Datasets:

albertvillanova

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carbon_24

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C-130226-8288-23

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48339000 _cell_length_b 7.30957000 _cell_length_c 8.40218000 _cell_angle_alpha 119.33987000 _cell_angle_beta 107.17786000 _cell_angle_gamma 90.00610000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C22 _cell_volume 125.09064634 _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 0.86802622 0.67115301 0.67854329 1 C C1 1 0.15631482 0.36842748 0.46821102 1 C C2 1 0.67247192 0.64854423 0.48315263 1 C C3 1 0.88906877 0.31849409 0.70180425 1 C C4 1 1.11005466 0.46432130 0.91837926 1 C C5 1 0.30801843 0.98376840 0.62035054 1 C C6 1 -0.11192205 0.68231690 0.20029362 1 C C7 1 0.48542102 0.81316467 0.29807386 1 C C8 1 0.08682949 0.13747536 0.39789676 1 C C9 1 0.51557917 1.00975680 0.82616379 1 C C10 1 0.47798781 1.02005092 0.28968386 1 C C11 1 0.78606058 0.44005494 0.59756850 1 C C12 1 1.26561093 0.95587334 0.07441933 1 C C13 1 0.30219824 0.18192320 0.61508892 1 C C14 1 0.68186673 0.60943538 0.98996437 1 C C15 1 0.24538652 0.35464596 0.05592835 1 C C16 1 0.86808434 0.45987546 0.17859509 1 C C17 1 0.07261710 0.51343805 0.38397645 1 C C18 1 0.69572347 0.86171112 0.50699801 1 C C19 1 0.47369150 0.78267260 0.78460582 1 C C20 1 0.14192857 0.10747538 0.95314842 1 C C21 1 0.67328777 0.81749862 0.98192506 1

C-130250-9835-41

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.25835000 _cell_length_b 6.31619000 _cell_length_c 6.45054000 _cell_angle_alpha 98.02814000 _cell_angle_beta 94.47781000 _cell_angle_gamma 85.82431000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C18 _cell_volume 130.79414714 _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 0.42678947 0.28267470 0.68823221 1 C C1 1 0.26231478 0.90368833 0.58326132 1 C C2 1 0.85320402 0.57626014 0.57543140 1 C C3 1 0.09169410 0.55120132 0.39972531 1 C C4 1 1.21525316 0.37261389 0.25919826 1 C C5 1 0.57994931 0.86741261 0.78277893 1 C C6 1 0.39775488 0.00300404 0.15554438 1 C C7 1 0.34070142 0.62729957 0.02863859 1 C C8 1 0.37182462 0.67533600 0.82045194 1 C C9 1 0.25847837 0.74778694 0.38789187 1 C C10 1 0.47426254 0.04335948 0.95335957 1 C C11 1 0.40470061 0.24619433 0.90210866 1 C C12 1 0.36045446 0.79097346 0.19518481 1 C C13 1 1.31603507 0.41613794 0.06164166 1 C C14 1 0.29367971 0.12748207 0.53092057 1 C C15 1 0.28388641 0.16660491 0.31542576 1 C C16 1 0.57332853 0.48987128 0.67870018 1 C C17 1 0.97318735 0.77933727 0.70178677 1

C-193918-9298-6

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.44804000 _cell_length_b 4.19816000 _cell_length_c 7.96760000 _cell_angle_alpha 62.07192000 _cell_angle_beta 107.86987000 _cell_angle_gamma 89.98711000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 67.84175434 _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 0.64074517 0.44089858 0.44656398 1 C C1 1 0.28569186 0.48204545 1.09047362 1 C C2 1 0.53129785 0.25309942 0.83284496 1 C C3 1 0.46939117 0.64517800 0.77432803 1 C C4 1 0.05886038 0.71816835 0.86375780 1 C C5 1 0.88481320 0.40299669 0.19031353 1 C C6 1 0.10954544 0.28025301 0.41458885 1 C C7 1 0.22568600 0.85390600 0.53130788 1 C C8 1 0.67270099 0.72552478 0.47786673 1 C C9 1 0.03883295 0.08995943 0.84062522 1

C-47666-6962-37

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.60508000 _cell_length_b 4.85184000 _cell_length_c 5.39332000 _cell_angle_alpha 55.39167000 _cell_angle_beta 79.42694000 _cell_angle_gamma 67.70233000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 71.77435143 _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 0.36525748 0.57396355 0.07932818 1 C C1 1 0.37207405 0.88214336 0.08206569 1 C C2 1 0.16296546 0.14952981 0.59986487 1 C C3 1 -0.18774557 0.39392709 0.09553011 1 C C4 1 0.71875271 0.77809636 0.27598343 1 C C5 1 0.84702174 0.70799398 0.76866596 1 C C6 1 -0.07327995 0.06867994 1.08675229 1 C C7 1 1.04089713 0.43862791 0.27467964 1 C C8 1 0.79344283 0.23935213 0.75730463 1 C C9 1 0.53631568 0.05230161 0.76703637 1 C C10 1 0.23660379 0.75906579 0.72684727 1 C C11 1 0.63558885 0.63533557 0.60508396 1

C-102883-8617-35

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47077000 _cell_length_b 3.88669000 _cell_length_c 5.95986000 _cell_angle_alpha 92.48488000 _cell_angle_beta 78.17894000 _cell_angle_gamma 90.02609000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 55.96468666 _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 0.69409013 0.91939576 0.71457793 1 C C1 1 0.75802027 0.23650401 0.58113897 1 C C2 1 0.28859015 0.42525639 0.51883761 1 C C3 1 0.96394953 0.52491034 0.16161071 1 C C4 1 -0.37256719 0.25423835 0.84377468 1 C C5 1 0.19311173 0.71334794 0.71618862 1 C C6 1 0.40646669 0.51670250 0.27580227 1 C C7 1 1.09445629 0.44630941 0.91064060 1

C-92158-6662-23

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.82640000 _cell_length_b 4.14922000 _cell_length_c 4.82641000 _cell_angle_alpha 114.88265000 _cell_angle_beta 82.37680000 _cell_angle_gamma 120.78634000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 43.86205337 _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 0.17937574 0.63831322 0.92067109 1 C C1 1 1.23737409 0.69910430 0.42076080 1 C C2 1 0.02407271 0.48501292 0.61051769 1 C C3 1 0.58551152 0.04268537 0.11044956 1 C C4 1 -0.03392564 0.42422184 0.11042799 1 C C5 1 0.61793693 0.08064077 0.42073923 1

C-92144-1112-20

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43013000 _cell_length_b 4.01979000 _cell_length_c 5.74281000 _cell_angle_alpha 85.11598000 _cell_angle_beta 77.93881000 _cell_angle_gamma 52.51026000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 43.46612987 _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 0.48398498 0.46799378 0.78681600 1 C C1 1 -0.18129996 0.24212139 0.56608332 1 C C2 1 0.81712214 -0.09029657 0.23250802 1 C C3 1 0.48252507 0.80052295 0.12036268 1 C C4 1 0.48396390 0.13313689 0.45388095 1 C C5 1 -0.18147444 0.57708016 -0.10105296 1

C-142753-3906-21

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.47812000 _cell_length_b 2.67759000 _cell_length_c 7.72879000 _cell_angle_alpha 94.47172000 _cell_angle_beta 109.99377000 _cell_angle_gamma 92.74502000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 67.22019819 _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 0.13114268 0.50963139 0.69715852 1 C C1 1 0.72971485 0.61286076 0.39394771 1 C C2 1 0.98226563 0.10423314 0.39302060 1 C C3 1 0.32391846 0.21504291 0.57901415 1 C C4 1 0.69196638 0.56286167 0.58019065 1 C C5 1 0.47234597 0.51238487 0.05305293 1 C C6 1 0.83906200 -0.03081061 0.88401540 1 C C7 1 0.09216447 0.46089342 0.88329921 1 C C8 1 0.34967203 0.56120740 0.22428607 1 C C9 1 0.71690035 1.01454161 0.05302258 1 C C10 1 0.10393344 1.05935467 0.22404576 1 C C11 1 0.49796334 0.85736337 0.69789571 1

C-40106-2927-34

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.42956000 _cell_length_b 4.16198000 _cell_length_c 5.68422000 _cell_angle_alpha 50.34420000 _cell_angle_beta 94.29656000 _cell_angle_gamma 84.65917000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 43.37773927 _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 0.26447323 0.26413167 1.10417611 1 C C1 1 0.15220775 0.70824998 0.88101703 1 C C2 1 0.48553995 0.37496588 0.54777793 1 C C3 1 0.93106874 0.59749280 0.43744194 1 C C4 1 0.59774616 -0.06922726 0.77075392 1 C C5 1 0.81889037 1.04162934 0.21442767 1

C-142740-3180-21

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.51178000 _cell_length_b 6.35487000 _cell_length_c 5.04630000 _cell_angle_alpha 120.88233000 _cell_angle_beta 96.54192000 _cell_angle_gamma 80.15849000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 68.07922882 _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 0.01074217 0.61479240 0.52040983 1 C C1 1 0.29997294 0.92262404 0.41262985 1 C C2 1 0.19618687 0.33899924 0.42352172 1 C C3 1 0.20366935 0.90857748 0.09556235 1 C C4 1 0.76291754 0.30460334 0.57093045 1 C C5 1 0.44832094 0.66285751 0.38387944 1 C C6 1 -0.02026614 0.71624938 0.86400338 1 C C7 1 0.76323550 0.07114361 0.58626530 1 C C8 1 0.20483962 0.14381910 1.08620584 1 C C9 1 0.47113980 0.46732269 0.04436320 1 C C10 1 0.66138107 0.18975566 -0.05398229 1 C C11 1 0.90581775 0.50228695 -0.10336608 1

C-107742-8736-48

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.44631000 _cell_length_b 6.22465000 _cell_length_c 5.96311000 _cell_angle_alpha 115.12436000 _cell_angle_beta 105.77829000 _cell_angle_gamma 93.79585000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 77.37556110 _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 0.21013166 0.57914641 0.09357500 1 C C1 1 0.95645766 0.02692201 0.15132450 1 C C2 1 0.70942136 0.25095133 0.57069123 1 C C3 1 0.53693842 0.02766493 0.29607243 1 C C4 1 0.14479814 0.57882943 0.52991606 1 C C5 1 0.48657768 0.80481722 0.34744879 1 C C6 1 0.32033014 0.25072326 0.72566085 1 C C7 1 0.09752904 0.80495747 0.50215120 1 C C8 1 0.85467461 0.02599669 0.91983339 1 C C9 1 0.65335441 0.47704380 0.54242360 1 C C10 1 0.59968336 0.47689541 -0.02006971 1 C C11 1 0.27413173 1.02671142 0.77624065 1

C-177280-5724-1

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.56289000 _cell_length_b 5.95694000 _cell_length_c 7.01864000 _cell_angle_alpha 69.57637000 _cell_angle_beta 68.60149000 _cell_angle_gamma 79.83504000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C16 _cell_volume 93.34679216 _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 0.26120128 0.19813813 0.99745270 1 C C1 1 0.51431842 0.08812046 0.80451748 1 C C2 1 0.24488633 0.65609402 0.44359440 1 C C3 1 0.80172376 0.83945697 0.10633223 1 C C4 1 0.03109320 0.45019471 0.62623844 1 C C5 1 0.48274163 0.37843492 0.23221347 1 C C6 1 0.18644394 0.95929817 0.16526668 1 C C7 1 0.63405025 0.59375847 0.25899004 1 C C8 1 0.62185518 0.30834401 0.60424460 1 C C9 1 0.02883250 0.92642075 0.85952434 1 C C10 1 0.22580401 0.72553914 0.76120329 1 C C11 1 0.37871345 0.83833626 0.51865207 1 C C12 1 0.76697686 0.56159484 0.80945439 1 C C13 1 0.96364389 0.89630618 0.40360994 1 C C14 1 0.87357079 0.34736259 0.35592394 1 C C15 1 0.68577731 0.34215438 1.01118520 1

C-13691-2934-38

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47468000 _cell_length_b 4.80407000 _cell_length_c 4.80475000 _cell_angle_alpha 61.94763000 _cell_angle_beta 104.91599000 _cell_angle_gamma 75.06613000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 43.64393223 _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 0.26005439 0.00191740 0.77972333 1 C C1 1 -0.07331247 0.58549538 0.69618531 1 C C2 1 0.92674805 0.77220750 0.88359287 1 C C3 1 0.26014658 0.68908249 0.46677215 1 C C4 1 -0.07343671 0.08555631 0.19613360 1 C C5 1 0.92670660 0.27227102 0.38355720 1 C C6 1 0.26009331 0.18903876 -0.03326673 1 C C7 1 0.26007514 0.50197004 0.27975577 1

C-80164-8806-49

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.44932000 _cell_length_b 3.17125000 _cell_length_c 5.69734000 _cell_angle_alpha 90.71563000 _cell_angle_beta 90.68493000 _cell_angle_gamma 68.86992000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 58.12464776 _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 0.33485721 0.61823411 0.50086517 1 C C1 1 0.83998922 0.11434558 0.73107204 1 C C2 1 0.33545505 0.61870004 0.96159029 1 C C3 1 0.02238122 0.93283283 0.11224859 1 C C4 1 0.70707796 0.24614013 -0.03855842 1 C C5 1 0.20100419 0.74930108 0.73111375 1 C C6 1 0.70641261 0.24584598 0.50062177 1 C C7 1 0.02150744 -0.06747995 0.35059451 1

C-157709-5276-16

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43813000 _cell_length_b 4.88551000 _cell_length_c 6.53368000 _cell_angle_alpha 84.92386000 _cell_angle_beta 79.28163000 _cell_angle_gamma 60.03749000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 66.24749531 _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 0.42890262 1.06263836 0.28991126 1 C C1 1 0.35211656 0.51279394 0.54706175 1 C C2 1 0.15816795 0.51847904 0.92607242 1 C C3 1 0.35671607 1.01993557 0.51995053 1 C C4 1 0.52883841 0.17853027 0.86119572 1 C C5 1 0.69986569 0.66992879 0.53555962 1 C C6 1 0.49457895 0.67578752 -0.06097051 1 C C7 1 -0.02222547 0.06560079 0.18560628 1 C C8 1 1.13483427 0.02592207 0.95450152 1 C C9 1 0.65555697 0.17476405 0.61310599 1

C-193934-9379-30

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.66383000 _cell_length_b 3.62907000 _cell_length_c 5.34070000 _cell_angle_alpha 89.94927000 _cell_angle_beta 90.03092000 _cell_angle_gamma 105.85515000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 68.30989504 _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 0.24859984 0.60802159 0.71992204 1 C C1 1 0.97310808 0.24586583 0.72010812 1 C C2 1 0.74798871 0.10892474 0.91431516 1 C C3 1 0.48684217 0.56764069 0.16306392 1 C C4 1 0.61008497 0.92703264 0.33341528 1 C C5 1 0.73390223 0.28883168 0.16282257 1 C C6 1 0.47242536 0.74666594 0.91438826 1 C C7 1 -0.01306632 0.06695074 0.47164343 1 C C8 1 0.11012775 0.42686717 0.30163276 1 C C9 1 0.23388100 0.78815417 0.47168787 1

C-72730-1850-39

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48742000 _cell_length_b 3.51902000 _cell_length_c 5.56242000 _cell_angle_alpha 108.46026000 _cell_angle_beta 132.12732000 _cell_angle_gamma 89.99210000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 32.65630839 _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 0.63330919 0.52917853 0.23384334 1 C C1 1 1.13349906 0.77933824 0.23393874 1 C C2 1 0.13357696 0.44601490 0.56727466 1 C C3 1 0.63337949 0.19583013 0.56717336 1 C C4 1 0.13355431 0.11272902 0.90062461 1 C C5 1 0.63335939 0.86255118 0.90052628 1

C-130540-5836-32

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.44608000 _cell_length_b 5.98235000 _cell_length_c 4.85301000 _cell_angle_alpha 113.39609000 _cell_angle_beta 104.63166000 _cell_angle_gamma 65.79500000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 59.10370857 _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 0.31099646 0.20900214 0.67384749 1 C C1 1 1.14220566 0.59664602 1.10894133 1 C C2 1 0.81063910 0.49293754 0.23676675 1 C C3 1 1.04377593 0.20792578 0.13325143 1 C C4 1 0.30032264 1.04886341 0.33038964 1 C C5 1 0.82324343 0.65281902 0.58001482 1 C C6 1 0.95941866 0.87778483 0.30441439 1 C C7 1 0.07949124 0.49395408 0.77749304 1 C C8 1 0.97932142 1.10536989 0.80182666 1 C C9 1 0.16434005 0.82406078 0.60660936 1

C-80153-8379-30

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47754000 _cell_length_b 4.75985000 _cell_length_c 8.20087000 _cell_angle_alpha 81.44675000 _cell_angle_beta 90.00146000 _cell_angle_gamma 90.00533000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C16 _cell_volume 95.63494456 _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 1.19566035 0.34581058 0.12440685 1 C C1 1 0.19552744 0.20908944 0.29630524 1 C C2 1 0.69580853 0.68493212 0.36622319 1 C C3 1 0.19582326 0.76098216 0.27975347 1 C C4 1 0.69559572 0.23444917 0.38354151 1 C C5 1 0.69553470 0.54699541 0.89330628 1 C C6 1 0.69578423 0.73440963 0.53579434 1 C C7 1 0.69560225 0.29744968 0.02890355 1 C C8 1 0.69589590 0.77417793 1.00414511 1 C C9 1 0.19548799 0.49773793 0.79556818 1 C C10 1 0.19587586 0.69382429 0.10919246 1 C C11 1 0.69554011 0.07384457 0.54861429 1 C C12 1 0.19576284 0.69876097 0.63911571 1 C C13 1 1.19574488 0.15504816 0.81075676 1 C C14 1 0.69580403 0.07292897 0.91724269 1 C C15 1 0.19553250 0.03274299 0.65326555 1

C-80172-9169-1

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.70054000 _cell_length_b 4.27662000 _cell_length_c 4.46788000 _cell_angle_alpha 111.56840000 _cell_angle_beta 118.88371000 _cell_angle_gamma 96.74389000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 53.66557472 _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 0.35195491 0.08812052 0.06636426 1 C C1 1 0.80554558 0.08495213 0.33430437 1 C C2 1 0.42269939 0.40980730 -0.00140575 1 C C3 1 1.02383301 0.74960832 0.69881566 1 C C4 1 0.21355686 0.16669808 0.34403714 1 C C5 1 0.56078672 0.33128224 0.72062662 1 C C6 1 -0.03089418 0.41294027 0.73057934 1 C C7 1 0.75100712 0.74833764 0.36621126 1

C-145302-9438-61

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.53329000 _cell_length_b 3.76824000 _cell_length_c 5.05240000 _cell_angle_alpha 90.14385000 _cell_angle_beta 89.91574000 _cell_angle_gamma 89.96365000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 48.23022231 _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 0.27128072 -0.04555195 0.34916562 1 C C1 1 0.26940947 0.14548147 0.88884704 1 C C2 1 0.77041867 0.44983616 0.50945181 1 C C3 1 0.77062273 0.84829857 0.50859760 1 C C4 1 0.27049517 0.46835694 0.07311133 1 C C5 1 0.76968203 0.14666882 0.71837769 1 C C6 1 0.27051216 0.82423309 0.07282930 1 C C7 1 1.27103634 0.34289570 0.34962781 1

C-176646-2657-52

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.83591000 _cell_length_b 4.07186000 _cell_length_c 4.92845000 _cell_angle_alpha 64.03306000 _cell_angle_beta 71.00681000 _cell_angle_gamma 60.45679000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 44.07439308 _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 0.18040838 0.80596840 0.14413812 1 C C1 1 0.23965852 0.24415624 0.64410901 1 C C2 1 0.58884830 0.59124041 0.95284573 1 C C3 1 0.62066229 0.86366174 0.64420477 1 C C4 1 1.02835716 0.64901453 0.45277542 1 C C5 1 -0.03088565 0.21074688 0.95282595 1

C-189717-5242-45

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47966000 _cell_length_b 3.88095000 _cell_length_c 6.40817000 _cell_angle_alpha 72.33404000 _cell_angle_beta 78.81974000 _cell_angle_gamma 89.99093000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 57.53158339 _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 0.87112241 0.63026058 0.90453971 1 C C1 1 0.43722724 0.80387640 0.77274234 1 C C2 1 0.11895467 0.38104898 0.40418583 1 C C3 1 0.11903581 0.97806879 0.40398005 1 C C4 1 0.78074985 0.83882973 0.08392924 1 C C5 1 0.20937334 0.76915736 0.22491236 1 C C6 1 0.87099492 0.22714234 0.90458963 1 C C7 1 0.55217616 0.42246573 0.53604911 1 C C8 1 0.55235214 0.80520251 0.53586120 1 C C9 1 0.43712346 0.18594958 0.77287244 1

C-34602-3867-25

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.52385000 _cell_length_b 4.36918000 _cell_length_c 4.44446000 _cell_angle_alpha 106.07282000 _cell_angle_beta 99.02362000 _cell_angle_gamma 85.86454000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 46.48987978 _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 0.32986174 0.47400206 0.77252571 1 C C1 1 0.10410165 0.45149257 0.42911146 1 C C2 1 0.90376059 0.72034744 0.30013936 1 C C3 1 0.38290090 0.92694615 0.40871513 1 C C4 1 0.15596759 0.16402675 0.24453286 1 C C5 1 0.40806436 0.10625622 0.75863135 1 C C6 1 0.86683937 0.65363825 0.93388536 1 C C7 1 0.94486591 1.01330405 0.91398268 1

C-170356-2444-12

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.44025000 _cell_length_b 4.60161000 _cell_length_c 6.38863000 _cell_angle_alpha 85.48787000 _cell_angle_beta 88.50318000 _cell_angle_gamma 104.92752000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 69.02242793 _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 0.27509430 0.82695562 0.90737283 1 C C1 1 0.73990057 0.79794591 0.39374741 1 C C2 1 0.19422462 0.71850274 0.51516568 1 C C3 1 0.54072463 0.36065671 0.01910595 1 C C4 1 1.11601255 0.50780118 -0.01512917 1 C C5 1 0.37223181 0.03123295 0.08597517 1 C C6 1 0.45414103 0.24150165 0.61594892 1 C C7 1 0.29324489 0.92240722 0.69515782 1 C C8 1 -0.17534424 -0.04841600 0.20734521 1 C C9 1 0.02909245 0.38864480 0.58093568 1

C-189715-4459-50

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.29103000 _cell_length_b 3.62936000 _cell_length_c 4.19273000 _cell_angle_alpha 98.73575000 _cell_angle_beta 100.76463000 _cell_angle_gamma 110.93861000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 44.62579837 _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 0.88936465 0.00076733 0.63344498 1 C C1 1 0.19409618 0.65314832 0.94491287 1 C C2 1 0.38530693 0.05701399 0.13391650 1 C C3 1 0.69737029 0.21528257 0.44318575 1 C C4 1 -0.11174032 0.61908043 0.63253949 1 C C5 1 0.19313238 0.27129536 0.94357292 1

C-50208-1750-42

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.45416000 _cell_length_b 6.59122000 _cell_length_c 7.99663000 _cell_angle_alpha 77.03604000 _cell_angle_beta 107.84333000 _cell_angle_gamma 100.77811000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C18 _cell_volume 119.01301709 _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 0.47179222 0.54411279 0.73423971 1 C C1 1 0.55909428 0.19401275 0.99533840 1 C C2 1 0.34739795 0.42955539 0.16065452 1 C C3 1 0.03808062 0.06087765 0.04055088 1 C C4 1 0.07826912 0.63632499 0.79414686 1 C C5 1 0.19263610 0.95893394 0.24454227 1 C C6 1 0.59873005 0.11580098 0.57291280 1 C C7 1 0.28926510 0.57228165 0.53482183 1 C C8 1 -0.29396308 0.57965603 0.44716458 1 C C9 1 0.87180104 0.84344500 0.98107277 1 C C10 1 0.99512090 0.07059844 0.49211184 1 C C11 1 0.02864004 0.74298252 0.18591313 1 C C12 1 0.76124110 0.35481350 0.11238886 1 C C13 1 0.80403171 -0.00107038 0.33695289 1 C C14 1 0.39859721 0.28636400 0.79035978 1 C C15 1 0.78700646 0.21515923 0.71367039 1 C C16 1 0.25758370 0.78347689 0.89690154 1 C C17 1 0.52730697 0.61768613 0.24716906 1

C-170378-1288-44

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.62318000 _cell_length_b 3.66301000 _cell_length_c 4.72593000 _cell_angle_alpha 112.52459000 _cell_angle_beta 71.61574000 _cell_angle_gamma 89.02323000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 39.30987658 _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 0.36415965 0.33044677 0.70161727 1 C C1 1 0.50568076 0.66936350 0.37870084 1 C C2 1 0.50808756 0.04314943 0.37809892 1 C C3 1 0.36647283 0.70484579 0.70186805 1 C C4 1 0.24987241 0.13435085 0.93383914 1 C C5 1 0.62206700 0.24114886 0.14686756 1

C-28246-1719-21

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48090000 _cell_length_b 5.46673000 _cell_length_c 5.61925000 _cell_angle_alpha 119.11897000 _cell_angle_beta 116.21278000 _cell_angle_gamma 89.99526000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 57.44315334 _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 0.83657107 0.64472396 0.20567180 1 C C1 1 0.84972033 0.90056424 0.71935726 1 C C2 1 0.50587648 0.81589898 0.37466752 1 C C3 1 0.83602227 1.11044936 0.20525842 1 C C4 1 0.03447103 0.22715317 0.90408895 1 C C5 1 0.47766515 0.56154283 0.84791534 1 C C6 1 0.84934889 0.36870537 0.71899044 1 C C7 1 0.50513627 0.10780489 0.37411797 1 C C8 1 0.73684103 0.32837049 0.10698050 1 C C9 1 0.47770049 0.83661282 0.84804890 1

C-106837-6296-47

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.28988000 _cell_length_b 3.30691000 _cell_length_c 4.82269000 _cell_angle_alpha 77.74930000 _cell_angle_beta 102.23503000 _cell_angle_gamma 100.28425000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 49.61586676 _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 0.83805799 0.27944051 0.12756098 1 C C1 1 0.38204610 0.70029965 0.41251845 1 C C2 1 0.15933095 0.23077325 0.95374576 1 C C3 1 0.61215473 0.81492579 0.66858898 1 C C4 1 1.05379282 0.37298659 0.41233155 1 C C5 1 0.47429383 0.91544748 0.12765427 1 C C6 1 0.52299993 0.59460191 0.95370922 1 C C7 1 0.94039135 0.14182972 0.66849280 1

C-96715-726-33

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47198000 _cell_length_b 3.23042000 _cell_length_c 6.04003000 _cell_angle_alpha 110.92292000 _cell_angle_beta 78.10810000 _cell_angle_gamma 67.56086000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 38.22691106 _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 0.58177304 0.20110014 0.02078045 1 C C1 1 0.97406315 0.63255622 0.80251314 1 C C2 1 1.00754101 0.78511484 0.58245086 1 C C3 1 0.61472008 0.35327652 0.80099756 1 C C4 1 -0.07161296 0.35451079 0.17377808 1 C C5 1 0.66050339 0.63254368 0.42943380 1

C-184058-8674-45

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.46840000 _cell_length_b 3.37407000 _cell_length_c 6.14440000 _cell_angle_alpha 58.09048000 _cell_angle_beta 78.40763000 _cell_angle_gamma 68.54006000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 40.42731154 _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 0.22761744 0.90232054 0.49532969 1 C C1 1 0.70255079 0.07750020 0.37201738 1 C C2 1 0.27024556 0.54859302 0.76966689 1 C C3 1 0.66301399 0.43016869 0.09750377 1 C C4 1 0.07601076 0.72878348 0.97300109 1 C C5 1 0.85725186 0.25011447 0.89425068 1

C-126189-1477-37

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.42926000 _cell_length_b 2.42974000 _cell_length_c 8.48487000 _cell_angle_alpha 98.76229000 _cell_angle_beta 94.07389000 _cell_angle_gamma 59.99578000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 42.86322250 _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 0.14678023 -0.03548615 0.83684668 1 C C1 1 0.47175752 0.63186485 0.50183687 1 C C2 1 0.13913706 0.29799791 0.50154607 1 C C3 1 0.19529849 1.04372317 0.16914769 1 C C4 1 0.47938255 0.29814043 0.83650212 1 C C5 1 0.86148865 0.71041100 0.16915227 1

C-113050-8539-2

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.52408000 _cell_length_b 4.36717000 _cell_length_c 4.44921000 _cell_angle_alpha 73.87904000 _cell_angle_beta 80.84363000 _cell_angle_gamma 85.87811000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 46.49530756 _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 0.62782185 0.24297360 0.16237673 1 C C1 1 -0.14841019 0.26548262 0.81854148 1 C C2 1 0.38894090 0.44487690 0.65745835 1 C C3 1 0.93104724 0.89745928 0.83350481 1 C C4 1 0.68154600 0.95560032 0.34726783 1 C C5 1 0.42758513 0.51159562 0.29184870 1 C C6 1 0.46874795 0.80463305 0.67798240 1 C C7 1 0.90721871 0.71845632 0.18295320 1

C-170331-6356-31

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48176000 _cell_length_b 3.68993000 _cell_length_c 4.21818000 _cell_angle_alpha 75.22767000 _cell_angle_beta 90.03218000 _cell_angle_gamma 70.34600000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 35.01683147 _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 0.60684283 0.35589928 0.46145803 1 C C1 1 0.02832364 0.51305084 0.59225683 1 C C2 1 0.28450714 -0.00318086 0.16345010 1 C C3 1 0.48216074 0.59875496 0.08845433 1 C C4 1 1.06027072 0.44235823 0.95726259 1 C C5 1 0.80380844 0.95851744 0.38573502 1

C-157703-910-24

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.50460000 _cell_length_b 6.35253000 _cell_length_c 5.55483000 _cell_angle_alpha 111.12167000 _cell_angle_beta 87.24106000 _cell_angle_gamma 95.25084000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C14 _cell_volume 82.08585778 _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 0.53761249 0.53978490 0.16424183 1 C C1 1 0.65963280 0.04087726 0.25236800 1 C C2 1 0.35389909 0.23126125 0.83136050 1 C C3 1 0.10778374 0.63912904 0.55263746 1 C C4 1 0.58002666 0.61298374 0.96353360 1 C C5 1 1.07968870 0.40283755 0.56009749 1 C C6 1 0.62590901 0.68552777 0.42242719 1 C C7 1 0.33254804 0.31115924 0.09352629 1 C C8 1 0.54094193 0.40679300 0.72348826 1 C C9 1 0.19864836 0.01004377 0.65506151 1 C C10 1 0.13576433 -0.15236519 0.80362137 1 C C11 1 0.17462622 0.19839004 0.28526140 1 C C12 1 0.68467224 0.94173016 0.47656484 1 C C13 1 0.62658338 0.84881126 -0.03295015 1

C-148234-7928-31

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.44207000 _cell_length_b 6.51658000 _cell_length_c 5.55350000 _cell_angle_alpha 115.24213000 _cell_angle_beta 81.88896000 _cell_angle_gamma 93.34754000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 79.13936845 _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 -0.08953610 0.85807864 0.81784262 1 C C1 1 1.05085566 0.31926825 0.22566040 1 C C2 1 -0.17359931 0.31861149 0.62749380 1 C C3 1 0.58216605 0.40966268 0.20019754 1 C C4 1 0.29394879 0.40898487 0.74383488 1 C C5 1 0.22561181 0.61600266 0.99448699 1 C C6 1 0.64708486 0.61633547 0.15568655 1 C C7 1 0.50840145 0.84168100 0.41467281 1 C C8 1 0.94233441 0.15013889 0.34204451 1 C C9 1 0.44291637 1.00382886 0.26880772 1 C C10 1 0.96778918 0.85826782 0.57323321 1 C C11 1 0.37126133 0.84128548 0.95983427 1

C-90804-2418-60

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48913000 _cell_length_b 4.97552000 _cell_length_c 4.97504000 _cell_angle_alpha 120.01404000 _cell_angle_beta 59.95275000 _cell_angle_gamma 120.06274000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 43.52713525 _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 0.11037099 0.10427721 0.44189549 1 C C1 1 0.11037099 0.60427721 0.44189549 1 C C2 1 0.86071899 0.22921712 0.81684669 1 C C3 1 0.86047207 0.72930618 0.31683842 1 C C4 1 0.11061791 0.60418814 0.94190376 1 C C5 1 1.11061791 0.10418814 -0.05809624 1 C C6 1 0.86071899 0.72921712 0.81684669 1 C C7 1 0.86047207 0.22930618 0.31683842 1

C-13651-5621-11

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.45864000 _cell_length_b 4.56508000 _cell_length_c 6.71977000 _cell_angle_alpha 75.11427000 _cell_angle_beta 85.53556000 _cell_angle_gamma 71.61909000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 69.17157578 _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 0.47631422 0.21650271 0.67785292 1 C C1 1 0.29967116 0.58015451 0.65389889 1 C C2 1 0.74418833 0.97042376 0.37437167 1 C C3 1 0.88002837 0.45594846 0.37525036 1 C C4 1 0.76641605 0.54815706 -0.02526856 1 C C5 1 0.77515420 0.67306175 0.51992281 1 C C6 1 0.50511658 0.25372654 0.44037949 1 C C7 1 0.93615647 0.18573705 0.99463696 1 C C8 1 0.21078193 0.69420077 0.84723510 1 C C9 1 0.03320531 0.06936879 0.79791763 1 C C10 1 1.00357413 0.91162995 0.17382629 1 C C11 1 0.67716816 0.68175924 0.16689195 1

C-13927-8536-40

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.49087000 _cell_length_b 3.59252000 _cell_length_c 4.35453000 _cell_angle_alpha 84.31604000 _cell_angle_beta 106.60291000 _cell_angle_gamma 110.30407000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 35.02165630 _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 0.60588082 0.86544966 -0.05327029 1 C C1 1 0.42364791 0.12549922 0.32259458 1 C C2 1 0.71052007 0.49503622 0.52851377 1 C C3 1 0.23509593 0.12515732 0.94658229 1 C C4 1 -0.20674667 0.86546985 0.32261191 1 C C5 1 0.31615635 0.49484702 0.74071074 1

C-142759-6873-6

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.05715000 _cell_length_b 2.43244000 _cell_length_c 8.38676000 _cell_angle_alpha 89.99389000 _cell_angle_beta 93.22535000 _cell_angle_gamma 112.30497000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 57.59362701 _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 -0.04249407 0.03818379 0.82239365 1 C C1 1 -0.04206667 0.53847408 0.73904014 1 C C2 1 0.92379553 0.02366765 0.48818058 1 C C3 1 0.90675912 1.01572086 0.32122051 1 C C4 1 0.94054049 0.03200611 -0.01127144 1 C C5 1 0.92410419 0.52425476 0.07169850 1 C C6 1 0.90747844 0.51620179 0.23777244 1 C C7 1 -0.06111154 0.53069585 0.57170363 1

C-72703-290-39

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48767000 _cell_length_b 4.30415000 _cell_length_c 4.30408000 _cell_angle_alpha 48.19427000 _cell_angle_beta 73.21355000 _cell_angle_gamma 73.21340000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 32.58770168 _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 -0.04324529 0.25889297 0.90941554 1 C C1 1 0.62316723 0.59221588 0.24272241 1 C C2 1 0.12316407 0.34233151 0.49260469 1 C C3 1 -0.21003651 0.67568068 0.82593085 1 C C4 1 0.28995529 -0.07445620 0.57608938 1 C C5 1 0.45675155 1.00900860 0.15929782 1

C-189700-5976-3

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.31120000 _cell_length_b 5.16060000 _cell_length_c 4.97726000 _cell_angle_alpha 72.55962000 _cell_angle_beta 90.35268000 _cell_angle_gamma 65.45742000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 72.96850252 _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 1.12429726 0.06151591 0.43866141 1 C C1 1 0.81172668 0.26683470 0.55272459 1 C C2 1 0.33317760 0.74868903 0.55203403 1 C C3 1 0.08233288 0.50403693 0.03240598 1 C C4 1 0.77135522 0.70950575 0.14677483 1 C C5 1 0.24758495 0.18890723 0.18072120 1 C C6 1 0.56212329 0.02247566 0.03317038 1 C C7 1 0.64721365 0.58196151 0.40448263 1 C C8 1 0.29944649 0.53369960 0.79382147 1 C C9 1 0.59233058 0.23850847 0.79047398 1

C-102877-398-29

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.42715000 _cell_length_b 5.48714000 _cell_length_c 6.33460000 _cell_angle_alpha 84.53457000 _cell_angle_beta 78.90014000 _cell_angle_gamma 103.07125000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 79.78713043 _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 0.78031218 0.39987725 0.58584960 1 C C1 1 0.04627823 0.28182545 0.92386128 1 C C2 1 1.12378224 0.94419861 0.41814000 1 C C3 1 0.84541188 0.83111955 0.87048110 1 C C4 1 0.45879283 0.21772303 0.03359161 1 C C5 1 0.71811483 0.81590995 0.11077649 1 C C6 1 0.93863375 0.49411958 0.36274101 1 C C7 1 0.25765579 -0.03918172 0.17721787 1 C C8 1 0.52530433 0.55906398 0.25406922 1 C C9 1 0.40848718 0.85317921 0.75952278 1 C C10 1 0.55824979 0.92015087 0.52939551 1 C C11 1 1.20633056 0.37445682 0.70035674 1

C-113058-1288-5

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.23314000 _cell_length_b 4.27854000 _cell_length_c 6.53687000 _cell_angle_alpha 51.49973000 _cell_angle_beta 63.23200000 _cell_angle_gamma 58.07676000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 59.05591289 _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 0.18842356 0.62666373 0.86482182 1 C C1 1 0.26952093 0.46106689 0.40060021 1 C C2 1 0.10660471 -0.07545507 0.25148119 1 C C3 1 0.90857102 0.36183152 0.63193280 1 C C4 1 0.81534231 0.99916221 0.86472331 1 C C5 1 0.54795517 0.72580822 0.63297542 1 C C6 1 0.64213695 0.08841220 0.40033126 1 C C7 1 0.35133986 0.16334341 0.01391099 1

C-13902-2321-44

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.07884000 _cell_length_b 3.34203000 _cell_length_c 5.99219000 _cell_angle_alpha 108.24397000 _cell_angle_beta 103.25365000 _cell_angle_gamma 99.04815000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 73.15651449 _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 0.28330722 0.09636338 0.88261675 1 C C1 1 0.80047166 0.61048923 0.91886288 1 C C2 1 0.62526625 0.44287231 0.27473149 1 C C3 1 0.35743509 0.17060507 0.51599755 1 C C4 1 0.67198625 0.48255961 0.66388231 1 C C5 1 0.11629213 0.92963444 1.03089644 1 C C6 1 0.83791655 0.65299019 0.51628121 1 C C7 1 1.15551551 -0.03174753 0.62753680 1 C C8 1 0.32695050 0.14620051 0.27326854 1 C C9 1 0.59742524 0.41014698 1.03076042 1

C-47666-6962-32

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.74746000 _cell_length_b 4.20130000 _cell_length_c 7.18259000 _cell_angle_alpha 77.09255000 _cell_angle_beta 61.01447000 _cell_angle_gamma 92.23787000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C16 _cell_volume 94.97037432 _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 0.51362048 0.98241624 0.63862254 1 C C1 1 0.57832568 0.36086319 0.20612780 1 C C2 1 -0.13675919 0.19856842 0.41730175 1 C C3 1 0.82263655 0.55658523 0.43584859 1 C C4 1 0.65614591 1.05348251 0.79513868 1 C C5 1 0.63698397 0.65824250 0.28236923 1 C C6 1 0.12305102 0.48751651 0.65409061 1 C C7 1 0.99367945 0.91379464 0.11703194 1 C C8 1 0.21216424 0.72475285 0.42613887 1 C C9 1 0.49521345 0.60603317 0.65867276 1 C C10 1 0.96718388 0.23161234 0.16893307 1 C C11 1 0.22339758 0.09698156 0.41776511 1 C C12 1 0.14234853 0.12333381 0.64272154 1 C C13 1 0.64326745 0.41249730 0.80937525 1 C C14 1 0.40263740 0.45688272 0.03949675 1 C C15 1 0.35683480 -0.18727059 1.00278151 1

C-170376-6835-28

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.41371000 _cell_length_b 3.41336000 _cell_length_c 5.41310000 _cell_angle_alpha 98.87038000 _cell_angle_beta 98.83427000 _cell_angle_gamma 93.89117000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 61.30962898 _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 1.16502268 0.06458023 0.13694066 1 C C1 1 0.54007464 0.91872660 0.29697907 1 C C2 1 0.42167911 0.80149906 0.52908984 1 C C3 1 0.37210904 0.26820933 -0.03904882 1 C C4 1 1.17453086 0.55158598 0.80868470 1 C C5 1 -0.10873923 0.75018734 -0.03895105 1 C C6 1 0.68661017 0.54230317 0.13659096 1 C C7 1 0.52160646 0.89939903 0.81368009 1 C C8 1 0.13116787 0.51018394 0.52951924 1 C C9 1 0.88986410 0.26767553 0.30182612 1

C-177262-5714-43

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48412000 _cell_length_b 3.82218000 _cell_length_c 5.22400000 _cell_angle_alpha 81.30109000 _cell_angle_beta 89.96127000 _cell_angle_gamma 71.03385000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 46.30583182 _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 0.50719195 0.76961767 0.23182403 1 C C1 1 0.87965374 1.02517416 0.56082292 1 C C2 1 -0.06495796 0.91669575 0.84760942 1 C C3 1 0.30559495 0.17298478 0.17573137 1 C C4 1 1.05324450 0.67570809 0.39685083 1 C C5 1 0.75989358 0.26657486 0.01108095 1 C C6 1 0.26927028 0.24743098 0.45538902 1 C C7 1 0.54557698 0.69421882 0.95242616 1

C-28238-1215-23

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.44066000 _cell_length_b 4.60155000 _cell_length_c 6.40683000 _cell_angle_alpha 85.20281000 _cell_angle_beta 91.51607000 _cell_angle_gamma 75.06810000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 69.19455177 _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 0.20953584 0.09218075 0.44412765 1 C C1 1 0.22751391 0.99516311 0.65573729 1 C C2 1 1.13142084 0.19788074 0.83409038 1 C C3 1 0.67957034 0.11811535 0.95544395 1 C C4 1 1.04849639 0.41184736 0.36515291 1 C C5 1 0.47358664 0.55907199 0.33042154 1 C C6 1 0.38647073 0.67543505 0.73357827 1 C C7 1 0.76301313 0.96883384 0.14330208 1 C C8 1 0.30870718 0.88951557 0.26473962 1 C C9 1 0.96204032 0.52806212 0.76773581 1

C-148240-6826-26

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.50769000 _cell_length_b 2.41486000 _cell_length_c 8.11712000 _cell_angle_alpha 98.47773000 _cell_angle_beta 98.63421000 _cell_angle_gamma 90.08518000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 48.05288952 _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 0.69986600 0.17622898 0.47753472 1 C C1 1 0.00787528 0.48672932 0.10522496 1 C C2 1 0.95156879 0.92810558 -0.01246985 1 C C3 1 1.39819966 0.87401877 0.87911767 1 C C4 1 0.79353219 0.26691926 0.66003181 1 C C5 1 1.34304680 0.31360605 0.76141212 1 C C6 1 0.64810776 0.63112803 0.38873384 1 C C7 1 0.55604472 0.53866112 0.20660104 1

C-47648-3167-48

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.45821000 _cell_length_b 5.28141000 _cell_length_c 6.26239000 _cell_angle_alpha 66.38678000 _cell_angle_beta 78.65861000 _cell_angle_gamma 89.98711000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 72.76153356 _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 0.66336460 0.61370835 0.58967474 1 C C1 1 1.11791835 0.93743553 0.68320876 1 C C2 1 0.37510557 0.06134565 0.16129027 1 C C3 1 0.51087301 0.19821597 0.89548750 1 C C4 1 0.68791433 0.91869327 0.54279963 1 C C5 1 0.00530267 0.62705222 0.90688665 1 C C6 1 0.08122117 0.18021270 0.75439043 1 C C7 1 0.81675306 0.05379809 0.27709959 1 C C8 1 0.31649199 0.54618456 0.27787610 1 C C9 1 0.53417831 0.50326898 0.84949038 1 C C10 1 0.87526994 0.57081392 0.16151282 1 C C11 1 0.19241701 0.49031034 0.53232902 1

C-73651-4102-2

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48499000 _cell_length_b 3.82355000 _cell_length_c 5.98489000 _cell_angle_alpha 120.39186000 _cell_angle_beta 78.02702000 _cell_angle_gamma 108.95174000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 46.32734959 _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 0.48687107 0.25888681 1.04629342 1 C C1 1 0.19247135 0.05503586 0.43346428 1 C C2 1 0.73852531 0.98363869 0.26842142 1 C C3 1 0.36651065 0.56721324 0.59627979 1 C C4 1 -0.05891797 0.33015905 0.21116899 1 C C5 1 0.70103647 0.62956048 -0.01115014 1 C C6 1 -0.02307522 0.68345004 0.49024211 1 C C7 1 0.31123684 0.74585234 0.88293761 1

C-148262-6595-47

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48454000 _cell_length_b 4.67978000 _cell_length_c 4.08575000 _cell_angle_alpha 96.63146000 _cell_angle_beta 89.99593000 _cell_angle_gamma 74.53426000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 45.45528869 _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 0.38298459 0.59708815 0.96460041 1 C C1 1 0.49688194 0.36904130 0.20651042 1 C C2 1 0.99845664 0.36636184 0.43167308 1 C C3 1 0.88231775 0.59893543 0.73760821 1 C C4 1 0.16969242 1.02533999 0.49966720 1 C C5 1 0.22519510 0.91074282 0.14381620 1 C C6 1 0.71249622 0.93968015 0.66999412 1 C C7 1 0.65281253 0.05558241 1.02543535 1

C-90833-5103-4

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.31769000 _cell_length_b 5.74156000 _cell_length_c 5.64132000 _cell_angle_alpha 104.15320000 _cell_angle_beta 92.99408000 _cell_angle_gamma 114.47379000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C16 _cell_volume 93.38979700 _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 0.31108628 0.47899201 0.59758330 1 C C1 1 -0.12032884 0.24332502 0.61212468 1 C C2 1 1.12954973 0.54210574 0.20924466 1 C C3 1 0.78599007 0.71382025 0.99633694 1 C C4 1 0.70474557 0.44191933 0.01718656 1 C C5 1 0.89874706 -0.00336088 0.42326063 1 C C6 1 0.63365040 0.74446536 0.76109678 1 C C7 1 0.44202394 -0.05244195 0.82732084 1 C C8 1 0.25485009 0.14199172 0.25631765 1 C C9 1 0.22477185 0.31295262 0.08754146 1 C C10 1 0.02457967 0.56680786 0.45393876 1 C C11 1 0.81098181 0.22080392 0.86433602 1 C C12 1 0.27924195 -0.08507687 0.07288324 1 C C13 1 0.52154365 0.79424262 1.19458539 1 C C14 1 1.02701542 0.83442955 0.60608781 1 C C15 1 0.59547596 0.34685281 0.47224957 1

C-9632-1856-52

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.42781000 _cell_length_b 5.73806000 _cell_length_c 6.29146000 _cell_angle_alpha 109.01495000 _cell_angle_beta 89.99370000 _cell_angle_gamma 114.98454000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 74.13590114 _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 0.74264142 0.47416063 0.33414456 1 C C1 1 0.61182776 0.34270224 0.65654866 1 C C2 1 0.37202143 0.60317140 0.26759332 1 C C3 1 -0.30654656 0.42549374 0.90327904 1 C C4 1 0.28781525 0.51839662 0.01723611 1 C C5 1 0.28693368 1.01701593 0.01617884 1 C C6 1 0.85398279 0.58498768 0.58838642 1 C C7 1 0.44220254 0.17231279 0.26084697 1 C C8 1 0.66253207 0.89446811 0.45864399 1 C C9 1 0.70050403 0.93216482 0.90143076 1 C C10 1 0.54043042 0.77159782 0.65469617 1 C C11 1 1.33871048 1.07017801 0.45866506 1

C-170904-2880-9

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.45364000 _cell_length_b 8.10087000 _cell_length_c 6.30971000 _cell_angle_alpha 111.74374000 _cell_angle_beta 93.03120000 _cell_angle_gamma 113.95484000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C16 _cell_volume 103.36029180 _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 0.38767618 0.01257107 0.45613708 1 C C1 1 0.07855503 0.13139777 0.59643198 1 C C2 1 0.66369076 0.50999007 0.78939439 1 C C3 1 0.32959572 0.63027847 0.81766476 1 C C4 1 0.45263419 0.69343527 0.31054259 1 C C5 1 0.09730622 0.79267189 0.37349495 1 C C6 1 0.18946249 0.19319675 0.85524157 1 C C7 1 0.31380178 1.05018423 0.24641753 1 C C8 1 0.14857916 0.48161512 0.13749505 1 C C9 1 0.40947694 0.32106523 0.57207052 1 C C10 1 0.55085451 0.42833241 0.98070637 1 C C11 1 1.28709320 0.94929334 -0.01184641 1 C C12 1 0.62756814 0.14171644 0.95460515 1 C C13 1 0.94304977 0.30936401 0.20804142 1 C C14 1 0.60999923 0.82815333 -0.09481853 1 C C15 1 0.41988858 0.26762080 0.32295207 1

C-107732-5386-46

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43147000 _cell_length_b 5.23273000 _cell_length_c 7.96218000 _cell_angle_alpha 90.87080000 _cell_angle_beta 93.36977000 _cell_angle_gamma 93.68249000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C16 _cell_volume 100.90235070 _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 0.20049804 0.39040100 0.17590138 1 C C1 1 0.64341433 0.38296889 0.91151461 1 C C2 1 0.13640996 0.22855702 0.49550166 1 C C3 1 0.77372597 0.61146480 0.39958635 1 C C4 1 0.51663429 0.83438757 0.62265040 1 C C5 1 0.59849609 0.04930061 0.48485717 1 C C6 1 1.05566459 0.89768388 0.89067310 1 C C7 1 -0.03717371 0.66596325 0.58146363 1 C C8 1 0.53764322 0.88943526 0.80472065 1 C C9 1 0.12597242 0.38148687 0.82387425 1 C C10 1 0.09340850 0.90157476 0.06880719 1 C C11 1 0.68246828 0.38628357 0.08942636 1 C C12 1 1.07941783 0.40727372 0.64403850 1 C C13 1 0.65239806 0.87004587 0.33632484 1 C C14 1 0.21976469 0.44272988 0.35829257 1 C C15 1 0.61080417 0.90062805 0.15682863 1

C-53820-5674-1

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.42906000 _cell_length_b 3.34852000 _cell_length_c 5.40731000 _cell_angle_alpha 91.12001000 _cell_angle_beta 103.53410000 _cell_angle_gamma 91.34482000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 42.73443750 _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 0.99117224 0.11849209 0.73515108 1 C C1 1 0.54822973 0.01115748 0.84704081 1 C C2 1 0.32492856 0.45320026 0.40219333 1 C C3 1 0.88163984 0.34426966 0.51379003 1 C C4 1 0.21425951 0.67362589 0.17899164 1 C C5 1 0.65762822 0.78320562 0.06766961 1

C-90815-4602-57

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.50970000 _cell_length_b 4.66430000 _cell_length_c 4.66877000 _cell_angle_alpha 76.28463000 _cell_angle_beta 113.16053000 _cell_angle_gamma 122.67702000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 59.11745953 _cell_formula_units_Z 8 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C C0 1 1.05199703 0.70808464 0.17199938 1 C C1 1 1.05061702 0.52055208 0.98358331 1 C C2 1 1.04857051 0.54617114 0.46104455 1 C C3 1 0.05307920 0.99891647 1.01148567 1 C C4 1 0.05019166 0.22989508 0.14462075 1 C C5 1 0.05347896 0.68263747 0.69427614 1 C C6 1 1.04867997 0.23445754 0.45628075 1 C C7 1 0.05332386 -0.00583243 0.69905686 1

C-141029-5572-2

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.46425000 _cell_length_b 3.62412000 _cell_length_c 8.59080000 _cell_angle_alpha 98.03878000 _cell_angle_beta 109.09261000 _cell_angle_gamma 62.21115000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 64.13292643 _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 0.36810776 0.51576738 0.63452938 1 C C1 1 0.07657709 0.67948479 0.48104504 1 C C2 1 0.95029831 0.58895268 0.09516113 1 C C3 1 0.14078241 0.08215364 0.25946272 1 C C4 1 0.44044087 0.71666451 0.38318817 1 C C5 1 -0.04782675 0.22629676 0.96978425 1 C C6 1 0.31547376 0.26373752 0.87196388 1 C C7 1 0.44222705 0.35378743 0.25785154 1 C C8 1 0.25091235 -0.13906422 0.09340883 1 C C9 1 1.02595676 0.42503821 0.71818245 1

C-57113-4466-66

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.42680000 _cell_length_b 6.33683000 _cell_length_c 11.35817000 _cell_angle_alpha 130.91660000 _cell_angle_beta 96.14884000 _cell_angle_gamma 101.02885000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C16 _cell_volume 123.02865272 _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 0.87283557 0.47896739 0.15901378 1 C C1 1 0.87614005 0.79056479 0.85072905 1 C C2 1 0.22448423 0.16136019 0.18153993 1 C C3 1 0.37487803 0.97996718 0.65941755 1 C C4 1 -0.16176936 0.89143399 0.67474110 1 C C5 1 0.58339734 0.96647935 0.09358697 1 C C6 1 0.37623111 0.29100257 0.35072737 1 C C7 1 0.72563005 0.66191074 0.68172760 1 C C8 1 0.08452356 0.46707412 0.59362529 1 C C9 1 0.47274257 0.73787576 0.10171243 1 C C10 1 0.43940000 1.15086269 0.61806903 1 C C11 1 0.43776527 0.83908921 0.92476466 1 C C12 1 0.93818360 0.33986043 0.42483659 1 C C13 1 -0.02591631 0.23819466 0.60161645 1 C C14 1 -0.06211678 0.65040721 0.11805241 1 C C15 1 0.33587699 0.39016991 0.17411580 1

C-73615-2489-47

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.51306000 _cell_length_b 3.91494000 _cell_length_c 8.32972000 _cell_angle_alpha 118.03573000 _cell_angle_beta 98.68494000 _cell_angle_gamma 89.99496000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 71.26932914 _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 1.02519490 0.43319062 0.50615842 1 C C1 1 0.28112319 -0.15775900 0.02511852 1 C C2 1 0.46773066 0.83294626 0.39475215 1 C C3 1 0.37429991 0.50473381 0.21019870 1 C C4 1 0.46777329 0.21157562 0.39465645 1 C C5 1 0.65238988 0.39540406 0.76750881 1 C C6 1 0.37415612 0.17142590 0.21004187 1 C C7 1 0.02519024 0.83390379 0.50625285 1 C C8 1 0.72391911 0.84136942 -0.08636040 1 C C9 1 0.72403546 0.24233913 0.91379207 1 C C10 1 0.28120592 0.46447894 0.02528421 1 C C11 1 0.09652384 0.27954367 0.65212184 1

C-193952-2283-19

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.46190000 _cell_length_b 5.23587000 _cell_length_c 5.54286000 _cell_angle_alpha 65.80451000 _cell_angle_beta 77.18078000 _cell_angle_gamma 90.02624000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 63.21112579 _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 0.54647545 0.24087176 0.09538023 1 C C1 1 1.10538967 0.79487747 0.98807535 1 C C2 1 0.53622635 0.72867298 0.12580266 1 C C3 1 0.38514155 0.50746102 0.42022733 1 C C4 1 -0.03086149 0.18271880 0.24959164 1 C C5 1 0.67946945 0.42375321 0.83507311 1 C C6 1 0.87574435 0.33625862 0.43863062 1 C C7 1 0.25329488 0.55946621 0.68736720 1 C C8 1 0.25287856 0.86607056 0.68607027 1 C C9 1 0.81842963 1.02173966 0.55276030 1

C-102873-2379-3

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.44424000 _cell_length_b 3.39120000 _cell_length_c 7.31892000 _cell_angle_alpha 98.31792000 _cell_angle_beta 89.87809000 _cell_angle_gamma 111.19519000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 55.88421470 _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 -0.00110429 0.62202147 0.04178476 1 C C1 1 0.55070610 0.72279375 0.13159981 1 C C2 1 0.62065781 0.85870774 0.33114248 1 C C3 1 0.84211743 0.29805680 0.47103776 1 C C4 1 0.05405529 0.72709816 0.42703693 1 C C5 1 0.27566944 0.16612709 0.56652563 1 C C6 1 0.89343508 0.40803804 0.85470700 1 C C7 1 0.34145064 0.30499694 0.76532763 1

C-177242-5746-3

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43305000 _cell_length_b 4.82875000 _cell_length_c 6.47209000 _cell_angle_alpha 79.70887000 _cell_angle_beta 79.22589000 _cell_angle_gamma 59.65180000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 64.14305576 _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 0.31196191 0.08907551 0.64200426 1 C C1 1 0.59030484 0.50698888 0.26236383 1 C C2 1 0.98089211 0.44202686 0.60353370 1 C C3 1 0.96215975 0.93026320 0.65858889 1 C C4 1 0.29898152 0.57690958 0.69772099 1 C C5 1 0.04367182 0.49900681 0.36949121 1 C C6 1 0.23964575 0.52252709 0.93093135 1 C C7 1 0.69225460 0.51580936 0.03861557 1

C-53801-6753-6

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.51952000 _cell_length_b 5.42800000 _cell_length_c 4.75510000 _cell_angle_alpha 98.07551000 _cell_angle_beta 105.30907000 _cell_angle_gamma 76.17197000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 60.69689447 _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 0.87052309 0.21557142 0.32432529 1 C C1 1 0.70636949 0.45404577 0.22784851 1 C C2 1 0.63653868 0.72330455 0.35472628 1 C C3 1 0.38996313 0.67975448 0.81892740 1 C C4 1 0.62397577 0.17200668 0.78884720 1 C C5 1 0.18966347 0.79762287 0.53735559 1 C C6 1 0.83572502 0.02920226 1.06626821 1 C C7 1 0.55339451 0.44174950 0.91666942 1 C C8 1 0.42553210 0.86610709 1.07675912 1 C C9 1 0.07085155 0.09743717 0.60602017 1

C-193909-3159-37

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.46942000 _cell_length_b 3.98627000 _cell_length_c 9.66853000 _cell_angle_alpha 98.88479000 _cell_angle_beta 104.58547000 _cell_angle_gamma 90.05536000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C14 _cell_volume 90.92332203 _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 0.20888515 0.96164543 0.96299461 1 C C1 1 0.21502990 0.23125360 0.47654738 1 C C2 1 0.67761193 0.02813927 0.43828594 1 C C3 1 0.92635902 0.13497327 0.68759506 1 C C4 1 0.54233754 0.78451382 0.30238727 1 C C5 1 0.35234230 0.17986159 0.10926128 1 C C6 1 0.68369662 0.76323700 0.93721316 1 C C7 1 0.37661058 0.29240600 0.63837337 1 C C8 1 0.30060290 0.59309437 0.56501081 1 C C9 1 0.63295398 0.43438663 0.88808706 1 C C10 1 0.80567646 0.80078027 0.56977479 1 C C11 1 1.10248102 0.23207429 0.85737352 1 C C12 1 0.89911406 0.32773522 0.15756447 1 C C13 1 -0.00222534 0.63028766 0.25764557 1

C-148223-6845-46

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.53807000 _cell_length_b 4.26062000 _cell_length_c 5.28978000 _cell_angle_alpha 66.23878000 _cell_angle_beta 75.79793000 _cell_angle_gamma 89.97329000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 50.44035115 _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 0.41732433 1.01582210 0.86402669 1 C C1 1 0.13849767 0.20928036 0.42838539 1 C C2 1 0.56185256 0.63930297 0.57618087 1 C C3 1 0.29888418 0.39422847 0.10867846 1 C C4 1 0.56185351 1.00382538 0.57616533 1 C C5 1 0.41700268 0.33968115 0.86404571 1 C C6 1 0.13857264 0.58157195 0.42842226 1 C C7 1 0.29910513 0.71673083 0.10869879 1

C-148260-6843-39

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43220000 _cell_length_b 4.58539000 _cell_length_c 5.87594000 _cell_angle_alpha 67.09781000 _cell_angle_beta 77.21788000 _cell_angle_gamma 75.69418000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 57.91697910 _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 0.22081636 0.60316100 0.12331836 1 C C1 1 0.97078818 0.35203944 0.87429369 1 C C2 1 0.47081334 0.85203107 0.37427667 1 C C3 1 0.13751201 0.18476899 0.70874366 1 C C4 1 0.38754019 0.43589056 0.95776834 1 C C5 1 0.72082944 0.10317548 0.62336470 1 C C6 1 -0.11248498 0.93589892 0.45778535 1 C C7 1 0.63749892 0.68475451 0.20869733 1

C-9597-1186-51

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.31835000 _cell_length_b 3.31950000 _cell_length_c 5.02785000 _cell_angle_alpha 68.07703000 _cell_angle_beta 68.21200000 _cell_angle_gamma 82.67943000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 47.70387715 _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 0.33829637 1.09741730 0.85439805 1 C C1 1 0.51570513 0.56927820 0.20582180 1 C C2 1 0.16187391 0.92201958 0.20546058 1 C C3 1 0.69239550 0.45631563 0.68848044 1 C C4 1 0.34918360 0.11398611 0.37207659 1 C C5 1 0.70757159 0.75770024 0.37172228 1 C C6 1 1.04871260 0.09804903 0.68874792 1 C C7 1 0.69147931 0.74391301 0.85503094 1

C-184056-7379-47

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.44844000 _cell_length_b 4.75996000 _cell_length_c 5.01239000 _cell_angle_alpha 87.86192000 _cell_angle_beta 87.96427000 _cell_angle_gamma 82.25252000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 57.81581035 _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 0.67861980 0.98241126 0.36655294 1 C C1 1 0.54574096 0.42583682 0.06842124 1 C C2 1 0.13619613 0.02194283 0.90614393 1 C C3 1 0.05541561 0.50337776 0.89184793 1 C C4 1 0.45409468 0.51059126 0.34408178 1 C C5 1 0.23290029 0.79905258 0.45151078 1 C C6 1 0.59203373 0.26032202 0.52942412 1 C C7 1 0.14017028 0.76840222 0.75210219 1 C C8 1 0.62516304 0.09040445 0.07531240 1 C C9 1 0.08918568 0.26406110 0.70447048 1

C-40142-1323-31

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48808000 _cell_length_b 4.30504000 _cell_length_c 3.51746000 _cell_angle_alpha 65.89600000 _cell_angle_beta 90.00408000 _cell_angle_gamma 73.20294000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 32.62199461 _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 0.94219676 0.22253563 0.37656022 1 C C1 1 0.44229607 0.22225963 0.12713099 1 C C2 1 0.27541394 0.55586968 0.70988991 1 C C3 1 0.77551182 0.55558751 0.46046097 1 C C4 1 0.10907890 0.88892559 0.79380130 1 C C5 1 0.60898101 0.88920775 0.04323024 1

C-47631-7826-32

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48440000 _cell_length_b 4.08621000 _cell_length_c 4.67750000 _cell_angle_alpha 96.66730000 _cell_angle_beta 74.60912000 _cell_angle_gamma 89.99940000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 45.44884584 _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 0.57874019 0.35399842 0.91781282 1 C C1 1 0.40928956 0.28544923 0.25951563 1 C C2 1 0.08078995 0.57910255 0.91492440 1 C C3 1 0.19685978 0.82144280 0.68763738 1 C C4 1 0.35483075 0.64104344 0.37330837 1 C C5 1 0.86685957 0.11621315 0.34555667 1 C C6 1 0.92652230 0.76061219 0.22915716 1 C C7 1 0.69737491 1.04694891 0.68606857 1

C-194820-5361-2

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.34647000 _cell_length_b 3.84660000 _cell_length_c 8.72055000 _cell_angle_alpha 91.60639000 _cell_angle_beta 84.61996000 _cell_angle_gamma 73.40215000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C18 _cell_volume 106.92740781 _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 0.62243955 0.22110422 0.23326370 1 C C1 1 0.59105727 0.81983729 0.43872616 1 C C2 1 0.07609462 0.32984286 1.00866262 1 C C3 1 0.86991313 0.47877668 0.16560581 1 C C4 1 0.84142791 0.08140358 0.36701901 1 C C5 1 0.55239054 0.87474410 0.16559237 1 C C6 1 1.07679335 0.31434637 0.58720584 1 C C7 1 0.39598963 0.93611858 1.01055383 1 C C8 1 0.27154257 0.82680920 0.31313505 1 C C9 1 0.38455632 1.00359576 0.58731322 1 C C10 1 0.48193274 0.84085325 0.73209770 1 C C11 1 0.69249497 -0.00847778 0.86478660 1 C C12 1 0.18943874 0.47538012 0.28876078 1 C C13 1 0.91372721 0.42916585 0.43756366 1 C C14 1 -0.24964893 0.34501663 0.88621117 1 C C15 1 0.32191863 0.58338334 0.94547479 1 C C16 1 0.11804029 0.73047894 0.81080521 1 C C17 1 -0.12211793 0.51216502 0.73375277 1

C-80146-3724-17

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43063000 _cell_length_b 4.01040000 _cell_length_c 8.41028000 _cell_angle_alpha 44.73516000 _cell_angle_beta 90.00020000 _cell_angle_gamma 89.96161000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 57.70122641 _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 0.30002220 0.40397138 0.17261263 1 C C1 1 0.80002497 0.40107402 0.59022037 1 C C2 1 0.80002497 0.40107402 0.09022037 1 C C3 1 0.80002220 0.40397138 0.92261263 1 C C4 1 0.30002220 0.40397138 0.67261263 1 C C5 1 0.30002497 0.40107402 0.34022037 1 C C6 1 0.80002220 0.40397138 0.42261263 1 C C7 1 0.30002497 0.40107402 0.84022037 1

C-189744-1391-22

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.00489000 _cell_length_b 4.74505000 _cell_length_c 5.97818000 _cell_angle_alpha 87.88057000 _cell_angle_beta 132.35236000 _cell_angle_gamma 128.68700000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 73.30851652 _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 0.05055473 0.37409772 0.39222210 1 C C1 1 0.29618909 0.38317887 0.11993752 1 C C2 1 0.32200649 0.37978050 -0.09486313 1 C C3 1 0.49885670 1.38065527 0.43481279 1 C C4 1 0.36537947 0.37332047 0.55930721 1 C C5 1 0.84774818 0.37655688 0.07725029 1 C C6 1 0.02450995 0.37729366 0.60687197 1 C C7 1 0.81433257 0.38287533 0.63844554 1 C C8 1 0.53201770 0.37401415 0.87345749 1 C C9 1 0.98120902 0.38381206 0.95274703 1

C-172959-2703-48

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.39204000 _cell_length_b 2.45922000 _cell_length_c 5.99811000 _cell_angle_alpha 78.23912000 _cell_angle_beta 118.05837000 _cell_angle_gamma 111.09926000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 41.15784951 _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 0.28022376 0.32100774 0.66011522 1 C C1 1 0.75102100 0.89576967 -0.01804408 1 C C2 1 0.81943752 0.49293013 0.85464293 1 C C3 1 0.96599480 0.86954072 0.25752913 1 C C4 1 0.07026965 0.35831142 0.38448532 1 C C5 1 1.21036188 0.72264123 0.78697658 1

C-176637-1600-31

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.30520000 _cell_length_b 3.39982000 _cell_length_c 5.33751000 _cell_angle_alpha 98.87820000 _cell_angle_beta 98.34206000 _cell_angle_gamma 92.60178000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 58.49131796 _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 0.41450623 0.24181062 1.02625913 1 C C1 1 0.95880400 0.80792839 0.27303180 1 C C2 1 0.83623941 0.98231129 0.70219650 1 C C3 1 0.30957781 0.16813367 0.28871548 1 C C4 1 0.75161371 0.57605969 0.02059043 1 C C5 1 0.54104809 0.86965099 0.87037984 1 C C6 1 0.62238336 0.91311548 0.42704288 1 C C7 1 0.26601057 0.58143644 0.42720967 1 C C8 1 1.03965163 0.36451320 0.85264472 1 C C9 1 0.16713439 0.67025352 0.70036314 1

C-80178-6213-37

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.28261000 _cell_length_b 5.35781000 _cell_length_c 5.33700000 _cell_angle_alpha 65.14627000 _cell_angle_beta 53.21454000 _cell_angle_gamma 71.78465000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C16 _cell_volume 88.67940192 _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 0.21085321 0.15321919 0.43463690 1 C C1 1 0.05517571 0.19658466 1.09172510 1 C C2 1 -0.06299884 0.40118509 0.44636049 1 C C3 1 0.70625665 0.90333553 0.05769349 1 C C4 1 0.44173257 0.65118457 0.82321393 1 C C5 1 0.43400865 1.15956725 0.07995657 1 C C6 1 0.65891479 0.90450533 0.60402800 1 C C7 1 0.09275086 0.35804884 0.78916532 1 C C8 1 0.73031300 0.37171375 0.31928615 1 C C9 1 -0.28600301 0.39499507 0.80088985 1 C C10 1 -0.08655999 0.91228866 0.22553452 1 C C11 1 0.19462439 0.65498315 0.19299379 1 C C12 1 0.95335602 -0.10047866 0.68792685 1 C C13 1 0.41759016 0.18259690 0.56183184 1 C C14 1 0.48910893 0.64995346 0.27693172 1 C C15 1 0.23466090 0.64231641 0.65528087 1

C-28224-863-47

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.45319000 _cell_length_b 4.06710000 _cell_length_c 5.96114000 _cell_angle_alpha 49.74455000 _cell_angle_beta 78.02933000 _cell_angle_gamma 90.01543000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 43.67933713 _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 0.75920551 0.51014400 0.79525645 1 C C1 1 0.33020887 0.59569177 0.65310570 1 C C2 1 0.06513657 0.43907639 0.18060943 1 C C3 1 1.02311769 0.66554224 0.26816805 1 C C4 1 0.49293588 0.79605256 0.32729377 1 C C5 1 0.59558888 0.30896763 0.12131120 1

C-56489-4783-58

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43242000 _cell_length_b 6.41182000 _cell_length_c 6.12276000 _cell_angle_alpha 68.94027000 _cell_angle_beta 100.19839000 _cell_angle_gamma 100.75330000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 86.91634328 _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 1.06599739 0.22151895 0.39045198 1 C C1 1 0.62293269 0.33247622 0.39123982 1 C C2 1 0.73197033 0.94253803 0.89022777 1 C C3 1 0.28945084 0.66647678 0.39020162 1 C C4 1 0.73263551 0.55452666 0.39083041 1 C C5 1 0.39876374 0.27519307 0.89139402 1 C C6 1 0.06523237 0.60923649 0.89017982 1 C C7 1 0.28892950 0.05330837 0.89125673 1 C C8 1 0.95572223 0.38705128 0.89099202 1 C C9 1 0.39909578 0.88854302 0.38973043 1 C C10 1 0.95599949 0.99973311 0.38995529 1 C C11 1 0.62199944 0.72069652 0.88993759 1

C-141053-1510-20

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48615000 _cell_length_b 4.00457000 _cell_length_c 7.34078000 _cell_angle_alpha 56.88895000 _cell_angle_beta 99.75482000 _cell_angle_gamma 90.00765000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 59.95219060 _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 0.12601237 0.66937831 0.86544486 1 C C1 1 0.12587006 1.04009546 0.86549040 1 C C2 1 0.00781090 0.40335600 0.62609335 1 C C3 1 0.67785929 1.06730256 0.96864663 1 C C4 1 0.44347040 0.02168161 0.49611335 1 C C5 1 0.67804941 0.43603544 -0.03128362 1 C C6 1 0.78630188 0.03693272 0.18336011 1 C C7 1 0.35389929 -0.09731187 0.31764637 1 C C8 1 1.00808607 0.78499640 0.62626077 1 C C9 1 0.44332312 0.42713116 0.49611298 1

C-184084-4554-46

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.23866000 _cell_length_b 4.81035000 _cell_length_c 4.01601000 _cell_angle_alpha 69.27634000 _cell_angle_beta 83.90875000 _cell_angle_gamma 70.46856000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 72.17230646 _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 0.60243410 0.76112924 0.93873353 1 C C1 1 0.61357918 0.26091886 0.92873956 1 C C2 1 0.22347567 0.51435011 0.32105130 1 C C3 1 0.22434233 1.00581403 0.32062302 1 C C4 1 0.73891601 0.51444812 0.80451727 1 C C5 1 0.98384875 0.60419241 0.56458646 1 C C6 1 0.73988539 0.00619611 0.80348590 1 C C7 1 0.34785875 0.26100807 0.19331028 1 C C8 1 0.35761942 0.76190259 0.18145271 1 C C9 1 -0.01686721 0.91280015 0.56493517 1

C-92114-1640-38

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.46650000 _cell_length_b 3.38342000 _cell_length_c 6.21330000 _cell_angle_alpha 122.25572000 _cell_angle_beta 101.49226000 _cell_angle_gamma 68.61351000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 40.82921023 _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 0.02293273 0.77573672 0.26430468 1 C C1 1 0.64622933 -0.07807155 0.66428923 1 C C2 1 0.46220994 0.49391689 0.86444577 1 C C3 1 0.50082927 0.69489276 0.13936288 1 C C4 1 0.05605045 0.97742688 0.53929685 1 C C5 1 0.87180718 0.54928401 0.73957560 1

C-137439-5086-66

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.69919000 _cell_length_b 5.86017000 _cell_length_c 6.61404000 _cell_angle_alpha 79.81909000 _cell_angle_beta 81.73120000 _cell_angle_gamma 65.36797000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C24 _cell_volume 162.45532614 _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 0.27686527 1.04014718 0.01348177 1 C C1 1 0.40512984 1.06600979 0.67179947 1 C C2 1 0.41373643 0.16452373 0.86176813 1 C C3 1 0.37328491 0.22047832 0.28634077 1 C C4 1 0.98854415 -0.23904501 0.28275396 1 C C5 1 0.95579428 -0.21095378 0.07688239 1 C C6 1 0.76976574 0.63987477 0.81668649 1 C C7 1 0.16609850 -0.04136749 0.72440624 1 C C8 1 0.64647391 0.47740929 0.76695952 1 C C9 1 0.98444985 -0.04194030 0.56583880 1 C C10 1 0.54853391 0.31839958 0.91028202 1 C C11 1 0.76660902 0.67956249 1.01489649 1 C C12 1 0.18424787 1.10273269 0.22211987 1 C C13 1 0.12100349 0.91612936 0.93424729 1 C C14 1 0.45022373 0.20216758 0.47620287 1 C C15 1 0.18364690 0.86337440 0.36644093 1 C C16 1 0.78169343 0.69468789 0.44686605 1 C C17 1 0.76781748 0.81878680 0.63378253 1 C C18 1 0.56179709 0.32680713 0.13179795 1 C C19 1 0.64636769 0.53878288 0.18347140 1 C C20 1 0.51022039 0.66805620 0.37771364 1 C C21 1 0.68430376 0.46933390 0.54608593 1 C C22 1 0.84657746 0.27278395 0.24525894 1 C C23 1 0.75444319 0.22663356 0.47052224 1

C-170924-4524-7

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48465000 _cell_length_b 4.67645000 _cell_length_c 4.08733000 _cell_angle_alpha 83.30269000 _cell_angle_beta 89.99283000 _cell_angle_gamma 74.57363000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 45.44500202 _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 0.63599058 0.17673916 0.67969394 1 C C1 1 0.40905698 0.63344068 0.39202411 1 C C2 1 0.90779797 0.63544798 0.61846135 1 C C3 1 0.79573708 0.86176462 0.86106891 1 C C4 1 0.29485733 0.86396296 1.08560516 1 C C5 1 0.12373267 0.20529111 0.15442810 1 C C6 1 0.58030015 0.29153053 0.32422649 1 C C7 1 0.06390624 0.32055557 0.79847175 1

C-170372-5246-21

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43094000 _cell_length_b 3.75304000 _cell_length_c 5.90625000 _cell_angle_alpha 84.91558000 _cell_angle_beta 73.36950000 _cell_angle_gamma 58.82763000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 44.05978621 _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 0.52365306 0.45298471 0.72637831 1 C C1 1 0.52357160 0.78649967 0.05961320 1 C C2 1 0.52376954 1.11961347 0.39304902 1 C C3 1 0.85716393 0.22950265 0.50512827 1 C C4 1 -0.14301303 0.89639512 0.17168423 1 C C5 1 0.85700260 0.56300378 0.83837136 1

C-142789-7601-60

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.52315000 _cell_length_b 4.58406000 _cell_length_c 6.45070000 _cell_angle_alpha 88.80394000 _cell_angle_beta 80.15978000 _cell_angle_gamma 104.79154000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 70.91362118 _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 1.10502741 0.97657078 0.55388027 1 C C1 1 0.52835524 0.53572066 0.39286582 1 C C2 1 0.12300909 0.56505485 0.25275158 1 C C3 1 0.29973074 0.32046626 0.59345590 1 C C4 1 0.64688882 0.32435055 0.95256122 1 C C5 1 0.60174727 0.88425192 0.43646952 1 C C6 1 0.48035646 1.01424000 0.03013117 1 C C7 1 0.35905926 0.77646577 0.88561681 1 C C8 1 0.46058622 0.89342316 0.21994901 1 C C9 1 1.17570688 0.48044070 0.02598870 1 C C10 1 -0.08874666 0.76032985 0.74991318 1 C C11 1 0.78525676 0.41137440 0.71302012 1

C-130516-3871-47

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.39819000 _cell_length_b 3.31030000 _cell_length_c 5.33501000 _cell_angle_alpha 98.38525000 _cell_angle_beta 81.14957000 _cell_angle_gamma 87.42684000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 58.52587413 _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 0.65008449 0.16314436 0.05577835 1 C C1 1 0.98354455 0.82800601 0.06188450 1 C C2 1 0.77423232 0.53768659 0.23039013 1 C C3 1 0.57648686 0.27168192 0.79365986 1 C C4 1 0.21573925 0.62300630 0.80954565 1 C C5 1 0.98948812 0.31574731 0.65510133 1 C C6 1 0.27939377 1.03573077 0.21172694 1 C C7 1 0.39233988 0.74220556 0.38061942 1 C C8 1 0.08036283 0.41015399 0.38190920 1 C C9 1 0.32041444 0.95917069 0.65537411 1

C-145397-8330-54

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48910000 _cell_length_b 4.16491000 _cell_length_c 6.63080000 _cell_angle_alpha 83.74712000 _cell_angle_beta 79.15578000 _cell_angle_gamma 89.98660000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 67.09704987 _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 0.50811031 0.80945979 0.37515030 1 C C1 1 0.69988318 0.02397721 -0.01185171 1 C C2 1 0.39072296 0.89432602 0.60471835 1 C C3 1 0.58575971 0.11214359 0.21739278 1 C C4 1 0.84510565 0.72634568 0.69742395 1 C C5 1 -0.10468179 0.42183996 0.59541388 1 C C6 1 0.00911041 0.58505997 0.37320811 1 C C7 1 1.08492882 0.33437419 0.21897822 1 C C8 1 0.36371109 0.23262417 0.66014464 1 C C9 1 0.72647894 0.68492277 0.93244909 1 C C10 1 0.24575486 0.19137383 0.89524401 1 C C11 1 0.19534846 0.49642991 -0.00318793 1

C-176646-2657-5

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.58854000 _cell_length_b 4.43668000 _cell_length_c 5.49340000 _cell_angle_alpha 57.46260000 _cell_angle_beta 53.07947000 _cell_angle_gamma 73.21971000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 58.87100529 _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 0.80524902 0.86363654 0.75892834 1 C C1 1 0.73782016 0.28237454 0.61952717 1 C C2 1 0.42948500 0.30805279 0.94849260 1 C C3 1 0.90397549 0.75498477 0.02705158 1 C C4 1 0.18922215 0.50483281 0.38509962 1 C C5 1 0.91381233 0.13136559 0.21685683 1 C C6 1 0.62917606 1.01517063 0.16139710 1 C C7 1 0.35391350 0.64144441 0.99320170 1 C C8 1 0.63913452 0.39151868 0.35129347 1 C C9 1 0.11327757 0.83824405 0.42990061 1

C-157674-4910-33

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.52106000 _cell_length_b 5.15678000 _cell_length_c 4.64695000 _cell_angle_alpha 97.58420000 _cell_angle_beta 75.53045000 _cell_angle_gamma 98.05227000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 57.62281187 _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 0.04720647 -0.02221709 0.38376170 1 C C1 1 0.50409789 0.55962551 0.18392801 1 C C2 1 0.63031371 0.12864063 0.29984799 1 C C3 1 0.86642827 0.17622482 0.95893829 1 C C4 1 0.51204005 0.40370386 0.42119980 1 C C5 1 0.43451608 0.50142377 0.69533698 1 C C6 1 0.07997662 0.72941379 0.15734517 1 C C7 1 0.44108499 0.34504590 0.93293300 1 C C8 1 0.31564152 0.77717967 0.81687836 1 C C9 1 0.89848761 0.92818904 0.73305110 1

C-193946-2107-44

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.99728000 _cell_length_b 3.63786000 _cell_length_c 4.61700000 _cell_angle_alpha 101.02179000 _cell_angle_beta 104.71144000 _cell_angle_gamma 108.59771000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 44.06834644 _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 0.04990862 0.42227117 0.85723353 1 C C1 1 0.54790791 0.47996301 0.35597270 1 C C2 1 0.85568726 0.63718207 0.66620975 1 C C3 1 0.35405337 0.69473444 0.16451998 1 C C4 1 0.04797307 0.04032690 0.85579609 1 C C5 1 0.35583546 0.07682501 0.16624096 1

C-184068-6075-23

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.44301000 _cell_length_b 4.17251000 _cell_length_c 7.43417000 _cell_angle_alpha 116.94863000 _cell_angle_beta 90.07858000 _cell_angle_gamma 90.02777000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 67.55125754 _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 0.58220090 0.69113330 0.53533898 1 C C1 1 0.09673975 0.58214329 0.09830183 1 C C2 1 0.59682582 0.41618800 0.12917936 1 C C3 1 1.08767750 0.13567644 0.46768542 1 C C4 1 0.09510495 1.00901236 0.23077768 1 C C5 1 0.09528495 0.51587831 0.88229716 1 C C6 1 0.58798988 0.36324019 0.56369853 1 C C7 1 1.08297900 0.83229618 0.51822374 1 C C8 1 0.59429982 0.47598458 0.78564291 1 C C9 1 0.59585924 0.14899265 0.18027868 1

C-152558-909-42

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.42991000 _cell_length_b 2.42969000 _cell_length_c 8.41939000 _cell_angle_alpha 92.49493000 _cell_angle_beta 87.88947000 _cell_angle_gamma 120.00983000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 42.99635499 _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 0.61120208 0.14477406 0.71720295 1 C C1 1 -0.05777162 0.81445723 0.04962506 1 C C2 1 0.27751259 0.47841405 0.71652614 1 C C3 1 1.22078607 0.53348280 0.38174072 1 C C4 1 0.60910392 0.14756469 1.04877752 1 C C5 1 0.88734136 0.86695417 0.38100062 1

C-142763-5042-7

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.14886000 _cell_length_b 3.28675000 _cell_length_c 4.14839000 _cell_angle_alpha 102.77925000 _cell_angle_beta 110.80008000 _cell_angle_gamma 102.65282000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 48.74686440 _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 -0.08984171 0.89550161 0.60766980 1 C C1 1 0.39488866 0.57763199 0.78051133 1 C C2 1 0.57232064 0.29516938 0.95812323 1 C C3 1 1.25932945 0.91768971 0.95661824 1 C C4 1 0.22153424 0.89481195 0.29523146 1 C C5 1 -0.09183818 0.51733906 0.29305285 1 C C6 1 0.08407967 0.23384930 0.47006865 1 C C7 1 0.57020023 0.91663260 0.64407204 1

C-107717-3127-48

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47315000 _cell_length_b 4.28100000 _cell_length_c 5.94110000 _cell_angle_alpha 43.86760000 _cell_angle_beta 89.98723000 _cell_angle_gamma 89.99896000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 43.59053131 _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 0.58699397 0.29863281 0.37059581 1 C C1 1 0.08655332 -0.03496031 0.87065271 1 C C2 1 0.58707555 0.46495306 0.87073615 1 C C3 1 0.58747539 0.09082027 0.24484771 1 C C4 1 0.08725454 0.42413084 0.74484156 1 C C5 1 0.58671453 0.92428062 0.74470938 1 C C6 1 1.08707751 0.59094222 0.24474354 1 C C7 1 0.08740528 0.79847719 0.37074125 1

C-28262-8273-39

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.42536000 _cell_length_b 4.75766000 _cell_length_c 4.00312000 _cell_angle_alpha 86.31197000 _cell_angle_beta 71.54862000 _cell_angle_gamma 90.71987000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 43.70033961 _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 0.09254276 0.29075726 0.22675933 1 C C1 1 0.42435328 0.62239545 0.56264081 1 C C2 1 0.86954738 0.73326656 0.67323899 1 C C3 1 0.75901059 0.95692231 -0.10602804 1 C C4 1 0.53762985 0.40106761 0.33788420 1 C C5 1 0.20358123 0.06741701 1.00553781 1

C-9646-232-49

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.39775000 _cell_length_b 3.39861000 _cell_length_c 4.11441000 _cell_angle_alpha 101.47885000 _cell_angle_beta 101.48139000 _cell_angle_gamma 93.85391000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 45.34648418 _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 0.47033294 1.01733429 0.29521447 1 C C1 1 0.82567357 0.37230366 0.29791795 1 C C2 1 0.69087246 0.75584426 0.50856899 1 C C3 1 0.23965377 0.78615694 -0.04251663 1 C C4 1 0.01891435 1.04520968 0.74305588 1 C C5 1 0.49920611 0.56553379 0.74319136 1 C C6 1 -0.11858953 0.42774317 0.95341054 1 C C7 1 0.20924174 0.23775172 0.50884304 1