1 0.71142814 0.83489636 0.36491092 1 C C5 1 0.11834545 0.18391614 0.33094363 1 C C6 1 -0.04811246 0.44371208 0.25580451 1 C C7 1 0.90196134 0.59866106 0.44752038 1 C C8 1 0.44143535 0.85526261 -0.05585015 1 C C9 1 0.41112319 0.36165461 0.75003538 1 C C10 1 0.44641823 0.69708619 0.75575564 1 C C11 1 0.46873718 0.25070701 0.53919063 1

C-34639-131-33

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43751000 _cell_length_b 5.65525000 _cell_length_c 7.45909000 _cell_angle_alpha 80.57557000 _cell_angle_beta 99.42295000 _cell_angle_gamma 90.03449000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C16 _cell_volume 100.02872232 _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 0.56664258 0.92929734 0.54221966 1 C C1 1 0.11084270 0.79394600 0.62827076 1 C C2 1 0.09279063 0.54117591 0.58864989 1 C C3 1 0.90908037 0.42772434 0.22677694 1 C C4 1 0.55297025 0.43431019 0.51075475 1 C C5 1 0.81265695 0.06358736 1.03694310 1 C C6 1 0.18543920 0.40587079 0.76980550 1 C C7 1 1.26425259 0.49988944 0.93475028 1 C C8 1 0.81481555 0.38682770 1.03922488 1 C C9 1 0.45371465 0.43640968 0.31458925 1 C C10 1 0.61217543 0.16010864 0.62458595 1 C C11 1 0.26049273 0.99759368 0.92908990 1 C C12 1 0.21836732 0.76485175 0.84911831 1 C C13 1 0.17356130 0.16455035 0.74685863 1 C C14 1 0.91286297 0.97040686 0.23838518 1 C C15 1 0.46064978 -0.04753093 0.33418643 1

C-152575-7588-14

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.45776000 _cell_length_b 3.19428000 _cell_length_c 9.57269000 _cell_angle_alpha 97.38973000 _cell_angle_beta 82.63962000 _cell_angle_gamma 67.38972000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 67.49416749 _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 0.79200178 0.29757703 0.26586450 1 C C1 1 0.36786409 0.22979111 0.18221053 1 C C2 1 0.28329949 0.52170542 0.05575231 1 C C3 1 0.55969489 1.09008333 0.93204547 1 C C4 1 0.29225716 0.85454916 0.70499814 1 C C5 1 -0.12265067 0.75951383 0.62951507 1 C C6 1 1.04418769 0.56969114 0.48579504 1 C C7 1 0.13463146 0.02391986 0.84860238 1 C C8 1 0.63158084 0.47166671 0.40958444 1 C C9 1 0.64397527 0.79736532 1.05831391 1

C-13900-9247-20

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.99856000 _cell_length_b 4.24683000 _cell_length_c 4.19934000 _cell_angle_alpha 119.32644000 _cell_angle_beta 90.38817000 _cell_angle_gamma 111.43200000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 42.24686946 _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 0.63552326 0.76829577 0.65174859 1 C C1 1 -0.03112397 0.10172530 0.31850233 1 C C2 1 0.30206158 0.43510325 0.65268426 1 C C3 1 -0.03094354 0.10123077 0.98565242 1 C C4 1 0.30256652 0.43446989 0.98465068 1 C C5 1 0.63531055 0.76844231 0.31946773 1

C-13925-8845-25

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.46929000 _cell_length_b 3.23661000 _cell_length_c 5.17669000 _cell_angle_alpha 87.29405000 _cell_angle_beta 89.99759000 _cell_angle_gamma 67.59620000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 38.20011856 _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 0.24360881 0.20962534 0.85459180 1 C C1 1 0.43672138 0.82675250 0.07450475 1 C C2 1 0.07425370 0.54951836 0.07223897 1 C C3 1 0.74390133 0.20915859 0.70149807 1 C C4 1 0.26762515 0.16648402 0.29384794 1 C C5 1 0.76741953 1.16680470 0.44692207 1

C-47640-4572-24

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48699000 _cell_length_b 3.51624000 _cell_length_c 4.97446000 _cell_angle_alpha 89.98640000 _cell_angle_beta 90.02103000 _cell_angle_gamma 90.00401000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 43.50092076 _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 0.54416217 0.59128162 0.93228764 1 C C1 1 0.54424117 0.59126740 0.43227306 1 C C2 1 0.04416938 0.84185707 0.93229711 1 C C3 1 0.54425047 0.34181445 0.18230053 1 C C4 1 0.54415002 0.34189187 0.68230227 1 C C5 1 0.04415559 0.09128498 0.68228284 1 C C6 1 0.04425738 0.09126326 0.18228128 1 C C7 1 0.04424002 0.84185965 0.43229287 1

C-41264-888-18

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.42500000 _cell_length_b 4.20501000 _cell_length_c 4.86541000 _cell_angle_alpha 89.69686000 _cell_angle_beta 119.97517000 _cell_angle_gamma 89.86554000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 42.97582016 _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 0.25942931 -0.09061940 0.83417945 1 C C1 1 0.26230207 0.99528574 0.33755126 1 C C2 1 0.91204441 0.84686640 0.48697871 1 C C3 1 -0.14854327 0.49880500 0.42780854 1 C C4 1 0.32121660 0.34318250 0.39781310 1 C C5 1 0.91537147 0.93519656 -0.01016966 1

C-76038-158-49

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43078000 _cell_length_b 3.09868000 _cell_length_c 8.01890000 _cell_angle_alpha 93.02732000 _cell_angle_beta 105.06743000 _cell_angle_gamma 83.43432000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 57.92421147 _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 0.27558158 0.22998860 0.82486991 1 C C1 1 0.44132331 0.06280810 -0.00893638 1 C C2 1 0.69151715 0.31366708 0.74127236 1 C C3 1 1.02539000 0.98273587 0.07532358 1 C C4 1 0.77520127 0.74566446 0.32737223 1 C C5 1 0.19105213 0.82565581 0.24299201 1 C C6 1 0.94131979 0.57421593 0.49289378 1 C C7 1 0.52548277 0.48961295 0.57647242 1