Datasets:

albertvillanova

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carbon_24

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C-134158-3120-32

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.78833000 _cell_length_b 4.78703000 _cell_length_c 4.64308000 _cell_angle_alpha 103.57012000 _cell_angle_beta 103.58106000 _cell_angle_gamma 62.49049000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C16 _cell_volume 90.76740826 _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 0.95340337 1.07809426 1.03372355 1 C C1 1 0.47213198 0.11470122 0.74336994 1 C C2 1 0.43443994 0.59757206 0.03342788 1 C C3 1 0.47037936 0.11330542 0.09896155 1 C C4 1 -0.02939299 0.61325223 0.59921243 1 C C5 1 0.45364218 0.57790818 0.53342230 1 C C6 1 0.33639227 0.46078463 0.22525860 1 C C7 1 0.97199721 0.61486733 0.24356470 1 C C8 1 0.31717074 0.47985177 0.72546766 1 C C9 1 0.30077182 -0.05572212 0.16000856 1 C C10 1 0.93454920 0.09750697 0.53373055 1 C C11 1 0.81693250 -0.01999716 0.22573677 1 C C12 1 0.29949148 -0.05750585 0.51574307 1 C C13 1 0.80098756 0.44421594 0.66021852 1 C C14 1 0.79937432 0.44264422 0.01590442 1 C C15 1 0.83653746 0.96071880 0.72557409 1

C-72703-290-33

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47887000 _cell_length_b 7.06725000 _cell_length_c 4.81347000 _cell_angle_alpha 57.77103000 _cell_angle_beta 59.00671000 _cell_angle_gamma 69.45913000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 60.81000354 _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 0.02736020 0.79709361 0.03710527 1 C C1 1 0.33009655 0.87894429 0.15239450 1 C C2 1 0.36366528 0.84515546 0.65316469 1 C C3 1 0.27463383 0.53101282 0.55469326 1 C C4 1 0.35647864 0.27098082 0.73365910 1 C C5 1 0.12094280 0.11380613 1.12647705 1 C C6 1 0.40449738 0.10635349 0.35023264 1 C C7 1 0.98214056 0.54235438 0.33527471 1 C C8 1 1.04645178 0.75303039 0.56208547 1 C C9 1 1.07582217 0.26738011 0.51742731 1

C-34625-2118-17

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43705000 _cell_length_b 5.78031000 _cell_length_c 6.48712000 _cell_angle_alpha 98.74350000 _cell_angle_beta 79.31800000 _cell_angle_gamma 101.86525000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 87.26262256 _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 -0.26559807 0.29465714 0.10982744 1 C C1 1 0.32650728 0.64641411 0.28081105 1 C C2 1 0.79662260 0.20301648 0.89483409 1 C C3 1 1.02682641 0.70827926 0.95209361 1 C C4 1 0.23723157 0.38622342 0.19583737 1 C C5 1 0.39328698 0.08156686 0.57078699 1 C C6 1 0.33898486 0.17848048 0.78430898 1 C C7 1 0.88920085 0.98828267 0.48588139 1 C C8 1 0.67522184 0.67169091 0.62091805 1 C C9 1 0.47202502 0.70998730 0.06048459 1 C C10 1 0.80826288 0.72898852 0.39895638 1 C C11 1 0.12288028 0.67604645 0.73003905 1

C-130507-2037-30

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.49074000 _cell_length_b 4.35719000 _cell_length_c 5.91481000 _cell_angle_alpha 37.14977000 _cell_angle_beta 65.05170000 _cell_angle_gamma 73.36023000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 35.00195257 _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 1.16272425 0.99881426 0.73435246 1 C C1 1 0.97565575 0.37481159 0.73426039 1 C C2 1 0.79279567 0.25824560 0.47488566 1 C C3 1 0.60641428 0.63423741 0.47459705 1 C C4 1 0.08177118 0.42270889 0.10454163 1 C C5 1 0.68872118 0.21070395 0.10438201 1

C-172926-5427-44

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43234000 _cell_length_b 3.97509000 _cell_length_c 4.65894000 _cell_angle_alpha 95.84068000 _cell_angle_beta 74.22158000 _cell_angle_gamma 89.57758000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 43.09496199 _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 0.37129543 0.84837464 0.96409148 1 C C1 1 0.14912843 0.40509027 0.40935768 1 C C2 1 0.48294629 1.06977247 0.74113541 1 C C3 1 0.03748898 0.18268891 0.63158880 1 C C4 1 0.70359628 0.51826032 0.29970823 1 C C5 1 0.81689059 0.73502888 0.07367999 1

C-76044-1310-22

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47972000 _cell_length_b 2.48003000 _cell_length_c 8.29933000 _cell_angle_alpha 98.56609000 _cell_angle_beta 98.58343000 _cell_angle_gamma 59.96952000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 43.52792990 _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 0.35406588 0.86342702 0.33799190 1 C C1 1 0.18465640 0.69471379 0.83498190 1 C C2 1 0.83016496 0.34075953 0.77206796 1 C C3 1 0.93568738 0.44602142 0.08674855 1 C C4 1 0.24737967 0.75887367 0.02351238 1 C C5 1 -0.23032788 0.27927552 0.58622333 1 C C6 1 0.41553756 -0.07405528 0.52395799 1 C C7 1 0.99962833 0.50999453 0.27546180 1

C-141061-9666-35

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.46809000 _cell_length_b 3.37750000 _cell_length_c 5.23329000 _cell_angle_alpha 89.64026000 _cell_angle_beta 89.97398000 _cell_angle_gamma 68.60166000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 40.61649044 _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 0.42417662 0.43802398 0.77190823 1 C C1 1 0.98106963 0.31603484 0.37270009 1 C C2 1 0.56924617 0.13925735 0.24775666 1 C C3 1 0.38180528 0.51649883 0.04626810 1 C C4 1 0.79298379 0.69388468 0.17114042 1 C C5 1 -0.05241140 0.39057882 0.64744560 1

C-136239-2356-8

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.82431000 _cell_length_b 4.04038000 _cell_length_c 4.82290000 _cell_angle_alpha 115.15564000 _cell_angle_beta 82.89223000 _cell_angle_gamma 119.08228000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 43.29547619 _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 0.86360047 0.77421521 0.98269756 1 C C1 1 0.70829754 0.62127029 0.67315828 1 C C2 1 0.65111720 0.56051039 0.17319095 1 C C3 1 0.30170017 0.21620966 0.48240066 1 C C4 1 0.27112404 0.17899143 0.17344165 1 C C5 1 -0.07960761 0.83488542 0.48260960 1

C-72720-4972-40

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43730000 _cell_length_b 4.23166000 _cell_length_c 6.52648000 _cell_angle_alpha 95.44349000 _cell_angle_beta 100.75904000 _cell_angle_gamma 90.00118000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 65.82062712 _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 0.80289609 0.78298403 0.34028263 1 C C1 1 0.51040217 0.69304585 0.73064263 1 C C2 1 0.29726006 0.62389646 0.32735471 1 C C3 1 0.96769230 0.18630279 0.65066274 1 C C4 1 0.63129620 0.14178436 -0.02281754 1 C C5 1 0.84088464 0.13066725 0.40495488 1 C C6 1 0.51686526 0.04685777 0.74655396 1 C C7 1 0.18237321 0.17980113 0.07986352 1 C C8 1 0.29314540 0.27095383 0.31015220 1 C C9 1 0.00312108 0.53363513 0.71516257 1

C-28232-5757-3

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47790000 _cell_length_b 2.47776000 _cell_length_c 6.31149000 _cell_angle_alpha 90.04977000 _cell_angle_beta 101.26844000 _cell_angle_gamma 120.00049000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 32.68922780 _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 -0.04154300 0.93749734 1.05237267 1 C C1 1 0.12842542 0.02248491 0.30340593 1 C C2 1 0.85096131 0.38387321 0.38775620 1 C C3 1 0.40394162 0.15980911 0.72226313 1 C C4 1 1.01583307 0.46577527 0.63889811 1 C C5 1 0.56840498 0.24227286 0.96924886 1

C-72705-6142-2

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.62174000 _cell_length_b 4.68738000 _cell_length_c 3.66374000 _cell_angle_alpha 66.76196000 _cell_angle_beta 89.26407000 _cell_angle_gamma 73.45480000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 39.40452266 _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 0.11112540 0.39651776 0.00863248 1 C C1 1 0.99668822 0.62846694 0.58011936 1 C C2 1 0.38824330 0.84145486 0.47325276 1 C C3 1 0.27293641 0.07267970 0.67032859 1 C C4 1 0.11273782 0.39688818 0.38303223 1 C C5 1 0.27513305 0.07276326 1.04479267 1

C-96717-1637-35

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.73723000 _cell_length_b 3.62087000 _cell_length_c 4.80474000 _cell_angle_alpha 67.90303000 _cell_angle_beta 88.77734000 _cell_angle_gamma 88.88499000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 44.10931531 _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 0.78284555 0.40845722 0.72141219 1 C C1 1 0.78220096 0.96821156 0.22087091 1 C C2 1 0.78280371 0.56381529 0.41147194 1 C C3 1 -0.21655170 0.00406095 0.91201322 1 C C4 1 0.78340884 0.62250336 0.91212729 1 C C5 1 0.78224042 0.34976914 0.22075684 1

C-113090-9522-51

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.26573000 _cell_length_b 3.68095000 _cell_length_c 4.70714000 _cell_angle_alpha 104.78584000 _cell_angle_beta 90.00195000 _cell_angle_gamma 63.81693000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 48.68185214 _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 0.73687690 0.90851944 0.68357451 1 C C1 1 0.92108188 0.10646238 -0.05365877 1 C C2 1 0.17357337 0.90939357 0.18343470 1 C C3 1 -0.02564752 0.43522497 0.58159123 1 C C4 1 0.22667985 0.23771362 0.81794381 1 C C5 1 0.79199040 0.10584361 0.44602218 1 C C6 1 0.35545412 0.23857108 0.31823179 1 C C7 1 0.41115860 0.43606623 0.08139555 1

C-106855-9459-12

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48786000 _cell_length_b 4.46742000 _cell_length_c 9.29071000 _cell_angle_alpha 116.43003000 _cell_angle_beta 97.71485000 _cell_angle_gamma 73.80893000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C16 _cell_volume 88.79334922 _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 0.49906245 0.69968173 0.24398250 1 C C1 1 0.22876846 0.35785362 0.36418878 1 C C2 1 0.47891984 0.38164425 0.89233556 1 C C3 1 0.05031716 0.97548190 0.62974296 1 C C4 1 0.56494458 0.05200679 0.73693921 1 C C5 1 0.41092774 1.02974061 0.39945307 1 C C6 1 0.76550042 0.03868569 0.11582350 1 C C7 1 0.29888034 0.71290948 0.86284265 1 C C8 1 0.74821413 0.72395666 0.77218325 1 C C9 1 1.03159368 0.37580829 0.98835712 1 C C10 1 -0.07322412 1.10587160 0.50661336 1 C C11 1 0.94868220 0.70489554 0.14772844 1 C C12 1 0.67922847 0.36856166 0.27349656 1 C C13 1 0.19884414 0.59514490 0.53969686 1 C C14 1 1.21488405 0.04236784 1.02063558 1 C C15 1 0.78209235 0.48609794 0.59680372 1

C-141061-9666-4

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47800000 _cell_length_b 2.47809000 _cell_length_c 6.31094000 _cell_angle_alpha 90.00485000 _cell_angle_beta 101.32631000 _cell_angle_gamma 59.95670000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 32.67256129 _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 0.55479619 0.78741740 0.75669686 1 C C1 1 0.10944171 1.00823569 0.08702520 1 C C2 1 0.49824913 0.31277959 0.17060328 1 C C3 1 0.38650478 0.86890742 0.50567505 1 C C4 1 0.66401511 0.22930298 0.42161131 1 C C5 1 0.94398988 0.09285212 0.83968010 1

C-193956-5355-30

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48095000 _cell_length_b 5.23590000 _cell_length_c 6.00412000 _cell_angle_alpha 52.04978000 _cell_angle_beta 79.90833000 _cell_angle_gamma 70.27591000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 57.83816413 _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 0.62294033 0.35841918 0.51603934 1 C C1 1 0.27820121 0.04916187 0.17099407 1 C C2 1 0.73379516 0.70344195 0.64788747 1 C C3 1 -0.00653290 0.51923368 0.52403462 1 C C4 1 0.59928861 0.48805294 0.20045306 1 C C5 1 0.38085635 0.91945246 -0.01526972 1 C C6 1 0.15433807 0.70378876 0.78430773 1 C C7 1 0.88432347 0.99556409 0.80293241 1 C C8 1 0.17921695 0.41207773 0.09484691 1 C C9 1 0.80868875 0.88856534 0.33998391 1

C-134216-4713-36

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.44966000 _cell_length_b 3.36700000 _cell_length_c 7.71094000 _cell_angle_alpha 105.12973000 _cell_angle_beta 89.96518000 _cell_angle_gamma 111.30655000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 56.88411265 _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 0.22227342 0.37192599 0.14794671 1 C C1 1 0.53150184 0.99144361 0.48466228 1 C C2 1 0.70658724 0.33966755 0.86058071 1 C C3 1 1.07397574 0.07587870 0.57641360 1 C C4 1 0.16260760 0.25409623 0.76852907 1 C C5 1 0.77739591 0.48085535 0.05690079 1 C C6 1 0.01786814 -0.03895684 0.19695415 1 C C7 1 0.46295250 0.85230681 0.28834178 1

C-130534-5496-28

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.46625000 _cell_length_b 3.36510000 _cell_length_c 6.15695000 _cell_angle_alpha 121.91974000 _cell_angle_beta 101.25036000 _cell_angle_gamma 68.86371000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 40.45271463 _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 0.02147488 0.02950981 0.72159654 1 C C1 1 0.49558011 0.20543431 0.84548269 1 C C2 1 0.64331903 0.37931436 0.32216525 1 C C3 1 0.05689948 0.67877304 0.44728400 1 C C4 1 0.86852163 0.85760595 0.24440883 1 C C5 1 0.45540876 0.55787263 0.11938239 1

C-149267-8682-11

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.56143000 _cell_length_b 7.06213000 _cell_length_c 6.95548000 _cell_angle_alpha 85.70847000 _cell_angle_beta 79.09765000 _cell_angle_gamma 89.88659000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C20 _cell_volume 123.19190025 _cell_formula_units_Z 20 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C C0 1 0.31937573 0.60907989 0.97813421 1 C C1 1 0.64415409 0.35463074 0.33771304 1 C C2 1 0.20462863 0.30344694 0.21970967 1 C C3 1 0.92924220 1.00906267 0.75779703 1 C C4 1 0.49893746 0.54085773 0.62134359 1 C C5 1 0.10990618 1.00259729 0.40697053 1 C C6 1 0.25165650 0.75485693 0.11779236 1 C C7 1 0.36809848 0.27974784 0.87607643 1 C C8 1 0.29938919 0.40797404 0.02255182 1 C C9 1 0.20636404 1.08453742 0.21786561 1 C C10 1 0.02979465 0.12430472 0.56277431 1 C C11 1 0.27470969 0.95587520 0.07159193 1 C C12 1 0.61459089 0.56034959 0.39734968 1 C C13 1 1.14634717 0.67668687 0.33391920 1 C C14 1 1.07541010 0.82320061 0.47417812 1 C C15 1 0.54442864 0.23901298 0.53265460 1 C C16 1 0.42800540 0.68704794 0.76194533 1 C C17 1 0.46347659 0.36149950 0.68721813 1 C C18 1 0.95981672 0.80360875 0.69860783 1 C C19 1 0.36957396 1.06066494 0.87465126 1

C-170344-2342-34

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48076000 _cell_length_b 3.68809000 _cell_length_c 4.83733000 _cell_angle_alpha 122.53802000 _cell_angle_beta 104.81519000 _cell_angle_gamma 70.34652000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 34.98113949 _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 0.58460629 0.10144486 0.47767113 1 C C1 1 0.80536981 -0.13756867 0.68431065 1 C C2 1 0.32495405 0.04438837 0.90587042 1 C C3 1 0.54889759 0.80526711 0.11264722 1 C C4 1 0.00631959 0.38906575 0.60854538 1 C C5 1 0.12740157 0.51786838 0.98197640 1

C-134199-8894-29

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.62273000 _cell_length_b 4.79629000 _cell_length_c 5.21705000 _cell_angle_alpha 105.88038000 _cell_angle_beta 123.56063000 _cell_angle_gamma 90.18076000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C16 _cell_volume 90.97405230 _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 0.62241101 0.10745750 0.05954204 1 C C1 1 0.57260256 0.37477042 0.27407382 1 C C2 1 0.04682158 0.63284415 0.15581116 1 C C3 1 0.32456229 0.59323846 0.76885258 1 C C4 1 0.70859251 0.32379514 0.58276899 1 C C5 1 0.23662875 -0.09341597 0.19308527 1 C C6 1 0.17911182 0.35825704 0.07374426 1 C C7 1 -0.03257568 1.07720046 1.02431846 1 C C8 1 0.72272102 0.85146766 0.68136516 1 C C9 1 1.09832961 0.73444844 0.49833269 1 C C10 1 0.48952421 0.83260651 0.10076212 1 C C11 1 0.29681892 0.06810479 0.69723728 1 C C12 1 0.73468958 0.70250773 0.38799847 1 C C13 1 1.11101912 0.32231004 0.74684014 1 C C14 1 0.67614639 0.58785446 0.79651335 1 C C15 1 0.48235380 0.05929418 0.53986599 1

C-145350-4405-8

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.10934000 _cell_length_b 4.85559000 _cell_length_c 6.76111000 _cell_angle_alpha 77.86264000 _cell_angle_beta 59.16708000 _cell_angle_gamma 88.09563000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 85.35236135 _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 0.52389245 0.31289975 0.64166978 1 C C1 1 0.97059091 0.36822871 0.41993568 1 C C2 1 0.19032596 0.64627235 0.30819289 1 C C3 1 0.30425645 0.03484055 0.75347934 1 C C4 1 0.85742793 -0.02045023 0.97510942 1 C C5 1 -0.14270686 0.47956211 -0.02495259 1 C C6 1 0.63746517 0.20154831 0.08669649 1 C C7 1 0.63746210 0.70154896 0.08670534 1 C C8 1 0.97065750 0.86822038 0.41997026 1 C C9 1 0.52398438 0.81289225 0.64171710 1 C C10 1 0.19036077 0.14626386 0.30820578 1 C C11 1 0.30419085 0.53483909 0.75345602 1

C-184078-4879-18

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48864000 _cell_length_b 5.92527000 _cell_length_c 4.53431000 _cell_angle_alpha 102.80248000 _cell_angle_beta 105.93736000 _cell_angle_gamma 102.24374000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 59.97958567 _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 0.87621725 0.27181814 0.41118905 1 C C1 1 1.16472719 0.90573348 0.35391168 1 C C2 1 0.22890455 0.68353288 0.70613778 1 C C3 1 1.01841887 0.08517914 0.87806449 1 C C4 1 0.29506455 0.56430877 -0.04528964 1 C C5 1 0.94248540 0.64589647 0.16690046 1 C C6 1 0.00557636 0.52542556 0.41443065 1 C C7 1 0.07096643 0.30436926 0.76857541 1 C C8 1 0.36098737 0.93799415 0.71095181 1 C C9 1 0.21827623 0.12401295 0.24401431 1

C-189720-7233-33

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43210000 _cell_length_b 4.60968000 _cell_length_c 4.03724000 _cell_angle_alpha 95.74584000 _cell_angle_beta 89.84511000 _cell_angle_gamma 74.33130000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 43.34048379 _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 0.47990010 0.50689739 1.05614800 1 C C1 1 0.36895384 0.72784559 -0.16712553 1 C C2 1 0.14753873 0.17122360 0.38618955 1 C C3 1 0.81365537 0.83883435 0.72093482 1 C C4 1 0.70252380 1.06063151 0.49894518 1 C C5 1 1.03514087 0.39582825 0.16831038 1

C-28240-2315-50

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47991000 _cell_length_b 3.68818000 _cell_length_c 4.22138000 _cell_angle_alpha 74.93385000 _cell_angle_beta 89.94705000 _cell_angle_gamma 109.71286000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 34.93097160 _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 0.62642427 0.75895082 0.26622246 1 C C1 1 0.17378566 -0.15008593 0.76123250 1 C C2 1 0.85158219 0.20537840 0.05929326 1 C C3 1 0.37226331 0.24655140 0.83752085 1 C C4 1 0.04792664 0.60214757 0.13568872 1 C C5 1 0.59540523 0.69287065 0.63078491 1

C-152603-7618-43

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43922000 _cell_length_b 4.23208000 _cell_length_c 6.52398000 _cell_angle_alpha 90.29187000 _cell_angle_beta 79.27847000 _cell_angle_gamma 90.00631000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 66.17031730 _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 1.03273784 0.62017495 0.72899475 1 C C1 1 0.56763444 0.11553334 0.64853722 1 C C2 1 0.35117761 0.22688700 0.07722603 1 C C3 1 0.23095917 0.26647412 0.30794374 1 C C4 1 0.21826935 0.61613469 0.32440269 1 C C5 1 0.68629013 1.11291282 0.40036732 1 C C6 1 0.71451023 0.77371134 0.33465624 1 C C7 1 1.02226148 0.26982301 0.74211015 1 C C8 1 0.53859375 0.77709638 0.71488857 1 C C9 1 -0.09793510 0.22795827 0.97336429 1

C-13939-9611-14

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.25937000 _cell_length_b 6.43405000 _cell_length_c 4.07133000 _cell_angle_alpha 117.86052000 _cell_angle_beta 104.34228000 _cell_angle_gamma 108.38618000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 63.18855738 _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 0.33512707 0.69442811 0.02716666 1 C C1 1 0.59255258 0.56163271 0.49335842 1 C C2 1 0.02857946 0.79578217 0.88414871 1 C C3 1 0.80247770 -0.06850954 0.11653157 1 C C4 1 0.81860569 0.42604831 0.26091866 1 C C5 1 1.41293793 0.92468896 0.78259957 1 C C6 1 1.20812469 0.43268022 0.59476559 1 C C7 1 0.28638083 0.66312992 0.35041827 1 C C8 1 0.15306923 0.18176228 0.54809981 1 C C9 1 0.46751442 0.17566168 0.82950194 1

C-157676-6832-10

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48645000 _cell_length_b 6.24138000 _cell_length_c 7.46830000 _cell_angle_alpha 127.06483000 _cell_angle_beta 119.99697000 _cell_angle_gamma 66.48161000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C14 _cell_volume 79.29006022 _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 -0.05618225 0.15971138 0.75125635 1 C C1 1 0.64516532 0.50081323 1.11363531 1 C C2 1 0.53690572 0.82820536 0.25905293 1 C C3 1 0.63148184 0.56795414 0.81527416 1 C C4 1 0.14545943 -0.01389302 0.10377030 1 C C5 1 0.24034586 0.16861298 0.62175044 1 C C6 1 0.18788304 -0.10093656 0.40682430 1 C C7 1 0.16646255 0.88666301 0.71808808 1 C C8 1 0.55168201 0.76048597 0.55735344 1 C C9 1 1.01735939 0.44161275 0.65470027 1 C C10 1 0.52066450 0.87289130 0.94469048 1 C C11 1 0.66294021 0.45576168 0.42799408 1 C C12 1 0.03713135 0.34282135 0.26884110 1 C C13 1 0.99486895 0.42956762 0.96576845 1

C-189728-4378-40

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.82948000 _cell_length_b 3.57453000 _cell_length_c 3.62754000 _cell_angle_alpha 88.22849000 _cell_angle_beta 112.04849000 _cell_angle_gamma 127.67926000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 44.22318942 _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 -0.15008277 0.38246641 -0.08673857 1 C C1 1 1.03996619 0.37909917 0.69805791 1 C C2 1 0.54052109 0.38074479 0.63908656 1 C C3 1 0.35046402 0.38414447 0.85424056 1 C C4 1 0.85037079 0.38228509 0.29361121 1 C C5 1 0.54013408 0.38117708 0.25874194 1

C-193954-5904-11

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.84488000 _cell_length_b 4.35036000 _cell_length_c 5.30622000 _cell_angle_alpha 78.15997000 _cell_angle_beta 86.62023000 _cell_angle_gamma 66.63479000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C14 _cell_volume 79.71847162 _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 0.93237572 0.17275125 0.24441407 1 C C1 1 0.30136343 0.89542391 1.23781034 1 C C2 1 0.79065324 0.25695379 0.65497722 1 C C3 1 0.43607663 -0.02635539 -0.05224852 1 C C4 1 0.63538128 0.19523799 0.43752289 1 C C5 1 0.36578314 0.51679405 0.25606737 1 C C6 1 0.48020735 0.30646063 0.85041766 1 C C7 1 0.49029154 0.91280807 0.48642368 1 C C8 1 -0.00266021 0.50581316 0.26294667 1 C C9 1 0.19146236 0.94523534 0.72109535 1 C C10 1 0.63818722 0.39893056 0.04560661 1 C C11 1 0.09771007 0.62091694 0.76298959 1 C C12 1 0.80202307 0.66275867 -0.01680493 1 C C13 1 0.85122515 0.58603173 0.54373449 1

C-106899-908-27

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.49952000 _cell_length_b 4.84095000 _cell_length_c 4.26033000 _cell_angle_alpha 68.69732000 _cell_angle_beta 90.00063000 _cell_angle_gamma 90.02525000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 48.02799884 _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 0.71059872 0.38028069 0.34654531 1 C C1 1 0.21061519 0.35394148 0.16217964 1 C C2 1 0.71059985 0.72039688 0.30208123 1 C C3 1 1.21056586 0.17438056 -0.06734860 1 C C4 1 0.71063125 0.29994365 0.72795411 1 C C5 1 0.21067590 0.84581447 0.09734414 1 C C6 1 0.71072695 0.63968331 0.68368494 1 C C7 1 0.21075298 0.66547345 -0.13194117 1

C-142767-8046-45

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.50750000 _cell_length_b 3.41619000 _cell_length_c 7.61676000 _cell_angle_alpha 124.29556000 _cell_angle_beta 80.52344000 _cell_angle_gamma 111.52943000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 50.06614422 _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 0.65583887 0.55069501 0.83239941 1 C C1 1 0.55151968 0.73775046 0.22854261 1 C C2 1 0.88745765 0.07459585 -0.10746759 1 C C3 1 0.15516924 1.04920375 0.33258735 1 C C4 1 0.49138305 0.38629746 0.99644215 1 C C5 1 -0.00913057 0.88509704 0.49651079 1 C C6 1 1.05198996 0.23890628 0.72847740 1 C C7 1 0.38681851 0.57309725 0.39272409 1

C-130516-3871-35

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48103000 _cell_length_b 5.23374000 _cell_length_c 5.23548000 _cell_angle_alpha 97.80447000 _cell_angle_beta 70.29514000 _cell_angle_gamma 70.27921000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 57.80997825 _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 1.25182872 0.89510433 0.96452663 1 C C1 1 0.15341773 0.15382410 0.40882561 1 C C2 1 0.51622596 0.50791352 0.23322256 1 C C3 1 1.22536764 0.69476355 0.54860060 1 C C4 1 0.54065106 0.87595573 0.65389971 1 C C5 1 0.51642680 0.16267970 0.57754886 1 C C6 1 0.15258593 0.33947681 0.22529442 1 C C7 1 0.22555532 0.47834802 0.76413670 1 C C8 1 0.53659022 0.03129163 0.10073996 1 C C9 1 0.54060551 0.58390590 0.94587315 1

C-145389-5770-62

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.45686000 _cell_length_b 4.45435000 _cell_length_c 6.51067000 _cell_angle_alpha 111.04903000 _cell_angle_beta 89.96467000 _cell_angle_gamma 106.08677000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 63.50296136 _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 0.95117851 0.49997486 0.15165814 1 C C1 1 1.15780820 0.91705010 0.62302808 1 C C2 1 0.77865192 0.15329784 0.40940844 1 C C3 1 0.47442056 0.54847819 0.28369089 1 C C4 1 0.33599731 0.26789608 0.36921635 1 C C5 1 0.27394289 0.14212482 0.83253049 1 C C6 1 0.63358370 0.86887111 0.49091716 1 C C7 1 0.84048990 0.27498170 0.94263736 1

C-148221-4721-21

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.44344000 _cell_length_b 3.45749000 _cell_length_c 4.23819000 _cell_angle_alpha 90.40483000 _cell_angle_beta 90.34981000 _cell_angle_gamma 88.84806000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 50.44609210 _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 0.90624460 1.03161906 0.32152714 1 C C1 1 0.24853724 0.37441784 0.32078956 1 C C2 1 -0.02806529 0.65195817 0.48932734 1 C C3 1 0.56374148 0.22444063 0.82410402 1 C C4 1 0.31203187 0.46488807 0.98731092 1 C C5 1 0.81561235 -0.03133643 0.98665589 1 C C6 1 0.62997032 0.30943603 0.49013052 1 C C7 1 1.05869104 0.71896493 0.82447851 1

C-157695-2388-28

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.38490000 _cell_length_b 2.46652000 _cell_length_c 5.25373000 _cell_angle_alpha 89.98446000 _cell_angle_beta 91.10535000 _cell_angle_gamma 68.67946000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 40.85219520 _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 0.64393404 0.14298611 0.36251148 1 C C1 1 0.34638830 0.29401006 0.83738561 1 C C2 1 0.27308870 0.32969976 0.56270189 1 C C3 1 0.09205907 0.92018967 0.43685602 1 C C4 1 0.38819636 0.77397598 0.96304626 1 C C5 1 0.46281943 0.73365582 0.23796834 1

C-184046-597-42

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.54020000 _cell_length_b 5.84376000 _cell_length_c 5.84916000 _cell_angle_alpha 48.93695000 _cell_angle_beta 77.85240000 _cell_angle_gamma 78.06896000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 63.72342362 _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 0.76819180 0.70921624 0.90483277 1 C C1 1 0.63067354 0.84269424 0.03839286 1 C C2 1 0.56152915 0.17480788 0.84294214 1 C C3 1 -0.01656224 0.65816895 0.52511006 1 C C4 1 0.56273945 0.64736023 0.37043139 1 C C5 1 0.64872683 0.32197695 0.51760342 1 C C6 1 0.98263455 0.32948901 0.85372356 1 C C7 1 0.78643745 0.18966017 0.38516680 1 C C8 1 0.84717940 0.39161888 0.06563396 1 C C9 1 -0.15257962 0.87003465 0.58727964 1

C-141024-202-24

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.05558000 _cell_length_b 4.08728000 _cell_length_c 4.76328000 _cell_angle_alpha 123.81404000 _cell_angle_beta 60.42935000 _cell_angle_gamma 109.56073000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 42.83888256 _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 -0.20810459 0.84106112 0.48661149 1 C C1 1 1.12753823 0.17257324 0.48622711 1 C C2 1 0.46087437 0.83913878 0.81946798 1 C C3 1 0.45846553 0.17450805 0.15331349 1 C C4 1 0.79410835 0.50602017 0.15292912 1 C C5 1 1.12512939 0.50794251 0.82007262 1

C-177238-3489-41

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48991000 _cell_length_b 3.86593000 _cell_length_c 7.54255000 _cell_angle_alpha 80.83372000 _cell_angle_beta 70.73896000 _cell_angle_gamma 90.02023000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 67.55495019 _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 0.48836317 0.77125374 0.71998105 1 C C1 1 -0.37021507 0.02195371 0.07903220 1 C C2 1 0.67001964 0.56700615 0.54048899 1 C C3 1 1.16785002 0.32360357 0.54253250 1 C C4 1 0.32171230 0.45762560 0.88736629 1 C C5 1 0.05412338 0.83812423 0.15471232 1 C C6 1 0.52957154 0.31357441 0.18265594 1 C C7 1 0.82774563 0.22136270 0.88119184 1 C C8 1 0.10493878 0.49637430 0.10728448 1 C C9 1 0.83664193 0.87938162 0.37402343 1 C C10 1 0.33042927 0.11564776 0.38041944 1 C C11 1 0.99058541 0.01503410 0.71788414 1

C-170342-4227-3

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.46050000 _cell_length_b 3.67137000 _cell_length_c 11.43697000 _cell_angle_alpha 89.65113000 _cell_angle_beta 89.85405000 _cell_angle_gamma 70.45935000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C14 _cell_volume 97.36249814 _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 1.00483846 0.71051885 0.84159135 1 C C1 1 0.38003441 0.97596904 0.58305156 1 C C2 1 0.48688096 0.74530407 0.92050038 1 C C3 1 0.21529930 0.29005949 0.81355669 1 C C4 1 0.67735148 0.36666743 -0.00688777 1 C C5 1 0.27785195 0.16662647 0.94647453 1 C C6 1 0.94461021 0.85630413 0.40216760 1 C C7 1 -0.04930181 -0.16731611 0.27756137 1 C C8 1 0.84140289 0.03420471 0.17859941 1 C C9 1 0.04752753 0.61912428 0.16497443 1 C C10 1 0.65289088 0.40972891 0.12414424 1 C C11 1 0.81597370 0.09011393 0.76701749 1 C C12 1 0.42782707 0.88904136 0.46033060 1 C C13 1 0.85682677 1.02160925 0.64033753 1

C-76038-158-45

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48763000 _cell_length_b 4.09599000 _cell_length_c 7.07219000 _cell_angle_alpha 77.83600000 _cell_angle_beta 90.00612000 _cell_angle_gamma 90.00270000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 70.44284628 _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 -0.10640638 0.29548288 0.82517353 1 C C1 1 0.39337477 0.88277174 0.05114645 1 C C2 1 0.39349269 0.68822132 0.55249639 1 C C3 1 0.89351327 0.98149477 0.75173324 1 C C4 1 0.39348554 0.45677882 0.41519718 1 C C5 1 0.39365906 0.49762768 0.77194677 1 C C6 1 0.89336706 0.10563796 1.04493136 1 C C7 1 0.89344070 0.91115923 0.54631644 1 C C8 1 -0.10657294 0.24206420 0.40951283 1 C C9 1 0.89330275 0.33689265 0.18248318 1 C C10 1 0.39351641 0.81151072 0.84634713 1 C C11 1 0.39333707 0.55150363 0.18795440 1

C-142787-7243-55

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.55555000 _cell_length_b 6.27943000 _cell_length_c 6.29588000 _cell_angle_alpha 74.20937000 _cell_angle_beta 80.26236000 _cell_angle_gamma 103.30203000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C16 _cell_volume 91.66845157 _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 0.46999350 0.52348727 0.44305603 1 C C1 1 0.06294192 0.88111078 0.69714805 1 C C2 1 0.36551499 0.13679717 0.26723475 1 C C3 1 0.18971101 0.58053494 0.10062066 1 C C4 1 0.70094200 0.51851301 0.99958955 1 C C5 1 0.66584133 1.01107046 0.62800834 1 C C6 1 0.84277214 0.18725989 0.38644840 1 C C7 1 -0.02599386 0.44051091 0.35652723 1 C C8 1 -0.16159619 1.00313435 -0.14418600 1 C C9 1 0.87632129 0.61850687 0.74973777 1 C C10 1 0.46913067 0.82936831 0.08162803 1 C C11 1 1.21263228 0.89525144 0.27383896 1 C C12 1 0.63140027 0.77365755 0.31121101 1 C C13 1 1.09258307 0.24248525 0.88751959 1 C C14 1 0.33652890 0.50106904 0.69003837 1 C C15 1 0.55317647 0.27101447 0.01999236 1

C-192712-5928-2

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.45176000 _cell_length_b 6.37383000 _cell_length_c 8.73534000 _cell_angle_alpha 58.39666000 _cell_angle_beta 71.63757000 _cell_angle_gamma 77.71333000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C18 _cell_volume 110.15116616 _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 0.46204469 0.40987344 0.43988511 1 C C1 1 1.35466912 0.63329879 0.45466891 1 C C2 1 0.10626590 0.38084893 0.06678209 1 C C3 1 0.65034780 0.17088715 0.84332640 1 C C4 1 0.56035385 0.75351449 0.65113637 1 C C5 1 0.70969437 0.30059037 0.01704644 1 C C6 1 0.88298746 0.78793204 0.36158084 1 C C7 1 0.13034210 0.88656683 0.15125944 1 C C8 1 0.13463158 0.60522505 0.65674463 1 C C9 1 0.35667151 0.67074431 0.12080147 1 C C10 1 0.69802320 -0.03061677 0.42982893 1 C C11 1 0.37523238 0.89965346 0.74797174 1 C C12 1 1.02361805 0.30054430 0.43641925 1 C C13 1 0.79864341 0.99437437 0.76939923 1 C C14 1 -0.06033810 0.58061538 0.09430756 1 C C15 1 0.64688074 1.03827634 0.05812808 1 C C16 1 1.15844616 1.11099305 0.39486000 1 C C17 1 0.07432468 0.33557115 0.81433709 1

C-157701-8688-31

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.51063000 _cell_length_b 3.63484000 _cell_length_c 3.79178000 _cell_angle_alpha 111.91291000 _cell_angle_beta 97.39857000 _cell_angle_gamma 96.54616000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 43.81978144 _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 0.19500499 0.53777320 0.13065187 1 C C1 1 0.69416743 0.09860263 0.63074195 1 C C2 1 0.00299002 0.13283363 0.93985410 1 C C3 1 0.69453777 0.47856854 0.63120262 1 C C4 1 0.00247093 0.75264892 0.93915844 1 C C5 1 0.50169726 0.69375327 0.44030212 1

C-194805-8779-59

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.45857000 _cell_length_b 7.63666000 _cell_length_c 7.73778000 _cell_angle_alpha 85.26745000 _cell_angle_beta 102.10824000 _cell_angle_gamma 94.35198000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C22 _cell_volume 141.30654321 _cell_formula_units_Z 22 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C C0 1 0.22185298 0.66649723 0.48444746 1 C C1 1 0.64888316 0.24937721 0.50305768 1 C C2 1 0.12706587 0.09124608 0.12799100 1 C C3 1 0.96488374 -0.07404462 0.99087607 1 C C4 1 1.19513168 0.98815254 0.29924738 1 C C5 1 0.45164358 0.31591635 0.92642080 1 C C6 1 0.64816945 0.20376520 0.10017784 1 C C7 1 0.96276707 0.36590199 0.24003340 1 C C8 1 0.10507413 0.29109431 0.42323892 1 C C9 1 0.29270347 0.58607354 0.64503267 1 C C10 1 0.29004194 0.06651237 0.73773812 1 C C11 1 -0.16023960 0.53684495 0.74020095 1 C C12 1 -0.06938479 0.59008813 0.93848099 1 C C13 1 0.44666647 0.49030342 0.99644616 1 C C14 1 0.54533963 0.67555602 0.19687604 1 C C15 1 0.87122022 0.32381768 0.81076569 1 C C16 1 0.47859621 0.47287182 0.18815398 1 C C17 1 0.68053619 0.72476998 0.39245729 1 C C18 1 -0.00224936 0.73677641 0.08313949 1 C C19 1 0.76917790 0.16558886 0.68514479 1 C C20 1 0.71268676 0.91731695 0.35374960 1 C C21 1 0.39154229 0.95783898 -0.11509613 1

C-13946-920-13

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.03468000 _cell_length_b 3.74686000 _cell_length_c 6.03444000 _cell_angle_alpha 86.87776000 _cell_angle_beta 96.96885000 _cell_angle_gamma 40.23563000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 42.81975358 _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 0.50759541 0.43137372 0.40057665 1 C C1 1 1.17248658 0.54181242 0.17930973 1 C C2 1 0.17219188 0.87515968 0.51266622 1 C C3 1 0.50731782 0.76474959 0.73390233 1 C C4 1 0.17220315 0.20848551 0.84598273 1 C C5 1 0.50767866 0.09804748 0.06720005 1

C-40120-327-30

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.46698000 _cell_length_b 4.17193000 _cell_length_c 8.47220000 _cell_angle_alpha 102.11012000 _cell_angle_beta 98.45961000 _cell_angle_gamma 89.96908000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 84.28694145 _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 1.13784444 0.37535122 0.82956848 1 C C1 1 0.88847170 0.92320488 0.47953499 1 C C2 1 0.30539931 0.92099902 0.15026412 1 C C3 1 0.88810543 0.25788090 0.47915717 1 C C4 1 0.38792275 0.75737434 0.47849499 1 C C5 1 0.38750564 0.42258220 0.47761388 1 C C6 1 0.63533381 0.87335762 0.82424627 1 C C7 1 0.13552516 0.70767752 0.82440456 1 C C8 1 0.80733461 0.92171968 0.15266348 1 C C9 1 0.63814686 0.21034472 0.83028626 1

C-130234-1693-63

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.44447000 _cell_length_b 5.57043000 _cell_length_c 8.91603000 _cell_angle_alpha 78.63846000 _cell_angle_beta 75.56726000 _cell_angle_gamma 90.70019000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C18 _cell_volume 115.03111316 _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 0.18162908 0.99480549 0.74135062 1 C C1 1 0.75300370 1.05391823 0.63437637 1 C C2 1 0.68469000 0.01875326 0.28383829 1 C C3 1 0.17439349 0.71397138 0.77736870 1 C C4 1 0.87147122 1.12221423 0.12128219 1 C C5 1 0.51178707 0.61606348 0.03501148 1 C C6 1 0.27204627 0.51305863 0.36640050 1 C C7 1 0.29322477 0.70977198 0.59360825 1 C C8 1 -0.05070545 0.60540886 0.11650563 1 C C9 1 1.09967922 0.96259101 0.36247384 1 C C10 1 0.63977075 0.31013778 0.87488265 1 C C11 1 1.19599968 0.46457717 0.54370470 1 C C12 1 0.45499717 0.18307087 1.04425960 1 C C13 1 0.23127910 0.23802394 0.79480642 1 C C14 1 0.61580864 0.59732911 0.86342761 1 C C15 1 0.87110963 0.86385037 0.53307847 1 C C16 1 0.83412472 0.53982646 0.28425406 1 C C17 1 0.62392055 0.32344795 0.61116965 1

C-72718-9015-23

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47531000 _cell_length_b 4.22403000 _cell_length_c 6.75595000 _cell_angle_alpha 81.13694000 _cell_angle_beta 100.63204000 _cell_angle_gamma 90.00037000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 68.56767760 _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 0.39336304 0.98171080 0.81102172 1 C C1 1 0.07221477 0.31873851 0.17446414 1 C C2 1 0.56391132 0.12795802 0.15815006 1 C C3 1 1.19401569 0.35571366 0.41066199 1 C C4 1 0.73598854 0.18025986 0.49587559 1 C C5 1 1.04470468 0.68105215 0.11626948 1 C C6 1 0.16462736 0.71780451 0.35283941 1 C C7 1 0.50213285 0.85652176 0.03070289 1 C C8 1 -0.15344965 0.05470879 0.71532167 1 C C9 1 0.67291239 0.90847295 0.36881305 1

C-130526-2423-20

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47633000 _cell_length_b 4.25771000 _cell_length_c 5.94105000 _cell_angle_alpha 69.06328000 _cell_angle_beta 77.96640000 _cell_angle_gamma 89.97149000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 57.03003919 _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 0.84205564 0.68719337 0.58014921 1 C C1 1 0.36241051 0.20693122 0.53941602 1 C C2 1 0.39656646 0.89946348 0.46889976 1 C C3 1 0.69965860 0.54465096 0.86499158 1 C C4 1 0.21752074 0.06627032 0.82445121 1 C C5 1 0.66131787 0.16664945 0.93685155 1 C C6 1 -0.09735858 0.42124365 0.45804685 1 C C7 1 0.15871562 0.67857587 0.94565043 1 C C8 1 0.03240606 0.68437815 0.20206573 1 C C9 1 0.53189348 0.89932924 0.20256647 1

C-80172-9169-24

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43850000 _cell_length_b 5.76978000 _cell_length_c 6.08469000 _cell_angle_alpha 60.59810000 _cell_angle_beta 78.41261000 _cell_angle_gamma 77.76108000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 72.41489491 _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 0.91714049 0.04380094 0.19050388 1 C C1 1 0.45415679 0.50384732 0.65884073 1 C C2 1 0.53995453 0.20330317 0.78605683 1 C C3 1 0.12078765 0.12245222 0.70539034 1 C C4 1 0.24944202 1.01668030 0.55175558 1 C C5 1 0.83045668 0.93532313 0.47153021 1 C C6 1 -0.08143494 0.63489520 0.59907870 1 C C7 1 1.45477208 0.09235273 0.06708713 1

C-184066-1258-32

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43270000 _cell_length_b 3.01569000 _cell_length_c 6.40307000 _cell_angle_alpha 97.59047000 _cell_angle_beta 79.23858000 _cell_angle_gamma 109.20648000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 43.45323886 _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 0.63901952 0.08918939 0.78043366 1 C C1 1 0.30542285 0.08882902 0.44757691 1 C C2 1 0.74889902 0.08768033 0.55843886 1 C C3 1 0.41587048 0.08856851 0.22557359 1 C C4 1 0.97272521 1.08945975 0.11379161 1 C C5 1 0.08263792 0.08896321 0.89175798 1

C-142787-7243-51

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.84774000 _cell_length_b 4.52820000 _cell_length_c 6.13934000 _cell_angle_alpha 105.32082000 _cell_angle_beta 106.84253000 _cell_angle_gamma 111.28400000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 86.82819620 _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 0.33147179 0.56296372 0.24751246 1 C C1 1 0.09315309 0.20014001 0.12326457 1 C C2 1 -0.14258133 0.08732583 0.24831363 1 C C3 1 0.35351942 0.15699076 0.81859304 1 C C4 1 0.93793536 0.37670124 0.45245514 1 C C5 1 0.74674799 0.34451861 0.61370567 1 C C6 1 0.59173721 0.51993362 0.94304702 1 C C7 1 0.24764508 0.68407422 0.45309560 1 C C8 1 0.43713614 1.03664909 0.61278338 1 C C9 1 0.09137234 -0.01234596 0.91091444 1 C C10 1 -0.17209148 0.63317648 0.81835207 1 C C11 1 0.59367520 0.73246618 0.15537529 1

C-142763-5042-32

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47355000 _cell_length_b 4.28104000 _cell_length_c 4.80312000 _cell_angle_alpha 63.52540000 _cell_angle_beta 104.92606000 _cell_angle_gamma 89.99837000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 43.60245194 _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 0.75644085 0.36551361 0.36587193 1 C C1 1 0.69374051 0.76183450 0.23992253 1 C C2 1 0.19374051 0.26183450 0.23992253 1 C C3 1 -0.05640176 0.17839580 0.73993021 1 C C4 1 0.25644085 0.86551361 0.36587193 1 C C5 1 0.50647315 0.94864669 0.86587612 1 C C6 1 1.00647315 0.44864669 0.86587612 1 C C7 1 0.44359824 0.67839580 0.73993021 1

C-40142-1323-16

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.27247000 _cell_length_b 3.27471000 _cell_length_c 3.63381000 _cell_angle_alpha 75.45315000 _cell_angle_beta 104.49429000 _cell_angle_gamma 99.22067000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 36.29576761 _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 0.78446333 0.99370563 0.75144258 1 C C1 1 0.41285942 0.40939871 0.13310174 1 C C2 1 0.46811087 0.67608765 0.75136889 1 C C3 1 0.05126197 0.04795204 0.13338392 1 C C4 1 0.83953225 0.26221199 0.36961974 1 C C5 1 0.20135826 0.62256938 0.36954873 1

C-41302-4393-14

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.31160000 _cell_length_b 4.69140000 _cell_length_c 5.53681000 _cell_angle_alpha 72.95991000 _cell_angle_beta 65.52358000 _cell_angle_gamma 71.32506000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 72.87339748 _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 0.70026467 1.00154715 0.96711071 1 C C1 1 0.54112656 0.15070869 0.59139591 1 C C2 1 0.19448848 0.49915998 0.22459683 1 C C3 1 0.44604678 0.24392449 0.34953965 1 C C4 1 0.94512572 0.75590125 0.83101264 1 C C5 1 0.45404565 0.24630357 0.83080229 1 C C6 1 0.93647997 0.75339268 0.35015625 1 C C7 1 0.19932611 0.50138737 -0.04464812 1 C C8 1 0.69149013 0.99836229 0.21324428 1 C C9 1 0.84612645 0.84886864 0.59011435 1

C-28222-3619-23

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.45721000 _cell_length_b 3.40315000 _cell_length_c 5.33344000 _cell_angle_alpha 97.81678000 _cell_angle_beta 90.01315000 _cell_angle_gamma 68.76642000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 41.12742146 _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 0.25453587 0.58705705 0.39129962 1 C C1 1 0.74550525 0.60395120 0.51825809 1 C C2 1 0.28429123 0.52880627 0.11548236 1 C C3 1 0.11519098 0.86677643 0.92176876 1 C C4 1 0.88442514 0.32812706 -0.01306198 1 C C5 1 0.71545883 0.66549670 0.79442845 1

C-73663-9884-36

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.44899000 _cell_length_b 5.85126000 _cell_length_c 7.82777000 _cell_angle_alpha 104.74295000 _cell_angle_beta 71.69786000 _cell_angle_gamma 102.08242000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C16 _cell_volume 101.96107009 _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 0.40027223 0.86116051 0.22844823 1 C C1 1 0.66307745 0.70739608 0.89174544 1 C C2 1 0.25728976 0.85453226 0.87117338 1 C C3 1 0.81420760 0.23530502 1.00226718 1 C C4 1 1.04253659 0.33493233 0.82618506 1 C C5 1 0.44263315 0.64175305 0.07950664 1 C C6 1 0.17825111 0.73126334 0.38713841 1 C C7 1 -0.04846423 0.22379876 0.35893077 1 C C8 1 1.04287235 0.85046928 0.58235942 1 C C9 1 -0.01652532 0.00470172 0.21674755 1 C C10 1 0.83202158 0.50633649 0.12168846 1 C C11 1 0.64581106 0.57745969 0.34182144 1 C C12 1 0.46412949 0.87798694 0.67471714 1 C C13 1 0.62690081 0.44571775 0.79746629 1 C C14 1 0.21748159 0.08841779 1.02542848 1 C C15 1 0.48067307 0.34205428 0.38820302 1

C-184058-8674-43

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48080000 _cell_length_b 3.68742000 _cell_length_c 4.83707000 _cell_angle_alpha 57.48019000 _cell_angle_beta 75.13773000 _cell_angle_gamma 70.33911000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 34.97554372 _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 0.78846743 0.34870747 0.64845325 1 C C1 1 0.46507898 0.69365869 -0.05376305 1 C C2 1 0.26870744 0.16670107 0.87018049 1 C C3 1 1.01123594 0.10929286 0.44181457 1 C C4 1 0.58945486 0.82172726 0.57266580 1 C C5 1 0.04351484 0.40627024 0.07695714 1

C-141045-9787-22

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.77751000 _cell_length_b 3.63912000 _cell_length_c 5.05019000 _cell_angle_alpha 68.04006000 _cell_angle_beta 69.14372000 _cell_angle_gamma 88.49975000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 43.90195334 _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 0.41381169 0.03410020 0.57829125 1 C C1 1 0.22283896 0.62907055 0.76969616 1 C C2 1 0.41336895 0.41536831 0.57877539 1 C C3 1 0.71623753 0.07026761 0.27019292 1 C C4 1 0.71668028 0.68899950 0.26970879 1 C C5 1 0.90721026 0.47529726 0.07878801 1

C-126153-9712-16

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48220000 _cell_length_b 5.65851000 _cell_length_c 6.18855000 _cell_angle_alpha 75.32888000 _cell_angle_beta 101.59154000 _cell_angle_gamma 89.98093000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C14 _cell_volume 82.25218669 _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 0.82936190 0.12077648 0.11911391 1 C C1 1 0.61751717 1.00141415 0.68866994 1 C C2 1 0.36276946 0.74177399 0.18338585 1 C C3 1 0.82711319 0.38784764 0.11494974 1 C C4 1 0.29539589 0.54070615 1.05171252 1 C C5 1 0.29784862 1.00701479 0.05628462 1 C C6 1 -0.06135334 0.19079286 0.33151903 1 C C7 1 0.48295255 0.66624556 0.42732271 1 C C8 1 0.54645485 0.40598739 0.55078273 1 C C9 1 0.16590264 0.60498777 0.78748794 1 C C10 1 0.12258694 0.36677156 0.70216852 1 C C11 1 0.17316420 1.07755244 0.80070214 1 C C12 1 0.50311198 0.18759710 0.46055196 1 C C13 1 0.60727743 0.74224139 0.66807730 1

C-47638-2587-17

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.50448000 _cell_length_b 4.60181000 _cell_length_c 6.69601000 _cell_angle_alpha 111.97350000 _cell_angle_beta 75.78253000 _cell_angle_gamma 102.39997000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 68.72367130 _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 1.01765314 0.74674551 0.99969039 1 C C1 1 0.02206348 0.37864724 0.19369305 1 C C2 1 0.28621023 0.31731038 0.51463829 1 C C3 1 1.00707992 0.37879408 0.95291198 1 C C4 1 0.43467038 0.87511200 0.14254838 1 C C5 1 0.39713446 0.66376093 0.61138721 1 C C6 1 0.63345794 0.82585538 0.45364905 1 C C7 1 0.50764457 0.20608047 0.82952794 1 C C8 1 0.68622330 0.17757789 0.58223260 1 C C9 1 0.18602096 0.72707564 0.31460319 1 C C10 1 0.27849807 0.85875504 0.81286243 1 C C11 1 0.43965826 0.23157874 0.25719650 1

C-170916-5949-46

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.67460000 _cell_length_b 3.46348000 _cell_length_c 3.89858000 _cell_angle_alpha 101.54981000 _cell_angle_beta 98.09181000 _cell_angle_gamma 99.48603000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 60.00165206 _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 0.42740422 0.50072191 0.50812922 1 C C1 1 0.14254105 0.03043754 0.03214133 1 C C2 1 0.13828316 0.34319444 0.34451326 1 C C3 1 0.90006469 0.78916963 0.78870440 1 C C4 1 0.58868918 0.79294860 0.79586483 1 C C5 1 0.90393608 0.47483909 0.47807441 1 C C6 1 0.45415498 0.02524829 0.02794789 1 C C7 1 0.61453533 0.31266420 0.31928536 1

C-145317-4010-54

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48457000 _cell_length_b 4.67633000 _cell_length_c 4.08655000 _cell_angle_alpha 83.30835000 _cell_angle_beta 89.99668000 _cell_angle_gamma 74.62279000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 45.44506419 _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 0.97017358 0.66817259 -0.03340456 1 C C1 1 0.48412848 0.63904670 0.49142178 1 C C2 1 0.75753547 0.09748544 0.43003445 1 C C3 1 0.25877959 0.09555596 0.20487402 1 C C4 1 0.42803884 0.75456574 0.13572744 1 C C5 1 0.13989357 0.32647480 0.89813810 1 C C6 1 0.91289658 0.78259300 0.61095422 1 C C7 1 0.64084718 0.32415928 0.67265305 1

C-41300-4225-1

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.63162000 _cell_length_b 3.79194000 _cell_length_c 3.56597000 _cell_angle_alpha 81.76097000 _cell_angle_beta 97.47836000 _cell_angle_gamma 69.23004000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 44.56386531 _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 0.79507829 0.38770351 0.89627353 1 C C1 1 0.44799489 0.08011550 0.20002967 1 C C2 1 0.00811865 0.58018838 0.70083036 1 C C3 1 0.41429453 0.38678783 0.89561069 1 C C4 1 0.85421165 0.88657338 0.39442912 1 C C5 1 1.06760339 0.07894210 0.19957254 1

C-9590-2380-34

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.29190000 _cell_length_b 4.23887000 _cell_length_c 7.25815000 _cell_angle_alpha 89.97767000 _cell_angle_beta 74.40401000 _cell_angle_gamma 49.77706000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 72.38797870 _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 0.86552103 0.19360827 0.38345009 1 C C1 1 0.86524923 0.83049380 0.38357507 1 C C2 1 0.20601239 0.52292909 0.50001210 1 C C3 1 0.69644407 0.91554671 0.06545965 1 C C4 1 0.86870677 0.34829394 0.87114398 1 C C5 1 0.03761227 0.24459853 0.18141527 1 C C6 1 -0.13289973 0.67359606 0.87111559 1 C C7 1 0.03381989 0.08997280 0.69462316 1 C C8 1 0.20614366 0.16038515 0.50000171 1 C C9 1 1.03786327 0.60760304 0.18134160 1 C C10 1 0.03540292 0.76459621 0.69459806 1 C C11 1 0.69626883 0.27793439 0.06552032 1

C-28224-863-20

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.62350000 _cell_length_b 3.66461000 _cell_length_c 4.66946000 _cell_angle_alpha 67.11533000 _cell_angle_beta 105.83210000 _cell_angle_gamma 89.35479000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 39.43988927 _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 -0.08463079 0.68625907 0.75018617 1 C C1 1 0.63703538 0.77557712 0.19485358 1 C C2 1 0.63821283 0.15045899 0.19446833 1 C C3 1 -0.20061400 0.11410052 0.51859839 1 C C4 1 0.80221192 0.48846382 0.51892201 1 C C5 1 0.52183207 0.57928376 -0.03688889 1

C-152571-7702-23

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.26937000 _cell_length_b 3.62974000 _cell_length_c 4.23596000 _cell_angle_alpha 131.55662000 _cell_angle_beta 95.24816000 _cell_angle_gamma 75.51856000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 36.22785601 _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 0.65909007 0.92995484 0.36678119 1 C C1 1 0.80731447 0.11989125 0.79300328 1 C C2 1 0.44718870 0.48032379 0.15418068 1 C C3 1 0.07640851 0.68373244 0.73871720 1 C C4 1 0.39290364 0.36660654 0.42177848 1 C C5 1 1.02065221 0.56937413 1.00570526 1

C-130501-2246-10

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.51712000 _cell_length_b 3.51579000 _cell_length_c 4.83442000 _cell_angle_alpha 111.31809000 _cell_angle_beta 111.35268000 _cell_angle_gamma 119.99965000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 35.51229096 _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 0.26517964 0.83944836 0.08302855 1 C C1 1 0.29453236 0.17268970 0.41626664 1 C C2 1 0.89567830 0.23787533 0.24969225 1 C C3 1 0.93209901 0.81041608 0.74976340 1 C C4 1 0.86652590 0.20888004 -0.08368960 1 C C5 1 0.22924099 0.87554459 0.58303936 1

C-176685-9184-28

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.46057000 _cell_length_b 8.37364000 _cell_length_c 6.06673000 _cell_angle_alpha 132.61515000 _cell_angle_beta 66.02145000 _cell_angle_gamma 116.20500000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C14 _cell_volume 81.43464925 _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 0.62214094 0.14352736 0.86643014 1 C C1 1 0.53997630 0.42069559 0.86501133 1 C C2 1 0.73298579 0.98754038 0.52036612 1 C C3 1 0.64938487 0.27967958 0.54185690 1 C C4 1 0.86305353 0.38505073 -0.01139915 1 C C5 1 0.45606179 0.71282695 -0.11355281 1 C C6 1 -0.13728058 0.61147964 0.32758500 1 C C7 1 0.32673185 0.08902605 0.07909750 1 C C8 1 -0.43318403 0.55687597 0.54030572 1 C C9 1 0.54821615 0.73501678 0.32718572 1 C C10 1 0.76518991 0.65776556 -0.00512413 1 C C11 1 0.32689862 0.31544962 0.41819158 1 C C12 1 0.42513334 0.04272029 0.41164678 1 C C13 1 0.64053741 -0.03461139 0.07956931 1

C-28250-3871-49

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.44652000 _cell_length_b 4.56926000 _cell_length_c 7.66320000 _cell_angle_alpha 123.69939000 _cell_angle_beta 90.01681000 _cell_angle_gamma 105.49304000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 67.49187535 _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 0.38051621 0.81882231 0.96831734 1 C C1 1 0.79290905 0.64196693 -0.06631577 1 C C2 1 0.01458470 0.07980367 0.75620892 1 C C3 1 0.16329425 0.38263065 0.22340368 1 C C4 1 0.37157096 0.79871871 0.41998114 1 C C5 1 1.06489443 1.18842185 0.33515412 1 C C6 1 0.59107864 0.23685809 0.07892618 1 C C7 1 0.90776378 -0.12886050 0.54571052 1 C C8 1 0.51268887 0.08129187 0.36996235 1 C C9 1 0.60369072 0.25817711 0.88232332 1

C-53801-6753-25

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.55131000 _cell_length_b 2.46002000 _cell_length_c 6.27702000 _cell_angle_alpha 78.67635000 _cell_angle_beta 102.11278000 _cell_angle_gamma 90.20163000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 37.74018059 _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 0.26367696 0.57673127 0.12746573 1 C C1 1 0.84771648 0.49978985 0.28745156 1 C C2 1 0.08842656 0.25917484 0.76574766 1 C C3 1 1.02980644 0.81787823 0.64786764 1 C C4 1 -0.08636107 -0.06534030 0.41835364 1 C C5 1 0.19888783 0.14268910 -0.00423512 1

C-152560-3717-30

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.55002000 _cell_length_b 3.28584000 _cell_length_c 6.17870000 _cell_angle_alpha 63.27567000 _cell_angle_beta 65.02343000 _cell_angle_gamma 77.34363000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 58.31617690 _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 0.11500928 0.36077235 0.28484165 1 C C1 1 0.67771026 0.16005311 0.41538976 1 C C2 1 0.48369512 0.01641513 0.88376412 1 C C3 1 0.30719317 0.50588781 0.81646395 1 C C4 1 0.48920357 0.01060069 0.26693398 1 C C5 1 0.13269241 0.69823462 1.02369022 1 C C6 1 0.65865025 0.82380694 0.67658735 1 C C7 1 0.30251973 0.51162762 0.43327645 1 C C8 1 0.77317747 0.02558248 -0.01027378 1 C C9 1 1.01796203 0.49569456 0.71071220 1

C-126177-4900-8

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.51284000 _cell_length_b 4.11210000 _cell_length_c 4.19188000 _cell_angle_alpha 119.38630000 _cell_angle_beta 107.71879000 _cell_angle_gamma 89.99700000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 35.36490006 _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 0.18590273 0.92484013 0.79983712 1 C C1 1 0.56920454 -0.05644215 0.57542053 1 C C2 1 0.37721853 0.59944057 0.18765883 1 C C3 1 0.56956189 0.31296994 0.57585167 1 C C4 1 0.18605903 0.55614089 0.80002868 1 C C5 1 0.37734718 0.26924341 0.18786378 1

C-142849-8420-15

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48320000 _cell_length_b 7.30715000 _cell_length_c 8.60108000 _cell_angle_alpha 103.81839000 _cell_angle_beta 98.31070000 _cell_angle_gamma 99.79769000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C24 _cell_volume 146.51692959 _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 0.82979043 0.12823234 0.72391217 1 C C1 1 0.36791261 0.96016462 0.96786191 1 C C2 1 0.64623831 0.48402568 1.00658342 1 C C3 1 0.24488307 0.88378166 0.80016299 1 C C4 1 0.61207795 1.04460876 0.36993946 1 C C5 1 0.23378428 0.42552253 0.24037450 1 C C6 1 -0.21219951 0.70066568 0.06588134 1 C C7 1 0.24205230 -0.00292429 0.67959052 1 C C8 1 0.50805572 0.71521073 0.48699679 1 C C9 1 0.27682204 0.34866906 0.39484565 1 C C10 1 0.94509202 0.34830266 0.72994647 1 C C11 1 0.28314423 0.76276323 0.99366756 1 C C12 1 0.44600281 0.52922152 0.54944079 1 C C13 1 0.05586637 0.93381802 0.36975697 1 C C14 1 0.08937668 0.84645808 0.51935322 1 C C15 1 1.48859754 0.17115577 0.00501518 1 C C16 1 0.37574987 0.64542350 0.29946283 1 C C17 1 0.14857850 0.69368144 0.79971004 1 C C18 1 0.95799150 0.20232093 0.91083602 1 C C19 1 0.89468149 0.73660264 0.24741379 1 C C20 1 -0.00848594 0.51690755 0.65493441 1 C C21 1 1.05882054 0.40585019 0.91041013 1 C C22 1 0.71640785 0.23400592 0.38966378 1 C C23 1 0.65279333 0.36722789 0.13772235 1

C-107746-1080-12

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.42548000 _cell_length_b 4.15636000 _cell_length_c 6.33338000 _cell_angle_alpha 69.15136000 _cell_angle_beta 79.05173000 _cell_angle_gamma 90.08068000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 58.41545837 _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 0.62839545 0.42378545 0.61387632 1 C C1 1 0.82443191 0.02432756 0.21983720 1 C C2 1 0.27635293 0.87999770 0.31908952 1 C C3 1 -0.03729955 0.63758580 0.93230264 1 C C4 1 0.17818475 0.56828001 0.51445147 1 C C5 1 0.50323022 0.18286710 0.85874563 1 C C6 1 0.94601578 0.26478885 0.97498801 1 C C7 1 0.47641721 0.80927144 0.90273641 1

C-184033-8328-15

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.97585000 _cell_length_b 4.45131000 _cell_length_c 4.52793000 _cell_angle_alpha 76.81024000 _cell_angle_beta 64.35599000 _cell_angle_gamma 55.14822000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 59.26347717 _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 0.66011596 0.62943762 0.79124055 1 C C1 1 0.50872322 0.37440507 0.86684508 1 C C2 1 0.22144073 0.05102352 0.18511129 1 C C3 1 0.42667946 0.25720696 0.61344274 1 C C4 1 -0.09364520 0.00069094 0.81866452 1 C C5 1 0.94708861 -0.04737710 0.47356914 1 C C6 1 1.10678507 0.44351332 0.17767697 1 C C7 1 0.74193346 0.74645275 0.04494053 1 C C8 1 0.26244427 1.00316523 0.83973858 1 C C9 1 0.06181933 0.56012429 0.48085459 1

C-170356-2444-13

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48398000 _cell_length_b 4.77371000 _cell_length_c 4.99773000 _cell_angle_alpha 83.40062000 _cell_angle_beta 90.01470000 _cell_angle_gamma 75.00856000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 56.83799175 _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 0.61981268 0.36260028 0.83859053 1 C C1 1 0.24837198 0.10365756 0.21503697 1 C C2 1 0.11333960 0.37450705 0.36812332 1 C C3 1 0.34114162 0.91640026 0.77058200 1 C C4 1 0.97455733 0.64726472 0.16215684 1 C C5 1 0.47600294 0.64417416 -0.02378627 1 C C6 1 0.83598093 0.92760102 0.30203720 1 C C7 1 0.63957872 0.32055449 0.54094486 1 C C8 1 0.20722493 0.18644184 0.92588404 1 C C9 1 0.81326458 0.97073201 0.59874432 1

C-40091-1213-2

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47332000 _cell_length_b 4.47114000 _cell_length_c 4.25059000 _cell_angle_alpha 68.59448000 _cell_angle_beta 90.01294000 _cell_angle_gamma 123.61864000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 35.18656833 _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 0.16652172 0.26907528 0.66258320 1 C C1 1 0.60198642 0.70393056 0.38476247 1 C C2 1 -0.28728704 0.31543688 0.16190386 1 C C3 1 0.55568564 0.15848150 0.88413704 1 C C4 1 0.12146647 0.72360594 0.16196692 1 C C5 1 1.00966020 0.11217794 0.38481160 1

C-113039-2678-30

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.46677000 _cell_length_b 5.52935000 _cell_length_c 7.54735000 _cell_angle_alpha 92.17735000 _cell_angle_beta 90.07061000 _cell_angle_gamma 103.05711000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C16 _cell_volume 100.20404355 _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 0.73901817 0.02766228 0.57668276 1 C C1 1 0.94812922 0.44888425 0.67902919 1 C C2 1 0.61448863 0.77534381 0.64944938 1 C C3 1 0.25414923 0.05520928 0.46616953 1 C C4 1 0.47327716 0.50120747 0.57152834 1 C C5 1 1.15133869 0.85481348 0.93313284 1 C C6 1 0.08906230 0.72469029 0.75651838 1 C C7 1 0.93273330 0.41356831 0.29312024 1 C C8 1 0.30061300 0.15945991 0.86104631 1 C C9 1 0.18536097 0.91069061 0.30436542 1 C C10 1 0.41954410 0.39289632 0.38974460 1 C C11 1 0.66604540 0.87679975 0.21225754 1 C C12 1 0.81940464 0.19579443 0.74972150 1 C C13 1 0.37751904 0.31630432 0.02209971 1 C C14 1 -0.10345270 0.35258206 0.11206056 1 C C15 1 0.63595765 0.82676472 0.03251758 1

C-76012-3178-29

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.45686000 _cell_length_b 3.66477000 _cell_length_c 6.45942000 _cell_angle_alpha 105.70645000 _cell_angle_beta 79.04600000 _cell_angle_gamma 109.54257000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 52.44452324 _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 -0.05441102 0.60411025 0.51559832 1 C C1 1 0.58591841 0.54203310 0.17192041 1 C C2 1 1.22223972 0.48281857 0.83891102 1 C C3 1 0.21052149 0.70473702 0.08439773 1 C C4 1 0.49017176 0.58835426 0.40908182 1 C C5 1 -0.00282726 0.08238933 0.88954678 1 C C6 1 0.43745526 1.10678448 0.03556662 1 C C7 1 -0.15169356 0.64720028 0.75244849 1

C-137421-6940-55

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.50181000 _cell_length_b 4.84483000 _cell_length_c 10.27582000 _cell_angle_alpha 94.68587000 _cell_angle_beta 107.37861000 _cell_angle_gamma 86.37871000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C20 _cell_volume 118.37035700 _cell_formula_units_Z 20 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C C0 1 1.25709086 0.09852175 0.69920807 1 C C1 1 0.03474722 0.08517477 0.32357008 1 C C2 1 -0.24175523 0.84694107 0.08651175 1 C C3 1 0.25627238 0.62063748 0.70990629 1 C C4 1 0.46746639 0.72611314 0.84522233 1 C C5 1 0.08254983 0.85191222 0.63163652 1 C C6 1 0.34208303 0.62212170 0.44880604 1 C C7 1 -0.07283683 0.31926999 0.22838389 1 C C8 1 0.62629614 0.09053901 0.41780448 1 C C9 1 0.21900801 0.01236954 0.05982037 1 C C10 1 0.31922848 0.28792554 0.13936096 1 C C11 1 1.15695407 0.43054198 0.00205902 1 C C12 1 -0.17209802 0.81135683 0.48744948 1 C C13 1 0.62577311 0.60106993 0.98103338 1 C C14 1 1.07157669 0.58621848 0.30235564 1 C C15 1 0.05686191 0.14310889 0.92369498 1 C C16 1 0.47065928 0.04564490 0.84600780 1 C C17 1 0.57381557 0.35205618 0.52661378 1 C C18 1 0.17676908 0.35286120 0.62508278 1 C C19 1 0.94926562 0.81973770 0.23563893 1

C-72746-903-11

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47761000 _cell_length_b 2.47801000 _cell_length_c 6.31074000 _cell_angle_alpha 89.99993000 _cell_angle_beta 78.68348000 _cell_angle_gamma 59.97479000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 32.67275042 _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 0.68167387 0.58533742 0.61799826 1 C C1 1 0.84977715 0.50038808 0.36701482 1 C C2 1 0.12491437 0.36234851 0.94940414 1 C C3 1 0.29160684 0.28012689 0.70175501 1 C C4 1 0.57151112 0.13893679 0.28347778 1 C C5 1 0.73627125 0.05631902 0.03267220 1

C-96667-7746-33

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43850000 _cell_length_b 4.88367000 _cell_length_c 6.53605000 _cell_angle_alpha 84.68047000 _cell_angle_beta 79.27555000 _cell_angle_gamma 60.02384000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 66.24707114 _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 0.20954423 0.92285596 0.95909032 1 C C1 1 0.18802004 0.43055284 0.98685397 1 C C2 1 0.58135045 0.58366190 0.89324617 1 C C3 1 0.47605882 0.47400403 0.32185365 1 C C4 1 0.70299222 0.58421207 0.64524982 1 C C5 1 0.39351941 -0.07649842 0.58018310 1 C C6 1 0.74134003 0.08061431 0.56855754 1 C C7 1 0.54610542 1.07979187 -0.02709141 1 C C8 1 0.02837104 0.47373604 0.21754854 1 C C9 1 0.40226675 0.43121310 0.55194449 1

C-72730-1850-13

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.44405000 _cell_length_b 4.17469000 _cell_length_c 6.67761000 _cell_angle_alpha 82.59777000 _cell_angle_beta 89.99708000 _cell_angle_gamma 90.00546000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 67.56485585 _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 0.25654589 0.29796212 0.42020300 1 C C1 1 0.75480092 0.38522037 0.86404796 1 C C2 1 0.25395839 0.76520526 0.13190017 1 C C3 1 -0.24365188 0.78724594 0.51911285 1 C C4 1 0.75383846 0.92328889 0.11523117 1 C C5 1 0.75462773 0.27957689 1.08662531 1 C C6 1 0.25478255 0.41084786 0.18180797 1 C C7 1 0.25614910 0.58976187 0.54998821 1 C C8 1 0.75671415 0.10716155 0.47111693 1 C C9 1 1.25495259 0.43949074 0.76682002 1

C-177273-2684-56

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.45589000 _cell_length_b 3.66432000 _cell_length_c 6.42384000 _cell_angle_alpha 83.90251000 _cell_angle_beta 100.95354000 _cell_angle_gamma 70.40600000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 52.55914710 _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 0.41914088 0.54438163 0.07355800 1 C C1 1 0.55831107 0.98382060 0.79141504 1 C C2 1 0.83932196 0.55832663 0.92684518 1 C C3 1 0.23904819 0.95097565 0.12125466 1 C C4 1 0.41333032 1.03712682 0.55372148 1 C C5 1 0.84541043 0.06731924 0.44661042 1 C C6 1 0.69919613 0.11940921 0.20892502 1 C C7 1 0.01853083 0.15199681 0.87908230 1

C-136247-3248-20

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.31925000 _cell_length_b 5.22524000 _cell_length_c 4.84097000 _cell_angle_alpha 120.55281000 _cell_angle_beta 94.14369000 _cell_angle_gamma 85.98360000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 72.06084420 _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 0.71789101 0.20628605 0.30280373 1 C C1 1 0.07693588 0.85372397 0.77439947 1 C C2 1 0.32729733 0.59626766 0.64575339 1 C C3 1 0.96315123 0.96364502 1.08984723 1 C C4 1 1.10687918 0.81542637 0.25556280 1 C C5 1 -0.03769078 0.96474070 0.57162747 1 C C6 1 0.47150809 0.44837504 0.81186856 1 C C7 1 0.71742686 0.20651075 0.59896981 1 C C8 1 0.47222260 0.44736774 0.32943175 1 C C9 1 0.35734979 0.55821561 0.12673788 1

C-157715-9420-21

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48769000 _cell_length_b 3.60419000 _cell_length_c 7.31073000 _cell_angle_alpha 82.88062000 _cell_angle_beta 80.21080000 _cell_angle_gamma 69.78780000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 60.46581830 _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 0.22980930 0.15625231 0.63464616 1 C C1 1 0.63264145 0.93225761 0.04913659 1 C C2 1 0.86401089 0.51614920 0.00615774 1 C C3 1 0.49535630 0.32718599 0.93155747 1 C C4 1 0.20493992 0.55023341 0.29200303 1 C C5 1 0.47243031 0.71680001 0.58954268 1 C C6 1 0.60508815 0.31498820 0.72668013 1 C C7 1 0.09882546 0.55886033 0.49714156 1 C C8 1 1.06294968 -0.05370902 0.17473595 1 C C9 1 0.83575214 0.36274665 0.21707959 1

C-53824-8786-34

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.69011000 _cell_length_b 2.48184000 _cell_length_c 4.84474000 _cell_angle_alpha 75.07475000 _cell_angle_beta 57.35661000 _cell_angle_gamma 70.30281000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 35.01394710 _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 0.33229187 0.02928637 0.96812896 1 C C1 1 0.38879966 0.28519661 0.39628789 1 C C2 1 0.04470927 0.60763926 0.09903914 1 C C3 1 0.57157238 0.80458981 0.17466295 1 C C4 1 0.62808017 0.06050005 0.60282187 1 C C5 1 -0.08433723 0.48214716 0.47191170 1

C-136247-3248-19

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.88994000 _cell_length_b 4.23714000 _cell_length_c 3.94424000 _cell_angle_alpha 113.73473000 _cell_angle_beta 110.10859000 _cell_angle_gamma 84.16418000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 55.83261970 _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 0.44599067 -0.03120592 0.86675208 1 C C1 1 0.41416397 0.25804381 0.24265899 1 C C2 1 0.01029887 0.46766788 0.60539055 1 C C3 1 1.07249043 0.16462892 0.26317006 1 C C4 1 0.69059504 0.34701475 0.68140258 1 C C5 1 0.44589680 0.62281175 0.24658089 1 C C6 1 0.41437072 0.60377188 0.86275658 1 C C7 1 0.16927371 0.87974044 0.42767681 1 C C8 1 0.85041491 0.75944416 0.50478750 1 C C9 1 0.78725677 0.06224412 0.84626946 1

C-57165-511-13

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47672000 _cell_length_b 7.83159000 _cell_length_c 6.14870000 _cell_angle_alpha 60.41322000 _cell_angle_beta 113.77025000 _cell_angle_gamma 90.05263000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C16 _cell_volume 91.92778772 _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 0.26735152 0.61071186 0.65047646 1 C C1 1 0.55008445 0.42508440 0.43535962 1 C C2 1 0.12968339 0.28679275 0.51519368 1 C C3 1 0.42835170 0.10913973 0.81241528 1 C C4 1 0.68914866 0.32135729 0.07399305 1 C C5 1 0.21808197 0.58155411 0.10288319 1 C C6 1 0.59604684 0.54062680 0.98021980 1 C C7 1 0.05807394 0.30096750 0.94329486 1 C C8 1 1.12935999 0.80206845 1.01373148 1 C C9 1 0.98303835 0.17984562 0.37022203 1 C C10 1 1.07969747 0.10587509 -0.03604524 1 C C11 1 0.02767808 0.83645851 0.41107313 1 C C12 1 0.75691557 0.49824390 0.64084346 1 C C13 1 1.33903440 0.88569567 0.22256257 1 C C14 1 0.44903946 -0.09172984 0.83310039 1 C C15 1 0.14461351 -0.03156085 0.53102013 1

C-193962-9528-47

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.42994000 _cell_length_b 2.43004000 _cell_length_c 8.49024000 _cell_angle_alpha 87.44262000 _cell_angle_beta 81.78103000 _cell_angle_gamma 59.98143000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 42.94182615 _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 0.21760896 0.65224547 1.00649454 1 C C1 1 0.89632481 0.96446171 0.34145906 1 C C2 1 0.71807912 0.04009571 0.67360970 1 C C3 1 0.55161153 0.98483507 1.00591523 1 C C4 1 0.56280325 0.63181451 0.34124106 1 C C5 1 0.05112933 0.37406512 0.67376490 1

C-152571-7702-31

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.27270000 _cell_length_b 3.27604000 _cell_length_c 6.11376000 _cell_angle_alpha 108.07146000 _cell_angle_beta 108.05936000 _cell_angle_gamma 81.07955000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 59.11933020 _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 0.83251842 0.44703898 0.85651882 1 C C1 1 0.46981654 0.80795962 0.85618496 1 C C2 1 0.06692119 0.67888387 0.32484519 1 C C3 1 0.41411814 0.07423525 0.09047569 1 C C4 1 0.12986411 0.46647315 0.71420163 1 C C5 1 0.70503851 0.04044492 0.32466807 1 C C6 1 0.09794778 0.39207095 0.09055603 1 C C7 1 0.86764145 0.48013830 0.46740453 1 C C8 1 0.49075547 0.10467987 0.71413340 1 C C9 1 0.50707810 0.84239409 0.46772688 1

C-73663-9884-17

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.51108000 _cell_length_b 4.97746000 _cell_length_c 7.84446000 _cell_angle_alpha 131.02686000 _cell_angle_beta 98.67579000 _cell_angle_gamma 90.37574000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 72.38363349 _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 0.14569385 0.55708626 1.03787405 1 C C1 1 0.28856218 0.84382631 0.31612956 1 C C2 1 0.89248286 0.80051198 0.59305870 1 C C3 1 0.45283093 -0.05246714 0.74834658 1 C C4 1 0.36697460 0.21951653 0.39939127 1 C C5 1 0.61529410 0.33090464 0.97617489 1 C C6 1 0.94243079 0.43329545 0.53312962 1 C C7 1 0.24208765 0.68947264 0.77917207 1 C C8 1 0.81088534 0.74213789 0.37412667 1 C C9 1 0.74082351 0.33611896 0.17463369 1 C C10 1 0.26245825 1.16848061 1.18007251 1 C C11 1 1.18494335 0.77685207 0.97493929 1

C-80186-3462-34

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.42592000 _cell_length_b 4.15540000 _cell_length_c 6.28747000 _cell_angle_alpha 69.46310000 _cell_angle_beta 101.09201000 _cell_angle_gamma 89.97448000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 58.08561371 _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 0.90361539 0.69442361 0.15188167 1 C C1 1 0.54906929 1.23617136 0.44455627 1 C C2 1 0.21152417 0.45444417 0.76263586 1 C C3 1 0.23187162 0.08015640 0.80721431 1 C C4 1 0.35583632 0.83937205 0.05314365 1 C C5 1 0.69798530 0.62522180 0.73263553 1 C C6 1 0.67444400 -0.00222152 0.69014838 1 C C7 1 1.00033281 0.38087684 0.34562644 1

C-53797-7447-9

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.13919000 _cell_length_b 6.27594000 _cell_length_c 6.06587000 _cell_angle_alpha 61.69527000 _cell_angle_beta 81.00449000 _cell_angle_gamma 91.36988000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C14 _cell_volume 103.26084705 _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 0.44467361 0.68511474 0.16839428 1 C C1 1 0.43757664 0.67561377 0.73308743 1 C C2 1 0.84840857 0.08075186 0.61369066 1 C C3 1 0.75881718 0.98179728 0.28105997 1 C C4 1 0.35937051 0.59882992 -0.00307879 1 C C5 1 0.26767651 0.50867247 0.42982146 1 C C6 1 0.67740784 0.90672881 0.54472024 1 C C7 1 1.07160723 0.30926470 0.42275382 1 C C8 1 0.97966622 0.21077384 0.10894847 1 C C9 1 0.03867005 0.27369602 0.85455357 1 C C10 1 0.25976324 0.50258066 0.66376068 1 C C11 1 0.84153270 0.07423726 0.84788936 1 C C12 1 0.13385583 0.37091805 0.16906919 1 C C13 1 0.66960896 0.89550023 1.11024448 1

C-96700-8739-23

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.46118000 _cell_length_b 3.35771000 _cell_length_c 4.48658000 _cell_angle_alpha 111.96809000 _cell_angle_beta 84.62071000 _cell_angle_gamma 104.48707000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 33.29142626 _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 0.73121380 0.96332685 0.12842647 1 C C1 1 0.31242775 0.23615404 0.12842437 1 C C2 1 0.81247248 0.57621119 0.80646113 1 C C3 1 0.52560045 0.71693179 0.36164863 1 C C4 1 0.02579794 0.82275150 0.57227482 1 C C5 1 0.23106258 0.30199503 0.80625658 1

C-40110-5594-50

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.45842000 _cell_length_b 3.40142000 _cell_length_c 5.94575000 _cell_angle_alpha 107.87990000 _cell_angle_beta 101.93987000 _cell_angle_gamma 111.19596000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 41.18826568 _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 0.12445889 0.17149161 0.83396867 1 C C1 1 -0.04098928 0.77660236 0.89975971 1 C C2 1 0.73246670 -0.08070904 0.30347457 1 C C3 1 0.35082032 0.02826766 0.43018315 1 C C4 1 0.48618278 0.70387029 0.02722914 1 C C5 1 0.59714630 0.24402673 0.70642735 1

C-13696-4228-52

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.99235000 _cell_length_b 4.24999000 _cell_length_c 4.81593000 _cell_angle_alpha 84.67497000 _cell_angle_beta 107.79745000 _cell_angle_gamma 106.30395000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 55.96857996 _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 0.78192164 0.54352595 0.78288040 1 C C1 1 -0.08372188 0.04332152 0.03935354 1 C C2 1 0.51538405 1.03221929 0.52397135 1 C C3 1 0.73113684 0.86906167 0.78314355 1 C C4 1 0.86400729 0.36853510 0.03982521 1 C C5 1 -0.08560661 0.53073588 0.30107678 1 C C6 1 0.73474316 0.38200528 0.52265531 1 C C7 1 1.13312041 0.88062501 0.29921726 1

C-148228-7950-4

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.46559000 _cell_length_b 4.75495000 _cell_length_c 8.28051000 _cell_angle_alpha 85.94122000 _cell_angle_beta 72.64166000 _cell_angle_gamma 89.99152000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C16 _cell_volume 92.40267489 _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 0.43878612 -0.05191794 0.87676823 1 C C1 1 0.87701593 0.40413162 0.93901807 1 C C2 1 -0.06540272 0.39221749 0.38331152 1 C C3 1 0.43478387 0.56844944 0.38325297 1 C C4 1 0.57366327 0.74566028 0.73944115 1 C C5 1 0.96534675 0.13005517 0.84919975 1 C C6 1 0.11858084 0.95122767 0.20042280 1 C C7 1 0.52639364 0.85089945 0.29235631 1 C C8 1 0.27239328 0.46977666 0.04554115 1 C C9 1 0.11191613 0.27042338 0.20689778 1 C C10 1 1.04978751 0.56716377 0.76319028 1 C C11 1 0.27385761 -0.20777884 0.04466138 1 C C12 1 0.14229997 0.29482382 0.66971514 1 C C13 1 0.74411292 0.22586978 0.56859723 1 C C14 1 0.75043441 0.90564114 0.56414977 1 C C15 1 0.33870777 0.82694271 0.47716147 1