Datasets:

albertvillanova

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carbon_24

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C-73655-1582-19

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.58568000 _cell_length_b 4.43952000 _cell_length_c 6.44359000 _cell_angle_alpha 75.70584000 _cell_angle_beta 80.97107000 _cell_angle_gamma 76.18884000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 69.22639594 _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 -0.22119656 0.48428260 0.63516063 1 C C1 1 0.92043159 0.04558702 0.42264215 1 C C2 1 0.75754332 -0.15974146 0.62778386 1 C C3 1 -0.27866539 1.05643950 0.20732750 1 C C4 1 0.95788989 0.82911959 0.84216419 1 C C5 1 0.27406690 0.34476662 0.75837371 1 C C6 1 0.40497304 0.54028765 0.29318513 1 C C7 1 -0.10038387 0.40014800 0.41674112 1 C C8 1 0.27542014 0.89091098 0.25508570 1 C C9 1 0.09870871 0.48576650 0.95790352 1 C C10 1 0.40361467 -0.00562985 0.79615445 1 C C11 1 0.58002336 0.39985565 0.09223946 1

C-92142-9665-42

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.20653000 _cell_length_b 4.31500000 _cell_length_c 6.16405000 _cell_angle_alpha 89.87308000 _cell_angle_beta 75.33164000 _cell_angle_gamma 116.19670000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 73.39112660 _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 0.89157919 0.75424492 1.02256805 1 C C1 1 0.89403697 0.08446557 0.63983205 1 C C2 1 -0.10901467 0.58188606 0.83700487 1 C C3 1 -0.10651899 0.25457162 0.83552754 1 C C4 1 0.90582928 0.08850906 0.25520236 1 C C5 1 -0.10766475 0.08133256 0.02139840 1 C C6 1 0.90531028 0.76125420 0.25630773 1 C C7 1 0.89644241 0.58571701 0.44415016 1 C C8 1 0.89843570 0.25780851 0.44286416 1 C C9 1 0.89318339 0.75459767 0.64059427 1

C-113070-261-13

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.45641000 _cell_length_b 3.66393000 _cell_length_c 6.45325000 _cell_angle_alpha 82.09411000 _cell_angle_beta 100.95226000 _cell_angle_gamma 70.41656000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 52.43696818 _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 0.90779324 0.93744770 0.02474096 1 C C1 1 0.74119106 0.83802736 0.59400610 1 C C2 1 0.33433256 0.45909051 0.39814162 1 C C3 1 0.51137870 1.05651580 0.34928146 1 C C4 1 0.34589088 0.95629464 0.91812632 1 C C5 1 0.04897798 0.89261436 0.26190796 1 C C6 1 -0.08074666 0.43536833 0.54459852 1 C C7 1 0.20350293 0.00183390 0.68096315 1

C-75999-4861-51

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.51825000 _cell_length_b 4.14763000 _cell_length_c 6.74191000 _cell_angle_alpha 89.99983000 _cell_angle_beta 90.08560000 _cell_angle_gamma 89.99877000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 70.41761563 _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 0.79067293 0.11861825 0.53567172 1 C C1 1 0.79000800 0.63767784 0.33540543 1 C C2 1 0.79168683 0.13770374 0.16163240 1 C C3 1 0.29189848 -0.01006263 0.64371343 1 C C4 1 0.29362368 0.48994990 0.85351914 1 C C5 1 0.79182989 0.46993731 0.16148394 1 C C6 1 0.29267564 0.61746018 0.64360075 1 C C7 1 0.29330306 0.11748344 0.85362822 1 C C8 1 0.79331220 0.98873268 0.96175814 1 C C9 1 0.79357978 0.61870990 0.96162277 1 C C10 1 0.79149882 0.48875839 0.53550143 1 C C11 1 0.78943800 0.96993401 0.33554512 1

C-40089-3949-23

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.37405000 _cell_length_b 4.87822000 _cell_length_c 5.43818000 _cell_angle_alpha 97.32483000 _cell_angle_beta 86.85241000 _cell_angle_gamma 66.30069000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C14 _cell_volume 80.73437595 _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 0.07706905 1.03830468 0.16743434 1 C C1 1 -0.13377953 0.83501112 0.27536825 1 C C2 1 0.95322092 0.56528612 0.07524145 1 C C3 1 0.83141900 0.43092156 0.64470755 1 C C4 1 0.72793559 0.36015377 0.17854499 1 C C5 1 0.41326337 0.36588956 0.00355796 1 C C6 1 1.18417721 0.78974785 0.47500814 1 C C7 1 0.38834638 -0.00766091 0.37090288 1 C C8 1 -0.02841229 0.90433982 0.74058362 1 C C9 1 0.74619178 0.69949946 0.84410342 1 C C10 1 0.62201603 0.22673345 0.75235571 1 C C11 1 0.51457416 0.47551440 0.44408856 1 C C12 1 0.28607870 0.89832994 0.91598721 1 C C13 1 0.30983204 0.27278859 0.54847613 1

C-148225-7911-4

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.68683000 _cell_length_b 3.26851000 _cell_length_c 5.72960000 _cell_angle_alpha 55.19315000 _cell_angle_beta 62.40570000 _cell_angle_gamma 63.64147000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 48.68827639 _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 0.11869322 0.39450007 0.64782308 1 C C1 1 1.11861743 0.76535604 0.14786476 1 C C2 1 0.24931711 0.57151547 0.77625017 1 C C3 1 0.44745889 0.08207427 1.01297768 1 C C4 1 0.92027318 0.88411486 0.41118424 1 C C5 1 0.44743774 1.01863904 0.51286713 1 C C6 1 0.24936741 0.20081849 0.27620762 1 C C7 1 0.92028842 0.94752425 0.91127463 1

C-157683-5975-37

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48164000 _cell_length_b 3.68908000 _cell_length_c 4.21817000 _cell_angle_alpha 75.21739000 _cell_angle_beta 89.97364000 _cell_angle_gamma 109.65467000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 35.00531858 _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 0.47196370 0.79312077 0.32482176 1 C C1 1 -0.10665932 0.63595705 0.19410996 1 C C2 1 0.21548782 0.27712319 0.89651907 1 C C3 1 0.44051590 0.72275451 0.69003189 1 C C4 1 0.69612844 0.23862996 0.11845800 1 C C5 1 0.01864245 0.87916823 0.82104563 1

C-184037-2665-25

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48419000 _cell_length_b 5.79651000 _cell_length_c 4.59899000 _cell_angle_alpha 69.72202000 _cell_angle_beta 74.32962000 _cell_angle_gamma 102.37174000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 56.22832936 _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 0.23623313 0.07078783 0.35525776 1 C C1 1 0.09419916 0.46773236 0.04115547 1 C C2 1 0.35447034 0.75251327 0.80510316 1 C C3 1 0.96550183 0.53226133 0.35934357 1 C C4 1 0.85157700 0.85074963 0.90915761 1 C C5 1 0.67688301 0.28352217 0.68982267 1 C C6 1 0.11110404 0.13560290 0.67365561 1 C C7 1 0.61192971 0.89621557 0.43071386 1 C C8 1 0.59099842 0.70701696 0.28353174 1 C C9 1 0.52798415 0.31983208 0.02479235 1

C-150717-6846-37

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.37574000 _cell_length_b 4.68977000 _cell_length_c 5.74139000 _cell_angle_alpha 84.55487000 _cell_angle_beta 90.00653000 _cell_angle_gamma 117.82634000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C18 _cell_volume 103.59543669 _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 -0.23553767 0.83696180 0.84207112 1 C C1 1 0.29588182 0.17889978 0.70416545 1 C C2 1 0.54915426 0.48824994 0.55200047 1 C C3 1 0.65429032 0.35875954 0.35492741 1 C C4 1 0.08788508 0.48793140 1.05210147 1 C C5 1 0.85306283 0.35878202 0.85498761 1 C C6 1 0.80775221 0.85978665 0.09473414 1 C C7 1 0.03142795 0.17857743 0.20442917 1 C C8 1 0.20065288 0.85997713 0.59455302 1 C C9 1 0.47159310 0.12477025 -0.05323785 1 C C10 1 0.80229848 0.12496784 0.44690318 1 C C11 1 0.45778437 0.78036670 0.98399591 1 C C12 1 -0.07278704 0.62838291 0.21033502 1 C C13 1 0.22165515 0.83698808 0.34193205 1 C C14 1 0.47177600 0.78088232 0.48405952 1 C C15 1 0.94194726 0.15701282 0.70463362 1 C C16 1 0.36357649 0.15686370 0.20446051 1 C C17 1 0.85034472 0.62853819 0.71041740 1

C-34625-2118-46

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.46274000 _cell_length_b 5.55367000 _cell_length_c 6.30628000 _cell_angle_alpha 111.62160000 _cell_angle_beta 78.78332000 _cell_angle_gamma 116.22812000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 71.87612781 _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 0.97644773 0.54558598 0.66404841 1 C C1 1 0.41535853 0.93343477 0.56546308 1 C C2 1 -0.29275241 0.02451549 0.16440321 1 C C3 1 1.14928746 0.60269958 0.43552543 1 C C4 1 0.23187541 0.86788135 0.79942450 1 C C5 1 0.21245546 0.42377954 -0.04689356 1 C C6 1 0.69640616 0.46476108 0.06767564 1 C C7 1 0.74471145 0.94823972 0.93508347 1 C C8 1 0.24596332 0.12676505 0.29122246 1 C C9 1 0.30614056 0.39539868 0.70556292 1 C C10 1 0.59019404 0.47704968 0.30444888 1 C C11 1 0.09101619 0.09284137 0.53288778 1

C-193915-3332-48

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48101000 _cell_length_b 3.68649000 _cell_length_c 4.22191000 _cell_angle_alpha 75.00969000 _cell_angle_beta 89.95910000 _cell_angle_gamma 70.40053000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 34.98182125 _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 0.22357880 0.61043096 1.02597891 1 C C1 1 0.34920619 0.36444094 0.39977040 1 C C2 1 0.02746839 0.00777817 0.10195140 1 C C3 1 0.77075006 0.52171136 0.53022369 1 C C4 1 0.54695444 0.96785920 0.32340269 1 C C5 1 0.80158853 0.45414576 0.89510290 1

C-141061-9666-37

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43824000 _cell_length_b 2.55260000 _cell_length_c 7.23327000 _cell_angle_alpha 118.53286000 _cell_angle_beta 90.35385000 _cell_angle_gamma 89.41387000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 39.54885153 _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 0.95735500 0.44882823 0.94055008 1 C C1 1 0.45764797 0.62120020 1.04818344 1 C C2 1 0.45733698 0.59314823 0.38180376 1 C C3 1 0.95758254 0.09602487 0.71940801 1 C C4 1 0.45762351 0.95393001 0.27822989 1 C C5 1 0.45728301 0.92432207 0.61187431 1

C-102862-9284-1

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43350000 _cell_length_b 4.81624000 _cell_length_c 4.22397000 _cell_angle_alpha 90.59924000 _cell_angle_beta 73.28793000 _cell_angle_gamma 104.65704000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 45.76841605 _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 0.53048553 0.46404093 0.62304771 1 C C1 1 0.38660959 0.71664556 0.16094461 1 C C2 1 0.77310960 0.72345491 0.39692542 1 C C3 1 0.68824201 0.25124192 1.09570779 1 C C4 1 0.82526440 1.00429841 0.57050601 1 C C5 1 0.62907849 0.97575263 0.93516525 1 C C6 1 0.33307928 0.43531099 0.98774938 1 C C7 1 0.47008549 0.18792017 0.46313732 1

C-130507-2037-2

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47037000 _cell_length_b 3.23774000 _cell_length_c 5.18096000 _cell_angle_alpha 88.28192000 _cell_angle_beta 90.02266000 _cell_angle_gamma 112.36983000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 38.30106238 _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 0.70541499 0.92976881 0.65050461 1 C C1 1 0.20569250 0.93010441 0.80332808 1 C C2 1 0.89201790 0.30451522 0.42961050 1 C C3 1 0.53118851 0.58199721 0.43106698 1 C C4 1 0.71776343 -0.04395859 0.21219224 1 C C5 1 0.21722569 -0.04498236 0.05923348 1

C-141024-202-13

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47371000 _cell_length_b 4.24869000 _cell_length_c 4.47125000 _cell_angle_alpha 111.39625000 _cell_angle_beta 123.61778000 _cell_angle_gamma 89.99648000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 35.17905186 _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 0.43410482 0.66061340 0.39682058 1 C C1 1 -0.00101906 0.38296812 -0.03800715 1 C C2 1 0.47920693 0.15981940 -0.05784748 1 C C3 1 0.59114867 0.38287317 0.55377624 1 C C4 1 0.88776883 0.15972770 0.35030540 1 C C5 1 0.04483791 0.88212341 0.50744071 1

C-76028-1827-7

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.67231000 _cell_length_b 4.44832000 _cell_length_c 5.30554000 _cell_angle_alpha 81.48099000 _cell_angle_beta 97.54939000 _cell_angle_gamma 59.01711000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C16 _cell_volume 90.64674285 _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 0.41455859 0.57321797 0.37443195 1 C C1 1 0.31670992 0.37990777 0.58970684 1 C C2 1 0.11840530 0.61788702 0.74464003 1 C C3 1 0.17046097 -0.05571777 0.76935960 1 C C4 1 0.78203601 0.31710799 0.30771139 1 C C5 1 0.07155146 0.75921292 0.16536424 1 C C6 1 0.89695106 0.09991351 0.91661600 1 C C7 1 0.80679306 0.44090722 1.02796987 1 C C8 1 0.42723116 0.88008535 0.41873836 1 C C9 1 0.51064057 0.85326257 0.93197788 1 C C10 1 0.78586992 0.98278973 0.30342557 1 C C11 1 0.12541844 0.45298531 1.03087936 1 C C12 1 0.44571478 0.05775911 0.15429058 1 C C13 1 0.13315597 1.17018214 0.50791822 1 C C14 1 0.62340337 0.06347863 0.75972779 1 C C15 1 0.76255593 0.83975635 0.57208052 1

C-107721-8342-55

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.44106000 _cell_length_b 6.04492000 _cell_length_c 5.58924000 _cell_angle_alpha 102.21611000 _cell_angle_beta 90.07642000 _cell_angle_gamma 101.71800000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 78.84279195 _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 0.50451494 0.97122266 0.83478050 1 C C1 1 0.86257926 0.68055109 0.24562078 1 C C2 1 -0.01144194 -0.06369006 0.23361761 1 C C3 1 1.18232542 0.32150853 0.54635451 1 C C4 1 0.86131958 0.67786076 0.51886604 1 C C5 1 0.30201790 0.56145560 0.13961819 1 C C6 1 -0.37509931 0.20643255 1.00645237 1 C C7 1 0.97529454 0.91562541 0.67839575 1 C C8 1 0.74303740 0.44355179 0.56059822 1 C C9 1 0.51307945 0.98481030 0.10162408 1 C C10 1 0.19033375 0.33644061 1.04423606 1 C C11 1 0.05226431 0.06873765 0.49470188 1

C-9603-8567-12

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48516000 _cell_length_b 4.68043000 _cell_length_c 4.78062000 _cell_angle_alpha 76.27302000 _cell_angle_beta 58.65456000 _cell_angle_gamma 74.58698000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 45.44996646 _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 0.04795752 0.61926028 0.97448179 1 C C1 1 0.35715506 0.76386810 0.09329292 1 C C2 1 1.10807367 0.07493731 0.68643174 1 C C3 1 1.29730711 0.30758879 0.38057412 1 C C4 1 0.34655637 0.73397561 0.61854177 1 C C5 1 0.38061098 1.07748381 0.91256797 1 C C6 1 0.02516941 0.30556600 0.15421652 1 C C7 1 0.05893048 0.64809080 0.44888787 1

C-80142-2852-12

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.45788000 _cell_length_b 4.74515000 _cell_length_c 8.02031000 _cell_angle_alpha 94.52557000 _cell_angle_beta 89.99625000 _cell_angle_gamma 121.23549000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 79.64057043 _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 0.83540733 0.51870126 1.08017050 1 C C1 1 0.28789124 0.46873918 0.62343130 1 C C2 1 0.54461571 0.72676868 0.48310453 1 C C3 1 0.25202164 0.93439281 0.48068160 1 C C4 1 0.42405585 0.10213887 0.86239257 1 C C5 1 -0.23217683 -0.05406191 0.84550841 1 C C6 1 0.40902640 0.58925386 0.81168681 1 C C7 1 0.78300552 0.46285533 0.89304144 1 C C8 1 0.59575179 0.27700513 0.57139993 1 C C9 1 0.32126366 0.50541631 0.16221468 1 C C10 1 0.24119004 0.42576575 0.33792007 1 C C11 1 0.56002685 0.24449422 0.38368325 1

C-90821-8000-24

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43262000 _cell_length_b 4.20266000 _cell_length_c 6.20740000 _cell_angle_alpha 67.90253000 _cell_angle_beta 101.40314000 _cell_angle_gamma 89.82749000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 57.42938529 _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 0.62541852 0.59180306 0.83449564 1 C C1 1 0.79747682 0.65448062 0.32848132 1 C C2 1 0.29671801 0.48761683 0.32815905 1 C C3 1 0.29748346 0.15447727 0.32848497 1 C C4 1 0.12612292 0.75872706 0.83468375 1 C C5 1 0.62611451 0.25871515 0.83469567 1 C C6 1 0.12543413 0.09179948 0.83450022 1 C C7 1 0.79671764 -0.01239067 0.32817027 1

C-189746-9542-37

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48288000 _cell_length_b 3.78091000 _cell_length_c 8.00404000 _cell_angle_alpha 109.25611000 _cell_angle_beta 108.01836000 _cell_angle_gamma 89.88400000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 67.03610499 _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 0.27940615 0.82644400 0.91053400 1 C C1 1 0.65784385 0.32326086 0.29097535 1 C C2 1 0.55150838 1.01964957 0.68574450 1 C C3 1 0.03569854 0.23287476 0.16764566 1 C C4 1 0.88465240 0.83878096 1.01642594 1 C C5 1 1.02565405 0.63749877 0.15697285 1 C C6 1 0.13039362 -0.05049811 0.76414873 1 C C7 1 0.40276635 0.13707931 0.53765632 1 C C8 1 0.79715036 0.12243087 0.43144368 1 C C9 1 0.64716869 0.72777552 0.28040616 1

C-136243-305-2

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.67083000 _cell_length_b 5.65463000 _cell_length_c 4.86023000 _cell_angle_alpha 100.33029000 _cell_angle_beta 112.63233000 _cell_angle_gamma 121.41443000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 69.61406136 _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 0.84007623 0.59100469 0.57125012 1 C C1 1 0.23837577 0.08505599 1.03516196 1 C C2 1 -0.09200990 0.59387676 1.07800931 1 C C3 1 0.79337461 0.73250487 0.83947998 1 C C4 1 0.33088309 0.66215230 0.81490318 1 C C5 1 0.86099493 0.73528568 0.34610319 1 C C6 1 0.43418008 0.24256964 0.37433741 1 C C7 1 0.37022368 0.66422779 0.10224210 1 C C8 1 0.26680492 0.08371838 0.54343324 1 C C9 1 0.46175828 0.24164310 -0.11778568 1

C-141022-7340-29

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.38251000 _cell_length_b 5.47638000 _cell_length_c 4.88599000 _cell_angle_alpha 115.89719000 _cell_angle_beta 98.43832000 _cell_angle_gamma 78.92318000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C14 _cell_volume 79.69936639 _cell_formula_units_Z 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C C0 1 1.14087887 0.32054121 0.69264579 1 C C1 1 0.35040049 0.59840925 0.32123247 1 C C2 1 0.81746228 1.00250360 0.69712670 1 C C3 1 0.30726355 0.57940991 0.79279122 1 C C4 1 0.58308716 0.58330230 0.06193312 1 C C5 1 0.92254370 0.29807078 0.92249652 1 C C6 1 0.60004505 0.58702443 0.59116134 1 C C7 1 0.78556407 0.84553765 0.13260850 1 C C8 1 0.15980882 0.32150638 0.21369515 1 C C9 1 0.40923644 0.07003408 0.53388978 1 C C10 1 0.85631925 0.32588164 0.43353720 1 C C11 1 0.89566551 0.78224952 0.81672115 1 C C12 1 0.09651926 0.86925555 0.40968434 1 C C13 1 0.54167315 0.12550171 0.28475753 1

C-130501-2246-2

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.42995000 _cell_length_b 3.99473000 _cell_length_c 7.41950000 _cell_angle_alpha 93.40163000 _cell_angle_beta 83.32285000 _cell_angle_gamma 87.69046000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 71.32554864 _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 0.78460666 0.87437579 0.45581061 1 C C1 1 1.38337283 0.47582620 0.25470797 1 C C2 1 0.52143534 -0.05728912 -0.01336798 1 C C3 1 0.58937400 0.67728192 0.85293260 1 C C4 1 0.31726483 0.73933419 0.38961489 1 C C5 1 0.71998199 0.13878725 0.58996522 1 C C6 1 -0.01347634 0.07801270 0.05257828 1 C C7 1 1.12249292 0.54078197 0.78820075 1 C C8 1 -0.08212032 0.34191054 0.18740175 1 C C9 1 0.18799770 0.27524146 0.65476673 1

C-41268-3496-14

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.45229000 _cell_length_b 4.54686000 _cell_length_c 6.06354000 _cell_angle_alpha 129.66792000 _cell_angle_beta 101.59497000 _cell_angle_gamma 105.77800000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 43.20790712 _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 0.08268703 -0.02036990 0.80055889 1 C C1 1 0.11654567 0.17285416 0.67363256 1 C C2 1 0.45688882 0.04228481 0.48482697 1 C C3 1 0.57348014 0.90127210 0.86159434 1 C C4 1 0.54128770 0.70840841 0.98855353 1 C C5 1 0.20099294 0.83876561 0.17737679 1

C-176673-628-16

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.50628000 _cell_length_b 2.44791000 _cell_length_c 10.69486000 _cell_angle_alpha 89.89421000 _cell_angle_beta 104.20297000 _cell_angle_gamma 90.32186000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 63.60787258 _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 0.12616387 0.52281907 0.69707166 1 C C1 1 0.32042732 1.02231270 0.90664406 1 C C2 1 0.29350803 0.02319130 0.38523834 1 C C3 1 0.44823190 0.02316653 0.52542925 1 C C4 1 0.58751168 0.02219635 0.17805503 1 C C5 1 0.53042389 0.52287149 0.60303468 1 C C6 1 0.38557468 0.52222420 0.97505066 1 C C7 1 0.20263982 1.02265753 0.77400290 1 C C8 1 0.52355966 0.52230316 0.11106044 1 C C9 1 0.72508356 1.02280507 0.31946868 1

C-34649-5321-62

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47186000 _cell_length_b 7.34322000 _cell_length_c 5.30982000 _cell_angle_alpha 93.69918000 _cell_angle_beta 93.50029000 _cell_angle_gamma 106.46570000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C16 _cell_volume 91.91801056 _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 0.38151918 0.65140324 0.01368518 1 C C1 1 0.70730350 0.16808255 0.10702164 1 C C2 1 0.96268059 0.77315714 0.04239040 1 C C3 1 0.44094321 0.90466052 0.69714347 1 C C4 1 0.65443259 0.40379644 0.80397311 1 C C5 1 0.07588680 0.89049573 0.28716501 1 C C6 1 0.45594002 0.62004903 0.48837236 1 C C7 1 0.09607827 0.75254264 0.49219763 1 C C8 1 1.31153713 0.20101578 0.69924489 1 C C9 1 0.69733153 0.10240253 0.58190424 1 C C10 1 -0.02004754 0.91329394 0.85400673 1 C C11 1 0.16344482 0.11600338 0.95324528 1 C C12 1 0.65691463 1.02512825 0.31336682 1 C C13 1 0.27104042 0.52093224 0.75777465 1 C C14 1 0.34764524 0.49943540 0.21368219 1 C C15 1 0.76310622 0.38601552 0.12464518 1

C-13671-2117-1

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47369000 _cell_length_b 6.19431000 _cell_length_c 7.80640000 _cell_angle_alpha 60.43501000 _cell_angle_beta 89.99065000 _cell_angle_gamma 101.54790000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 101.24617122 _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 0.64221292 0.16633355 0.74297127 1 C C1 1 0.81904953 0.51913725 0.45198205 1 C C2 1 0.40353877 0.68574689 0.78691889 1 C C3 1 0.32708826 0.53311680 0.71335519 1 C C4 1 -0.10404142 0.67653164 1.05655559 1 C C5 1 0.08271400 0.04521680 0.76993060 1 C C6 1 0.33547323 0.55287570 0.35669863 1 C C7 1 0.78405048 0.44650971 0.66468319 1 C C8 1 0.94499188 0.76744286 0.83996223 1 C C9 1 -0.03623230 1.08706062 0.25774927 1 C C10 1 0.37726073 0.63735041 0.15307187 1 C C11 1 0.46484312 1.08966076 0.25766854 1

C-170882-2973-46

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43921000 _cell_length_b 6.00211000 _cell_length_c 6.25235000 _cell_angle_alpha 61.92377000 _cell_angle_beta 89.95121000 _cell_angle_gamma 78.25661000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 78.59559179 _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 0.54602810 0.65247431 0.76627575 1 C C1 1 0.79393621 0.15198887 0.60579522 1 C C2 1 0.55251535 0.63479694 0.17821000 1 C C3 1 0.31040191 0.11694292 0.51912887 1 C C4 1 0.21780724 0.30381313 0.08503756 1 C C5 1 0.77673168 0.19195743 0.80650217 1 C C6 1 0.34940824 0.04617194 0.32329846 1 C C7 1 0.01338519 0.71517359 0.23122782 1 C C8 1 0.02392936 0.69518160 0.64324484 1 C C9 1 1.25752191 0.23144021 0.89005651 1 C C10 1 0.93592647 0.87367261 0.36615432 1 C C11 1 0.63152643 0.47606214 0.04310757 1

C-172955-2457-15

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.66597000 _cell_length_b 3.84948000 _cell_length_c 5.52600000 _cell_angle_alpha 105.38880000 _cell_angle_beta 106.06787000 _cell_angle_gamma 79.37716000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 71.73076455 _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 0.02477553 0.64738134 -0.02763051 1 C C1 1 0.42405888 0.24829780 0.73022917 1 C C2 1 0.67626608 -0.00888609 0.60413676 1 C C3 1 0.68202988 0.99650505 0.34166620 1 C C4 1 1.18041520 0.49492788 0.35096158 1 C C5 1 0.42185187 0.24593773 0.21291209 1 C C6 1 0.33221152 0.34022798 -0.02748859 1 C C7 1 0.92960366 0.73701845 0.21312121 1 C C8 1 0.17667231 0.49149337 0.59314922 1 C C9 1 -0.06741573 0.73877650 0.73042615 1

C-184076-5045-14

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48070000 _cell_length_b 3.68833000 _cell_length_c 4.84028000 _cell_angle_alpha 111.48005000 _cell_angle_beta 104.84821000 _cell_angle_gamma 109.64559000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 34.98710977 _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 -0.06052502 -0.07896730 0.08389653 1 C C1 1 -0.04460452 0.16017936 0.87749826 1 C C2 1 0.91559661 0.57720809 0.38161340 1 C C3 1 0.64074704 1.10357691 0.30571357 1 C C4 1 0.66453972 0.44800161 0.00874122 1 C C5 1 0.62488236 0.86486322 0.51243333 1

C-126183-8981-49

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.51534000 _cell_length_b 4.94949000 _cell_length_c 5.66073000 _cell_angle_alpha 83.13281000 _cell_angle_beta 116.04298000 _cell_angle_gamma 108.62222000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 59.98583541 _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 1.11015626 -0.16734053 0.37182845 1 C C1 1 0.06890396 0.25089884 0.10269587 1 C C2 1 0.45627752 0.56520184 0.77215158 1 C C3 1 -0.13946036 0.82163547 0.88367110 1 C C4 1 0.09002660 0.53720303 0.47442042 1 C C5 1 0.99264815 0.93187066 0.12683411 1 C C6 1 0.42135970 0.30977556 0.93202142 1 C C7 1 1.01602017 1.06995032 0.72643537 1 C C8 1 0.39049326 0.36069731 0.39060521 1 C C9 1 0.35869304 1.08318072 0.55416128 1

C-184048-1268-5

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.49580000 _cell_length_b 4.35477000 _cell_length_c 4.35559000 _cell_angle_alpha 120.01862000 _cell_angle_beta 89.99928000 _cell_angle_gamma 90.00179000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 40.98935743 _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 0.63817293 0.46219020 0.32743629 1 C C1 1 0.63794450 0.80734844 0.67259550 1 C C2 1 0.13811943 0.35875033 0.12087839 1 C C3 1 0.63822640 0.46224519 0.67263716 1 C C4 1 0.13788142 0.01382391 0.77585882 1 C C5 1 0.13814162 0.35883162 0.77580544 1

C-170884-261-40

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43197000 _cell_length_b 4.86132000 _cell_length_c 6.01299000 _cell_angle_alpha 69.99214000 _cell_angle_beta 76.40166000 _cell_angle_gamma 59.76057000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 57.53620852 _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 0.51160492 0.01929731 0.30694565 1 C C1 1 0.46068558 0.73886318 0.80828607 1 C C2 1 0.79460110 0.40583356 0.80819668 1 C C3 1 0.51159199 0.51931226 0.30693161 1 C C4 1 0.17767647 0.85234188 0.30702100 1 C C5 1 0.17767585 0.35233244 0.30703392 1 C C6 1 0.46067265 0.23887813 0.80827203 1 C C7 1 0.79460172 0.90584300 0.80818376 1

C-41270-7708-23

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.53955000 _cell_length_b 4.83826000 _cell_length_c 5.86486000 _cell_angle_alpha 65.84036000 _cell_angle_beta 77.49899000 _cell_angle_gamma 91.37898000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 63.67537839 _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 0.78000584 0.32600159 0.55474077 1 C C1 1 0.56077953 0.86807247 0.99748323 1 C C2 1 -0.15949061 0.12481727 0.43647283 1 C C3 1 0.65524519 0.19367220 0.81925902 1 C C4 1 0.56932496 0.34211035 -0.00320736 1 C C5 1 -0.02019051 0.18719323 0.16260548 1 C C6 1 0.97376272 0.85722135 0.16300263 1 C C7 1 -0.16466855 0.64570761 0.43727215 1 C C8 1 0.63471831 0.67429946 0.85960970 1 C C9 1 0.76246893 0.80774447 0.59288854 1

C-107771-927-57

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.45665000 _cell_length_b 3.66650000 _cell_length_c 6.91112000 _cell_angle_alpha 67.54970000 _cell_angle_beta 110.85037000 _cell_angle_gamma 109.61051000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 52.30809487 _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 0.72544466 0.98674631 0.68745540 1 C C1 1 0.26381156 0.23565192 0.60072688 1 C C2 1 -0.03483492 0.97060765 0.93429388 1 C C3 1 0.55063897 0.53690307 0.73814616 1 C C4 1 0.12453775 0.43042345 0.36433140 1 C C5 1 0.56636412 0.52685375 0.25822695 1 C C6 1 0.42886576 0.72268079 0.02140592 1 C C7 1 1.13812131 0.42024115 0.88380200 1

C-34602-3867-39

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48759000 _cell_length_b 4.30486000 _cell_length_c 4.97293000 _cell_angle_alpha 125.28606000 _cell_angle_beta 90.00461000 _cell_angle_gamma 89.99900000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 43.46987133 _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 0.41969197 0.07163537 0.45364681 1 C C1 1 0.42000247 0.82176206 0.07864289 1 C C2 1 0.92015630 0.32170753 0.07853546 1 C C3 1 -0.08002911 0.57176516 -0.04640750 1 C C4 1 0.91971953 0.32163010 0.57859530 1 C C5 1 0.41944603 0.82157720 0.57858935 1 C C6 1 0.42012492 0.07171546 0.95358895 1 C C7 1 0.91941661 0.57157871 0.45353845 1

C-184037-2665-47

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48275000 _cell_length_b 3.84909000 _cell_length_c 5.91159000 _cell_angle_alpha 130.60726000 _cell_angle_beta 114.84645000 _cell_angle_gamma 89.98854000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 35.72576116 _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 0.67177827 0.79739014 0.85763660 1 C C1 1 0.66815393 -0.00115893 0.35405017 1 C C2 1 0.40475776 0.23518389 0.59076369 1 C C3 1 0.66761817 0.58888646 0.35366504 1 C C4 1 0.40434446 0.82515760 0.59047393 1 C C5 1 0.40081721 1.02673635 1.08685397 1

C-40102-7970-7

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48689000 _cell_length_b 3.51824000 _cell_length_c 5.56076000 _cell_angle_alpha 108.48148000 _cell_angle_beta 132.11990000 _cell_angle_gamma 89.97912000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 32.63246399 _cell_formula_units_Z 6 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C C0 1 1.09503171 0.58300499 0.91708476 1 C C1 1 0.09506708 0.24969864 0.25042032 1 C C2 1 0.59496719 -0.00039492 0.25039879 1 C C3 1 0.59500256 0.66629874 0.58373435 1 C C4 1 0.59493879 0.33291440 0.91706610 1 C C5 1 0.09509548 0.91638932 0.58375301 1

C-72734-9855-43

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.84734000 _cell_length_b 4.94560000 _cell_length_c 6.06634000 _cell_angle_alpha 64.85269000 _cell_angle_beta 74.43769000 _cell_angle_gamma 71.44312000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 72.42141483 _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 -0.09823178 0.46731411 0.54458021 1 C C1 1 0.56062661 0.42048240 0.93595328 1 C C2 1 0.51103741 1.07445053 0.32642859 1 C C3 1 0.35101762 0.39034191 0.17882550 1 C C4 1 0.58687490 0.63374356 0.69377850 1 C C5 1 0.38110792 0.94774447 0.58145752 1 C C6 1 0.85512391 0.12151634 0.93550539 1 C C7 1 0.82723631 0.90812093 0.17742898 1 C C8 1 0.06448576 0.15162578 0.69233899 1 C C9 1 0.03188864 0.59412046 0.28942484 1

C-113036-345-55

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.45769000 _cell_length_b 4.87195000 _cell_length_c 6.52281000 _cell_angle_alpha 75.80796000 _cell_angle_beta 67.84293000 _cell_angle_gamma 90.02739000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 69.75042362 _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 0.92070019 0.51565518 0.17558216 1 C C1 1 0.17598203 0.63030282 0.92276220 1 C C2 1 0.01863026 -0.05691286 0.57867439 1 C C3 1 0.51355156 0.38294613 0.58380454 1 C C4 1 0.58628987 0.12657491 0.51100045 1 C C5 1 0.67141029 0.12576337 0.92658137 1 C C6 1 0.26563698 0.32832909 0.83279696 1 C C7 1 0.84222060 0.21135684 0.25443542 1 C C8 1 0.76404421 0.82078879 0.83458303 1 C C9 1 0.41028294 0.07234599 0.18549527 1 C C10 1 0.21317945 0.80323179 0.38151458 1 C C11 1 0.71428983 0.63164784 0.38020492 1

C-130514-1931-34

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.46863000 _cell_length_b 5.00388000 _cell_length_c 8.77050000 _cell_angle_alpha 69.33328000 _cell_angle_beta 65.02786000 _cell_angle_gamma 60.38692000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C14 _cell_volume 83.93938275 _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 0.03971950 0.66444565 0.84031552 1 C C1 1 0.72223386 0.25170561 0.32414772 1 C C2 1 0.92749164 0.73626952 0.19750564 1 C C3 1 0.75958261 0.07425701 0.08493279 1 C C4 1 -0.16234285 0.20549590 0.61246281 1 C C5 1 -0.00968530 0.14224684 0.88694603 1 C C6 1 0.62930264 0.54566604 0.18997917 1 C C7 1 0.69182438 0.50506090 0.84552756 1 C C8 1 0.21281241 0.12428229 0.41556701 1 C C9 1 0.73631026 0.01606234 0.80702416 1 C C10 1 0.56894584 0.78947157 0.40068563 1 C C11 1 0.02598985 0.22257659 0.14175684 1 C C12 1 1.08651969 0.65467368 0.47919200 1 C C13 1 0.17757197 0.39387406 0.59342711 1

C-102860-4456-31

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.50659000 _cell_length_b 4.46923000 _cell_length_c 6.77986000 _cell_angle_alpha 111.43648000 _cell_angle_beta 88.71141000 _cell_angle_gamma 90.69341000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 70.67899417 _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 0.14671489 0.19660970 0.40301258 1 C C1 1 0.28408266 0.40092411 0.64103005 1 C C2 1 0.79006456 0.32490728 0.74712950 1 C C3 1 -0.14050414 0.02781685 -0.02190412 1 C C4 1 0.74083467 0.83582948 0.08663742 1 C C5 1 0.85646925 -0.04043849 0.74628313 1 C C6 1 0.63566662 -0.02398629 0.32584376 1 C C7 1 0.51951305 0.68741735 0.40331663 1 C C8 1 0.92809327 0.34188657 0.09386467 1 C C9 1 0.03394484 0.47263346 0.31908700 1 C C10 1 0.79029650 0.51717941 0.97928437 1 C C11 1 0.37688011 0.76446066 0.64085660 1

C-134193-3339-5

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48826000 _cell_length_b 4.30439000 _cell_length_c 5.55994000 _cell_angle_alpha 121.08080000 _cell_angle_beta 116.60160000 _cell_angle_gamma 89.99678000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 43.47535769 _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 0.35381763 -0.00898976 0.41370485 1 C C1 1 0.35377468 0.49115738 0.91370090 1 C C2 1 0.85399696 0.49101018 0.41370798 1 C C3 1 0.22799213 0.74102916 0.78853305 1 C C4 1 0.22839289 0.24088060 0.28854238 1 C C5 1 0.72817146 0.24102910 0.78853618 1 C C6 1 0.72821441 0.74088196 0.28854013 1 C C7 1 0.85359620 0.99115874 0.91369865 1

C-90837-7402-21

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47734000 _cell_length_b 5.54499000 _cell_length_c 6.71762000 _cell_angle_alpha 60.65594000 _cell_angle_beta 89.99822000 _cell_angle_gamma 63.45414000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 69.06310345 _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 0.38410210 -0.01268814 0.56472021 1 C C1 1 0.40648327 0.46428475 0.39966004 1 C C2 1 1.20560901 0.16573208 0.30564676 1 C C3 1 0.18328773 0.68855311 0.47075227 1 C C4 1 -0.35623656 0.72695381 -0.00913472 1 C C5 1 0.92535032 0.94577483 0.89592350 1 C C6 1 0.71058124 0.66134292 0.61338367 1 C C7 1 -0.12111054 0.49159987 0.25699856 1 C C8 1 0.81746114 1.05377373 0.24678415 1 C C9 1 0.77236989 0.09931932 0.62359369 1 C C10 1 0.66516938 0.20684327 0.97447809 1 C C11 1 -0.05375068 0.42599705 0.87949279 1

C-13917-4320-13

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.46757000 _cell_length_b 3.37200000 _cell_length_c 6.14423000 _cell_angle_alpha 121.87253000 _cell_angle_beta 78.47556000 _cell_angle_gamma 111.39821000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 40.42133069 _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 0.20538880 0.49133727 0.64045092 1 C C1 1 0.57569737 0.83892083 0.24138625 1 C C2 1 0.05004602 0.66300243 0.11777998 1 C C3 1 0.42777006 1.01250998 0.71860007 1 C C4 1 1.01444047 0.31132896 0.84349132 1 C C5 1 0.61835107 0.19246973 0.51548397 1

C-157674-4910-38

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.54872000 _cell_length_b 4.55293000 _cell_length_c 3.39631000 _cell_angle_alpha 68.08692000 _cell_angle_beta 68.10515000 _cell_angle_gamma 99.99797000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 56.41057716 _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 0.60706533 0.46056062 0.19359496 1 C C1 1 0.45506067 0.61202979 0.84593274 1 C C2 1 0.03363724 0.74208131 0.41564489 1 C C3 1 0.16337226 0.32020727 0.98536102 1 C C4 1 0.73673133 0.03871083 -0.08441984 1 C C5 1 0.88531939 0.39059506 0.88272966 1 C C6 1 0.04870982 0.05378140 0.50212050 1 C C7 1 0.38537289 0.89047105 -0.05208180 1 C C8 1 0.72218141 0.72736928 0.32879578 1 C C9 1 0.31539226 0.16883408 0.63732390 1

C-47620-4862-4

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.45623000 _cell_length_b 3.66394000 _cell_length_c 6.44302000 _cell_angle_alpha 97.14805000 _cell_angle_beta 79.00096000 _cell_angle_gamma 70.39240000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 52.49278688 _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 0.61841870 0.70456868 0.01253389 1 C C1 1 0.04352546 0.22575208 0.63920362 1 C C2 1 0.22072297 0.82201874 0.68823899 1 C C3 1 0.76096853 0.65550851 0.77520186 1 C C4 1 0.62735539 0.20603979 0.49285527 1 C C5 1 0.91038826 0.77607815 0.35694409 1 C C6 1 1.05204167 -0.27070729 0.11968595 1 C C7 1 0.45013592 0.60998494 0.44434592 1

C-177228-7508-50

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.30391000 _cell_length_b 3.30080000 _cell_length_c 4.82662000 _cell_angle_alpha 77.38414000 _cell_angle_beta 102.60693000 _cell_angle_gamma 100.17781000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 49.66541065 _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 0.42912436 0.56064194 0.53341270 1 C C1 1 0.06682171 0.19836642 0.53339331 1 C C2 1 0.74617965 0.24294372 0.70767297 1 C C3 1 0.38423918 0.88130619 0.70768301 1 C C4 1 0.52248866 0.77838920 0.24851089 1 C C5 1 0.96460952 0.33616030 0.99263710 1 C C6 1 0.29077920 0.66240018 -0.00734916 1 C C7 1 0.84853813 0.10469964 0.24853429 1

C-184078-4879-17

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.32980000 _cell_length_b 4.31954000 _cell_length_c 4.89181000 _cell_angle_alpha 114.93473000 _cell_angle_beta 103.69607000 _cell_angle_gamma 88.49185000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 61.77128671 _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 0.12001847 -0.04777928 0.28368455 1 C C1 1 0.77462884 0.19257054 0.75322182 1 C C2 1 0.26503525 0.69382453 0.42062535 1 C C3 1 0.47797209 1.08176468 0.21781364 1 C C4 1 0.60939110 0.45370813 -0.04914718 1 C C5 1 0.67919089 0.83662187 0.70081392 1 C C6 1 0.90660797 0.56454910 0.48677725 1 C C7 1 0.88323732 0.21911467 0.49327088 1 C C8 1 0.70576705 0.81003719 1.00369136 1 C C9 1 0.50268283 0.42758418 0.21162191 1

C-130526-2423-37

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47642000 _cell_length_b 4.25658000 _cell_length_c 5.94393000 _cell_angle_alpha 69.02484000 _cell_angle_beta 77.96583000 _cell_angle_gamma 89.99869000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 57.02662700 _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 0.41866227 0.16823226 0.99343104 1 C C1 1 0.27662045 0.02439388 0.27880309 1 C C2 1 0.61049497 0.16420887 0.61597056 1 C C3 1 0.11039700 0.37971448 0.61591117 1 C C4 1 0.47912177 0.90154056 -0.12736331 1 C C5 1 0.73547411 0.15809147 0.35938746 1 C C6 1 1.23931801 0.64658910 0.35011720 1 C C7 1 -0.06037488 0.68749954 0.95312684 1 C C8 1 -0.20474130 0.54604291 0.23846452 1 C C9 1 0.97377959 0.38059734 0.88211653 1

C-126143-7642-35

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.46452000 _cell_length_b 3.38676000 _cell_length_c 5.82178000 _cell_angle_alpha 100.87511000 _cell_angle_beta 115.05356000 _cell_angle_gamma 68.65890000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 40.96797811 _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 0.75696241 0.48977306 0.93288522 1 C C1 1 0.90840347 0.03905373 0.85982026 1 C C2 1 0.37509075 0.85539524 0.73437717 1 C C3 1 1.13427451 0.78623174 0.45904145 1 C C4 1 0.52843197 -0.25255177 0.33338323 1 C C5 1 0.28915298 0.67519550 0.05818397 1

C-107736-3593-27

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43128000 _cell_length_b 4.20584000 _cell_length_c 5.86533000 _cell_angle_alpha 73.67423000 _cell_angle_beta 86.13800000 _cell_angle_gamma 90.08882000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 57.41421377 _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 0.38786615 0.27672947 0.12261897 1 C C1 1 0.81577433 0.94043718 0.62341152 1 C C2 1 0.31598854 0.77394514 0.62172703 1 C C3 1 0.81615787 0.27385246 0.62194065 1 C C4 1 0.88765194 0.44322151 0.12430346 1 C C5 1 0.31600906 0.44053504 0.62315468 1 C C6 1 0.88763142 0.77663161 1.12287581 1 C C7 1 0.38748261 -0.05668581 1.12408984 1

C-142803-3273-43

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48915000 _cell_length_b 5.19492000 _cell_length_c 5.97119000 _cell_angle_alpha 78.31640000 _cell_angle_beta 65.31194000 _cell_angle_gamma 90.00619000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 68.38994603 _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 0.01787235 0.27957436 0.40852948 1 C C1 1 0.68373793 -0.00431407 0.24343539 1 C C2 1 0.03719887 0.00852460 0.38958942 1 C C3 1 0.82202624 0.76898171 0.60146415 1 C C4 1 0.70250086 0.72487139 0.22427201 1 C C5 1 1.37507068 0.32687775 0.55078629 1 C C6 1 0.59899075 0.90478772 0.82747402 1 C C7 1 0.12055101 0.09908549 0.80538957 1 C C8 1 0.32665726 0.38128214 0.09834716 1 C C9 1 0.34492444 0.67738328 0.08209300 1 C C10 1 0.89311184 0.23509382 0.03174622 1 C C11 1 0.38832207 0.62256742 0.53507590 1

C-28252-6084-19

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.27328000 _cell_length_b 4.23553000 _cell_length_c 4.24544000 _cell_angle_alpha 59.92905000 _cell_angle_beta 49.60006000 _cell_angle_gamma 55.99595000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 36.25189951 _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 -0.05374941 0.72815952 0.94993434 1 C C1 1 1.11531162 0.34665607 0.21741091 1 C C2 1 0.28384098 0.96503743 0.16272068 1 C C3 1 0.11486046 0.34662407 0.53418678 1 C C4 1 0.94633110 0.72824271 0.58887701 1 C C5 1 0.28392149 -0.03487938 0.80166334 1

C-92134-5968-8

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43207000 _cell_length_b 4.01109000 _cell_length_c 4.63245000 _cell_angle_alpha 95.75066000 _cell_angle_beta 74.25845000 _cell_angle_gamma 89.64240000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 43.25058167 _cell_formula_units_Z 6 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C C0 1 1.07923016 -0.02288810 0.03485687 1 C C1 1 0.52520218 -0.13516767 0.14542503 1 C C2 1 0.41348928 0.64150757 0.36656572 1 C C3 1 0.85934313 0.52929787 0.47733534 1 C C4 1 0.74578534 0.31118584 0.70195511 1 C C5 1 0.19197330 0.19797150 0.81213073 1

C-41300-4225-29

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.51245000 _cell_length_b 4.11017000 _cell_length_c 4.18981000 _cell_angle_alpha 60.60161000 _cell_angle_beta 72.39106000 _cell_angle_gamma 89.97952000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 35.35234135 _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 0.63896476 0.42860692 0.63136268 1 C C1 1 0.44920328 0.08425383 0.01935634 1 C C2 1 0.83531641 0.47268130 0.24308211 1 C C3 1 0.63928949 0.75953726 0.63112447 1 C C4 1 0.83548444 0.10393050 0.24264500 1 C C5 1 0.44943373 0.71579139 0.01896220 1

C-56514-5809-24

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47502000 _cell_length_b 4.88695000 _cell_length_c 6.92761000 _cell_angle_alpha 90.07317000 _cell_angle_beta 79.70225000 _cell_angle_gamma 59.55974000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 70.65999052 _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 0.05878791 0.18470012 0.74757892 1 C C1 1 0.08497157 0.30997076 0.44292475 1 C C2 1 0.09148642 0.66712802 0.71823100 1 C C3 1 -0.20829286 0.74353783 0.16387385 1 C C4 1 0.07367598 0.93090033 0.22489570 1 C C5 1 0.77636331 1.00590291 0.67053613 1 C C6 1 0.80091760 0.09230163 0.44563523 1 C C7 1 0.06366120 0.58108572 0.94333021 1 C C8 1 -0.21296808 0.25584345 0.14757943 1 C C9 1 0.78070380 0.36322111 -0.05385328 1 C C10 1 1.07692876 0.41871738 0.24176310 1 C C11 1 0.80819580 0.48833214 0.64146585 1

C-177226-1356-47

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.18416000 _cell_length_b 4.40042000 _cell_length_c 4.88296000 _cell_angle_alpha 96.94492000 _cell_angle_beta 89.66262000 _cell_angle_gamma 94.91457000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C16 _cell_volume 88.91669352 _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 0.16506343 0.73470196 0.93865336 1 C C1 1 0.82320734 0.59375648 0.89964958 1 C C2 1 0.18728952 0.25712251 0.69034022 1 C C3 1 0.30749604 0.61098153 0.68505797 1 C C4 1 0.80234400 0.78384940 0.43863504 1 C C5 1 0.64441750 1.07309567 0.90439699 1 C C6 1 0.67009003 0.56115776 1.18522861 1 C C7 1 0.17308542 0.76425437 0.43795658 1 C C8 1 0.29910363 0.58261019 0.18594826 1 C C9 1 0.67737126 0.11275499 0.43594203 1 C C10 1 0.64848264 0.75269561 0.72436597 1 C C11 1 0.79276899 0.23185343 0.18729995 1 C C12 1 0.82506944 0.27250602 0.71866457 1 C C13 1 0.28186357 1.08964065 0.93316966 1 C C14 1 0.30509866 0.09502188 0.43436751 1 C C15 1 0.16670162 0.25187945 0.18953410 1

C-130522-136-20

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.46300000 _cell_length_b 4.43492000 _cell_length_c 4.80917000 _cell_angle_alpha 86.86399000 _cell_angle_beta 94.06494000 _cell_angle_gamma 92.40880000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 73.50972644 _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 0.45776959 0.50677171 0.01590974 1 C C1 1 0.07580584 0.13038673 0.16895843 1 C C2 1 0.82577264 -0.12783180 0.66926649 1 C C3 1 0.83837116 0.88328492 0.16995008 1 C C4 1 0.45774190 0.50575050 0.32209111 1 C C5 1 0.70100762 0.74704607 0.41592809 1 C C6 1 0.70065802 0.74633574 0.92447217 1 C C7 1 0.08402802 0.14179341 0.66934852 1 C C8 1 1.21112343 0.26758623 0.41429042 1 C C9 1 0.21041420 0.26675699 0.92248013 1

C-73661-6434-9

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48764000 _cell_length_b 4.30521000 _cell_length_c 4.30414000 _cell_angle_alpha 99.59007000 _cell_angle_beta 90.00698000 _cell_angle_gamma 106.79192000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 43.45737170 _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 0.67918929 0.85003761 0.22274786 1 C C1 1 0.42981020 0.35010075 0.47264922 1 C C2 1 -0.13294889 0.22489148 0.28482238 1 C C3 1 1.17949554 0.85014857 0.72273708 1 C C4 1 0.11654127 0.72492072 0.03490626 1 C C5 1 0.61683186 0.72493790 0.53494080 1 C C6 1 0.36695425 0.22495230 0.78479450 1 C C7 1 0.92955238 0.35008248 -0.02737840 1

C-92105-6529-4

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.50850000 _cell_length_b 5.24762000 _cell_length_c 6.50552000 _cell_angle_alpha 101.46418000 _cell_angle_beta 90.25024000 _cell_angle_gamma 90.06799000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C14 _cell_volume 83.92691539 _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 0.53773314 0.02842064 0.67667283 1 C C1 1 0.53707562 0.24633487 0.56173976 1 C C2 1 0.53983371 0.42798306 0.23570157 1 C C3 1 0.54084749 0.46023616 0.00944151 1 C C4 1 0.03767600 0.66054591 0.67096483 1 C C5 1 0.53666768 0.75314884 0.57665292 1 C C6 1 1.03810228 0.38775131 0.66220060 1 C C7 1 0.53767757 0.69340991 0.35046450 1 C C8 1 0.03964066 0.82093561 0.89776647 1 C C9 1 0.54076636 0.76311513 1.01178357 1 C C10 1 0.54005434 0.90351741 0.23680277 1 C C11 1 0.53830753 1.18638778 0.32369604 1 C C12 1 1.03964263 0.34598992 0.89410215 1 C C13 1 0.03932219 0.06390186 0.81693758 1

C-172921-6657-34

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.35486000 _cell_length_b 3.45713000 _cell_length_c 5.36893000 _cell_angle_alpha 98.05145000 _cell_angle_beta 98.73882000 _cell_angle_gamma 90.82668000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 60.89971036 _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 0.31233176 0.34383023 0.81364757 1 C C1 1 0.21528323 -0.08466069 0.11961144 1 C C2 1 0.87971116 0.21956423 0.11641607 1 C C3 1 0.45066409 0.96157517 0.39244292 1 C C4 1 0.63253450 0.65434112 0.80643763 1 C C5 1 1.01343203 0.53685385 0.97264077 1 C C6 1 0.79653482 0.28107388 0.38911620 1 C C7 1 0.20919552 0.27456195 0.52998969 1 C C8 1 0.50642502 1.02853534 -0.05127711 1 C C9 1 0.53906608 0.59856422 0.50768512 1

C-193909-3159-42

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.50983000 _cell_length_b 5.30455000 _cell_length_c 4.97865000 _cell_angle_alpha 84.46794000 _cell_angle_beta 90.06855000 _cell_angle_gamma 61.76474000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 58.04162153 _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 0.94603596 0.06024643 0.20113188 1 C C1 1 0.49818116 1.00804105 0.03926290 1 C C2 1 0.77541208 0.73222810 -0.09693533 1 C C3 1 0.45608276 0.55112722 0.94540704 1 C C4 1 0.47386502 0.52900083 0.44145940 1 C C5 1 0.60074572 0.90412215 0.62173428 1 C C6 1 0.64316035 0.36044807 0.71670807 1 C C7 1 0.62207673 0.38321105 0.22090187 1 C C8 1 0.15205708 -0.14833388 0.45993718 1 C C9 1 0.32446014 0.17913158 0.75862162 1

C-136255-5449-3

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.46825000 _cell_length_b 3.34794000 _cell_length_c 5.97091000 _cell_angle_alpha 59.87827000 _cell_angle_beta 78.93947000 _cell_angle_gamma 69.23078000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 39.89872822 _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 -0.04508347 0.97526828 0.95049078 1 C C1 1 1.37145523 0.26728467 0.82610663 1 C C2 1 0.79923922 0.80411568 0.43070210 1 C C3 1 0.17649146 0.45591268 0.03302297 1 C C4 1 0.75984882 0.16242292 0.15783638 1 C C5 1 0.32886794 0.62199427 0.55183933 1

C-80157-890-55

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47570000 _cell_length_b 3.69356000 _cell_length_c 6.45170000 _cell_angle_alpha 68.27432000 _cell_angle_beta 78.93006000 _cell_angle_gamma 89.95309000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 53.62500569 _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 0.20170634 0.25660096 0.84487741 1 C C1 1 0.86175747 0.14257551 0.52615536 1 C C2 1 0.86224596 0.73665762 0.52468366 1 C C3 1 0.52534515 0.14790925 0.19735237 1 C C4 1 0.76929989 0.31994971 0.71042542 1 C C5 1 0.43419996 0.32889624 0.38100686 1 C C6 1 1.09215645 0.20746106 0.06334410 1 C C7 1 0.43301117 0.73487616 0.38339383 1

C-53812-2634-53

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47917000 _cell_length_b 4.83149000 _cell_length_c 4.88586000 _cell_angle_alpha 44.59889000 _cell_angle_beta 59.69465000 _cell_angle_gamma 75.32955000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 34.92923158 _cell_formula_units_Z 6 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C C0 1 1.03699866 0.74837725 0.19887976 1 C C1 1 0.07824555 0.83611680 0.61527850 1 C C2 1 0.32777499 0.59134770 0.48672867 1 C C3 1 0.36957100 0.67944660 0.90292067 1 C C4 1 1.05351728 0.19400274 -0.04010349 1 C C5 1 0.35351442 0.23377181 0.14218918 1

C-152571-7702-47

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.60651000 _cell_length_b 4.19858000 _cell_length_c 6.45549000 _cell_angle_alpha 109.35611000 _cell_angle_beta 113.79982000 _cell_angle_gamma 80.35887000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 60.93868917 _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 -0.02973296 0.23086898 0.58305821 1 C C1 1 -0.11070376 0.43486961 0.97384109 1 C C2 1 0.75930394 0.64341004 0.35115289 1 C C3 1 0.81230059 -0.02972812 0.35385182 1 C C4 1 0.73466615 0.03962062 0.14520985 1 C C5 1 0.68355833 0.17907083 0.73160383 1 C C6 1 0.59862415 0.38277317 0.12113173 1 C C7 1 0.83367957 0.57334505 0.55883614 1 C C8 1 0.78673978 0.77833063 -0.04634760 1 C C9 1 0.78252231 0.83504110 0.75061264 1

C-170331-6356-42

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43751000 _cell_length_b 6.52578000 _cell_length_c 4.23373000 _cell_angle_alpha 84.29046000 _cell_angle_beta 90.00477000 _cell_angle_gamma 100.76603000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 65.81908749 _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 0.46893727 0.74878186 0.80771447 1 C C1 1 0.13089553 0.07433243 0.85358439 1 C C2 1 0.50717190 0.81432522 0.46036939 1 C C3 1 0.30366275 0.43791028 0.21008974 1 C C4 1 0.01764092 0.84372713 -0.05264598 1 C C5 1 1.01297691 0.82737425 0.30099257 1 C C6 1 0.79363141 0.40789046 0.72282265 1 C C7 1 0.79758023 0.42426122 0.36929102 1 C C8 1 0.34148017 0.50289385 -0.13758127 1 C C9 1 0.68196231 0.17704112 0.81552863 1

C-152605-7685-34

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48122000 _cell_length_b 3.68788000 _cell_length_c 4.22116000 _cell_angle_alpha 74.93600000 _cell_angle_beta 89.92652000 _cell_angle_gamma 70.34112000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 34.96614278 _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 0.12935899 0.36493367 0.42817021 1 C C1 1 0.70804536 1.20786852 0.29766731 1 C C2 1 0.90476936 -0.18887032 0.22126553 1 C C3 1 0.58507725 0.45499709 -0.07661326 1 C C4 1 0.16332276 0.29830477 0.79267996 1 C C5 1 0.38466818 0.85213368 0.99934145 1

C-193911-8410-11

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.63979000 _cell_length_b 4.20337000 _cell_length_c 5.61344000 _cell_angle_alpha 56.67810000 _cell_angle_beta 58.85778000 _cell_angle_gamma 59.13706000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 42.20308965 _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 0.18919630 0.63355194 0.16124819 1 C C1 1 0.97265317 0.03735820 -0.02994883 1 C C2 1 0.12896075 0.19170164 0.66004490 1 C C3 1 0.53084438 0.97887352 0.46934047 1 C C4 1 0.57270297 0.25032910 0.16052666 1 C C5 1 0.91492022 0.59555609 0.46862641 1

C-80205-231-29

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48311000 _cell_length_b 4.48109000 _cell_length_c 6.28488000 _cell_angle_alpha 80.38775000 _cell_angle_beta 78.62701000 _cell_angle_gamma 89.98460000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 67.55780029 _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 0.11147715 0.45118869 0.70810795 1 C C1 1 0.11527302 1.09322042 0.70064509 1 C C2 1 0.99822539 0.90292391 0.93185755 1 C C3 1 0.99711865 0.52895543 0.93418204 1 C C4 1 0.43870598 1.00210966 0.05198126 1 C C5 1 0.76103829 0.35769593 0.40624206 1 C C6 1 0.67596869 0.54790693 0.57820174 1 C C7 1 0.44008146 0.37624104 0.04964655 1 C C8 1 0.32509542 0.45376820 0.27596062 1 C C9 1 0.31958264 0.81264762 0.28406663 1 C C10 1 0.68587899 0.07046259 0.55919222 1 C C11 1 -0.25015578 0.83509616 0.42518550 1

C-130546-1595-22

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.42927000 _cell_length_b 3.58360000 _cell_length_c 6.06456000 _cell_angle_alpha 85.65010000 _cell_angle_beta 109.41316000 _cell_angle_gamma 116.92660000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 44.21998766 _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 0.74742945 0.90420499 0.30053526 1 C C1 1 1.08035832 0.12653618 0.52236957 1 C C2 1 0.08035832 -0.20679716 0.18903624 1 C C3 1 0.08035832 0.45986951 0.85570291 1 C C4 1 0.74742945 0.57087166 0.96720193 1 C C5 1 0.74742945 0.23753832 0.63386859 1

C-28220-4725-17

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.44944000 _cell_length_b 5.22495000 _cell_length_c 5.43725000 _cell_angle_alpha 115.12144000 _cell_angle_beta 89.97033000 _cell_angle_gamma 90.02377000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 63.00477506 _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 1.00518279 0.33584832 0.31778252 1 C C1 1 0.50568874 0.31107293 -0.09312255 1 C C2 1 1.00604093 0.54625555 0.63162235 1 C C3 1 0.50587338 0.40239253 0.67435150 1 C C4 1 1.00440914 0.74026951 0.19680259 1 C C5 1 0.50496037 0.19094925 0.35894506 1 C C6 1 0.50438209 0.88196500 0.24769322 1 C C7 1 1.00655066 -0.14412510 0.74148298 1 C C8 1 1.00531631 0.42638224 0.08465473 1 C C9 1 0.50643650 -0.00252564 0.79402560 1

C-72750-6436-15

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48150000 _cell_length_b 3.68797000 _cell_length_c 4.21906000 _cell_angle_alpha 75.02513000 _cell_angle_beta 89.91534000 _cell_angle_gamma 70.36626000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 34.97674715 _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 0.56704994 0.37298658 0.68816640 1 C C1 1 0.02623932 0.46199067 0.18377363 1 C C2 1 0.60487511 0.30472711 0.05332490 1 C C3 1 0.14540221 0.21625215 0.55751552 1 C C4 1 0.34677585 0.81855428 0.48164546 1 C C5 1 0.82639097 0.85935852 0.25964390 1

C-53840-4050-34

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.04708000 _cell_length_b 4.21047000 _cell_length_c 4.84870000 _cell_angle_alpha 52.72322000 _cell_angle_beta 59.13314000 _cell_angle_gamma 74.09278000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 42.42712515 _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 0.79866223 0.29463467 0.06701322 1 C C1 1 0.46791035 0.29271256 0.40173702 1 C C2 1 0.13454428 0.62603011 0.73509467 1 C C3 1 0.80125644 0.95935600 0.06840188 1 C C4 1 0.46533062 0.62797503 0.40035281 1 C C5 1 1.13203938 0.96130182 0.73367470 1

C-172971-7940-50

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.55977000 _cell_length_b 2.47830000 _cell_length_c 5.73383000 _cell_angle_alpha 102.43272000 _cell_angle_beta 90.27156000 _cell_angle_gamma 89.97734000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 35.52130600 _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 0.79713486 0.31862967 0.38519032 1 C C1 1 0.79520332 0.74184382 0.23066276 1 C C2 1 0.29376575 0.66394762 0.07025646 1 C C3 1 0.29950034 0.97117303 0.69026108 1 C C4 1 0.29946024 0.39855546 0.54608408 1 C C5 1 0.29454799 0.09183230 0.92525170 1

C-134195-9130-30

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.49394000 _cell_length_b 3.42022000 _cell_length_c 7.19723000 _cell_angle_alpha 61.88068000 _cell_angle_beta 80.03367000 _cell_angle_gamma 68.63469000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 50.42388707 _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 0.78402318 0.31494824 0.30912766 1 C C1 1 0.00675329 0.36729956 0.80956264 1 C C2 1 0.78387518 -0.13095172 0.75410174 1 C C3 1 0.59480025 0.85410420 0.14872805 1 C C4 1 0.59357281 1.08884654 0.91479189 1 C C5 1 1.00785965 0.92214206 0.25450089 1 C C6 1 0.19728727 0.38312058 0.41470593 1 C C7 1 0.19753458 0.14770913 0.64870480 1

C-136389-4558-18

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.46610000 _cell_length_b 6.89439000 _cell_length_c 7.79108000 _cell_angle_alpha 69.03825000 _cell_angle_beta 92.63447000 _cell_angle_gamma 88.16507000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C22 _cell_volume 123.40165002 _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 0.09610085 0.92980483 0.27364731 1 C C1 1 0.59290547 0.55483705 0.25505400 1 C C2 1 0.49227131 0.39504380 0.74943685 1 C C3 1 0.30326191 0.92599254 0.77203868 1 C C4 1 1.05856456 0.37145496 0.09287750 1 C C5 1 0.97719696 0.52814951 0.75841555 1 C C6 1 0.54107356 0.59498626 0.42630479 1 C C7 1 0.80530560 0.93295458 0.64803547 1 C C8 1 0.04033725 0.72511357 0.43374055 1 C C9 1 1.23257013 0.25372580 0.44895187 1 C C10 1 0.61499326 0.05588753 0.27859693 1 C C11 1 0.73001510 0.11856911 0.45918527 1 C C12 1 0.58089173 0.18933027 0.91276883 1 C C13 1 0.46512699 0.70624654 -0.07400436 1 C C14 1 -0.43329146 0.75318227 0.09671181 1 C C15 1 1.11459242 0.05986474 0.91317202 1 C C16 1 0.07709781 0.87897036 0.09698757 1 C C17 1 0.94732817 0.73680906 0.61217761 1 C C18 1 0.57571795 0.24477462 0.09327925 1 C C19 1 0.44757794 0.38530339 0.56424786 1 C C20 1 0.11602336 0.42783027 0.26075762 1 C C21 1 0.98718742 0.57546564 0.92901083 1

C-90806-1928-33

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.44874000 _cell_length_b 4.87195000 _cell_length_c 6.07299000 _cell_angle_alpha 98.65912000 _cell_angle_beta 107.60795000 _cell_angle_gamma 95.44777000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 67.50704488 _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 0.82603521 0.72305303 0.55856328 1 C C1 1 0.54989757 0.55541669 0.89158955 1 C C2 1 0.72947622 0.44197543 0.39586963 1 C C3 1 -0.11449097 0.08071255 0.10808199 1 C C4 1 0.60713865 0.04859955 0.85701773 1 C C5 1 1.11881067 0.39596598 0.23597982 1 C C6 1 0.83471115 0.23571343 0.56356269 1 C C7 1 0.16135490 0.60155216 1.05203106 1 C C8 1 0.67739696 0.94880817 0.43100753 1 C C9 1 0.44804246 0.76174139 0.72399193 1 C C10 1 0.45590005 0.27427049 0.72893392 1 C C11 1 0.39370254 0.91629573 0.18064127 1

C-9632-1856-18

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43279000 _cell_length_b 4.85758000 _cell_length_c 5.78231000 _cell_angle_alpha 79.39642000 _cell_angle_beta 89.04797000 _cell_angle_gamma 59.80680000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 57.82109251 _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 0.24373716 0.31713102 0.26634007 1 C C1 1 0.90994769 0.65026909 0.26554252 1 C C2 1 0.38514566 0.66194100 0.76160752 1 C C3 1 -0.09005629 1.15026295 0.26555689 1 C C4 1 0.71907478 0.32872666 0.76236764 1 C C5 1 0.38519332 0.16189737 0.76157841 1 C C6 1 0.24371220 0.81716342 0.26634355 1 C C7 1 0.71901987 0.82878088 0.76233310 1

C-72748-2386-4

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47537000 _cell_length_b 4.91708000 _cell_length_c 4.47006000 _cell_angle_alpha 53.59425000 _cell_angle_beta 56.39796000 _cell_angle_gamma 59.78195000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 35.20976148 _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 0.64335018 0.15780257 0.49714224 1 C C1 1 0.20829916 0.43593598 0.65399690 1 C C2 1 0.75501604 0.93523467 0.10813961 1 C C3 1 0.59831767 0.65711973 0.54295401 1 C C4 1 0.05160078 0.15782104 0.08881130 1 C C5 1 0.16326664 0.93525314 0.69980867 1

C-136239-2356-48

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43118000 _cell_length_b 4.36372000 _cell_length_c 4.40111000 _cell_angle_alpha 94.06419000 _cell_angle_beta 88.01675000 _cell_angle_gamma 71.63628000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 44.12215241 _cell_formula_units_Z 6 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C C0 1 1.17221675 0.10518015 0.33617663 1 C C1 1 0.28368746 0.88312273 0.55782781 1 C C2 1 0.50584761 0.43824201 0.00252844 1 C C3 1 0.95052352 0.54967524 -0.10902406 1 C C4 1 0.61687015 0.21653742 0.22452132 1 C C5 1 -0.16096409 0.77171515 0.66935915 1

C-92109-5617-19

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.46500000 _cell_length_b 6.45274000 _cell_length_c 8.20628000 _cell_angle_alpha 123.92868000 _cell_angle_beta 116.85609000 _cell_angle_gamma 78.98215000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C14 _cell_volume 96.29404710 _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 0.52613575 1.01727554 0.10104698 1 C C1 1 0.40285944 0.26211327 0.10235524 1 C C2 1 0.45282472 0.96879594 0.36900004 1 C C3 1 0.33342583 0.48577856 0.79619774 1 C C4 1 0.46316561 0.29093832 0.81894325 1 C C5 1 0.60551566 0.81242393 0.75275869 1 C C6 1 0.83196892 1.01132731 0.30252345 1 C C7 1 0.06130729 0.18632493 0.84959708 1 C C8 1 1.10099461 0.64297331 0.35968113 1 C C9 1 -0.01519440 0.40310067 0.20380207 1 C C10 1 0.78387564 0.61050685 0.80450672 1 C C11 1 0.66343752 0.79464104 0.45185919 1 C C12 1 0.97841858 -0.10408058 0.69638861 1 C C13 1 -0.09175480 0.88809319 0.97987223 1

C-57126-7464-48

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.43469000 _cell_length_b 4.89749000 _cell_length_c 4.85869000 _cell_angle_alpha 113.79177000 _cell_angle_beta 82.40362000 _cell_angle_gamma 115.44362000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 67.44706635 _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 0.49266797 0.21302232 0.91888119 1 C C1 1 0.75717734 0.25468304 0.65409638 1 C C2 1 0.54247835 0.25802312 0.40520158 1 C C3 1 0.13016131 0.93379604 0.27263166 1 C C4 1 0.82298832 0.91772208 0.05778856 1 C C5 1 0.86520648 0.89152256 0.53658437 1 C C6 1 0.79962325 0.22905167 0.13424290 1 C C7 1 0.46099100 0.56016584 0.46464752 1 C C8 1 0.27171044 0.44239269 0.14381023 1 C C9 1 0.35088359 0.70401728 0.04856631 1 C C10 1 1.08002876 0.88862923 0.78590428 1 C C11 1 0.16193799 0.58680763 0.72762592 1

C-13937-9715-11

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48732000 _cell_length_b 2.48761000 _cell_length_c 7.45917000 _cell_angle_alpha 59.97365000 _cell_angle_beta 59.97130000 _cell_angle_gamma 59.97308000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 32.61521855 _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 0.86775382 0.36167507 0.31627060 1 C C1 1 0.61674707 1.11267554 0.56635122 1 C C2 1 0.28430266 0.77822391 0.23302150 1 C C3 1 0.53330219 0.02923066 0.98294088 1 C C4 1 0.20007010 0.69619528 0.64960313 1 C C5 1 -0.05021755 0.44590763 0.89968897 1

C-80172-9169-32

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.65618000 _cell_length_b 3.75561000 _cell_length_c 5.86866000 _cell_angle_alpha 105.82402000 _cell_angle_beta 121.91177000 _cell_angle_gamma 103.09591000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 74.67986937 _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 0.88272747 0.81732672 1.05613102 1 C C1 1 0.72028868 0.07082524 0.14334348 1 C C2 1 0.95131846 0.48994551 0.40052636 1 C C3 1 0.88271163 0.09290014 0.67590509 1 C C4 1 0.34380385 0.48720239 0.23908075 1 C C5 1 0.34427944 0.88030679 0.95787135 1 C C6 1 0.18142994 0.74076513 0.32654713 1 C C7 1 0.53200805 0.43171798 0.78214264 1 C C8 1 0.18141045 0.46500319 0.70656427 1 C C9 1 0.11288393 0.06806191 0.98203018 1 C C10 1 0.53221911 1.12621891 0.60055099 1 C C11 1 0.71978849 0.67740969 0.42480574 1

C-107717-3127-30

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.42908000 _cell_length_b 5.05193000 _cell_length_c 5.27327000 _cell_angle_alpha 71.09821000 _cell_angle_beta 95.66361000 _cell_angle_gamma 84.03724000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 60.28515207 _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 0.26805624 1.01965700 0.37721293 1 C C1 1 -0.23289363 0.27193845 0.62455261 1 C C2 1 0.26422227 0.52792012 0.86946706 1 C C3 1 0.76479508 0.44294779 0.78705353 1 C C4 1 0.76768913 0.93724888 0.29316889 1 C C5 1 0.26512997 0.69300020 1.03789074 1 C C6 1 1.26779706 0.18695890 0.54274807 1 C C7 1 0.76614498 0.77414967 1.12364668 1

C-130528-4330-32

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.45051000 _cell_length_b 4.38580000 _cell_length_c 5.68591000 _cell_angle_alpha 82.44780000 _cell_angle_beta 89.95881000 _cell_angle_gamma 106.20940000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 58.12585545 _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 0.21571532 -0.01801084 0.52525113 1 C C1 1 -0.03530839 0.47895618 0.33898139 1 C C2 1 0.71086681 0.96958291 1.15236741 1 C C3 1 0.88715207 0.32562421 0.12332089 1 C C4 1 1.14565824 0.84032060 0.29091090 1 C C5 1 -0.09167677 0.36889286 0.85747762 1 C C6 1 0.73101009 0.01284079 0.88669558 1 C C7 1 0.47261165 0.49784887 0.71905279 1 C C8 1 0.65352329 0.85876066 0.67203484 1 C C9 1 0.40240907 0.35565346 0.48492605 1

C-92150-2826-46

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.46847000 _cell_length_b 3.36638000 _cell_length_c 5.21342000 _cell_angle_alpha 88.41659000 _cell_angle_beta 89.76535000 _cell_angle_gamma 68.90711000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 40.40360413 _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 -0.20682519 0.72194939 0.06254574 1 C C1 1 0.42200923 0.46713717 0.66382771 1 C C2 1 0.38060170 0.54668399 0.93822091 1 C C3 1 -0.05185766 0.41438198 0.54045296 1 C C4 1 0.98297812 0.33935995 0.26567394 1 C C5 1 0.56982639 0.16430861 0.14132405 1

C-184040-7075-39

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.42747000 _cell_length_b 5.90484000 _cell_length_c 5.45060000 _cell_angle_alpha 111.23970000 _cell_angle_beta 104.28768000 _cell_angle_gamma 65.44629000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 65.80763816 _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 0.24878221 0.30866819 0.30621539 1 C C1 1 0.11375999 0.22525056 0.80912344 1 C C2 1 0.72313051 0.09123633 0.76630342 1 C C3 1 0.94533167 0.80405301 0.64862564 1 C C4 1 0.63817159 0.44272990 0.34824908 1 C C5 1 0.14290485 0.90704730 0.28636533 1 C C6 1 0.50774218 0.03763275 0.27900187 1 C C7 1 0.41818607 0.72964015 0.46587013 1 C C8 1 0.85575550 0.49625176 0.83597525 1 C C9 1 0.21948954 0.62691415 0.82829206 1

C-73661-6434-34

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.50879000 _cell_length_b 4.72151000 _cell_length_c 4.35505000 _cell_angle_alpha 85.21598000 _cell_angle_beta 99.45407000 _cell_angle_gamma 98.21050000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C16 _cell_volume 90.34420833 _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 0.80848007 0.81840894 0.48346185 1 C C1 1 0.50783760 0.64758394 0.38708006 1 C C2 1 0.04824313 0.34099888 0.55777747 1 C C3 1 0.50865399 0.37227775 0.89318247 1 C C4 1 0.01371602 0.16261791 0.87106352 1 C C5 1 0.80382115 0.15213518 0.35086080 1 C C6 1 0.45429245 0.12700320 0.36709096 1 C C7 1 0.01752490 0.62552721 0.07138583 1 C C8 1 0.34364012 0.11878224 1.01457865 1 C C9 1 0.37822950 0.61854593 0.04379541 1 C C10 1 0.83385841 -0.13379012 0.83615607 1 C C11 1 0.39634486 0.36548687 0.53988740 1 C C12 1 0.34427506 0.84572011 0.52086660 1 C C13 1 0.04338709 0.67480795 0.42426957 1 C C14 1 -0.16157569 0.32872579 0.03683445 1 C C15 1 0.47355064 0.87288662 -0.13629210 1

C-28256-8272-30

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.50980000 _cell_length_b 4.20714000 _cell_length_c 4.20966000 _cell_angle_alpha 119.94146000 _cell_angle_beta 90.38960000 _cell_angle_gamma 89.26197000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 38.51443616 _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 0.61831697 0.78344336 0.20220222 1 C C1 1 0.61838053 0.45027893 0.86893830 1 C C2 1 0.61838389 0.78361472 0.53560937 1 C C3 1 0.61831117 0.11677490 0.86887014 1 C C4 1 0.61837808 0.11694626 0.20227729 1 C C5 1 0.61831453 0.45011069 0.53554122 1

C-192670-6958-4

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48097000 _cell_length_b 6.38296000 _cell_length_c 6.76508000 _cell_angle_alpha 75.19696000 _cell_angle_beta 100.56108000 _cell_angle_gamma 101.20659000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C18 _cell_volume 100.58712255 _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 0.53398824 0.23913265 0.65918440 1 C C1 1 0.70416921 0.26975580 0.97323323 1 C C2 1 1.12801049 0.12614085 0.96593012 1 C C3 1 0.87324664 0.90735447 0.67090185 1 C C4 1 0.77560183 -0.02626935 0.40739997 1 C C5 1 0.53746515 0.53712822 0.37004910 1 C C6 1 0.12153318 0.63167640 0.44394885 1 C C7 1 0.35792671 0.78239438 0.76520351 1 C C8 1 0.67756837 0.42837804 0.75954545 1 C C9 1 0.45278458 0.29749900 0.43935902 1 C C10 1 0.87068448 0.22435766 0.34808388 1 C C11 1 1.01221092 0.11584582 0.73881472 1 C C12 1 1.21448815 0.56709252 0.69571765 1 C C13 1 0.47345853 0.77095633 0.01683819 1 C C14 1 0.42180406 0.53496233 0.14233230 1 C C15 1 0.06721346 0.88719059 1.08832000 1 C C16 1 0.18812756 0.87173263 0.33559673 1 C C17 1 0.84720912 0.39129478 0.13521034 1

C-113039-2678-29

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.31990000 _cell_length_b 3.41879000 _cell_length_c 6.66936000 _cell_angle_alpha 83.33040000 _cell_angle_beta 83.20327000 _cell_angle_gamma 92.67384000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 74.51672309 _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 0.15740269 0.39726432 0.48029400 1 C C1 1 0.91910777 0.66085362 0.81906411 1 C C2 1 0.65958015 0.90136996 0.46436027 1 C C3 1 0.29111065 1.03228413 0.59566320 1 C C4 1 0.71259663 0.41470351 1.00166378 1 C C5 1 0.52506378 0.58498525 0.34353328 1 C C6 1 0.36385131 0.06534539 1.01594733 1 C C7 1 0.05555568 0.32482287 0.12798585 1 C C8 1 -0.03617198 0.70767181 0.59241793 1 C C9 1 0.41307490 0.65488066 0.12724527 1 C C10 1 0.85544254 0.27410426 0.34529230 1 C C11 1 0.21654949 -0.05185016 0.82522718 1

C-90796-891-30

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.34862000 _cell_length_b 3.40531000 _cell_length_c 4.58253000 _cell_angle_alpha 89.17381000 _cell_angle_beta 68.52986000 _cell_angle_gamma 87.90453000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 48.59639376 _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 0.78939872 0.64868890 0.37576528 1 C C1 1 0.56023400 0.80384541 0.17049478 1 C C2 1 0.12604136 0.95871538 0.37554047 1 C C3 1 0.14829404 0.94861787 0.69496803 1 C C4 1 0.04750702 0.30383719 0.19436011 1 C C5 1 0.82187912 0.13764052 0.98043576 1 C C6 1 0.44662446 0.65975672 0.69512097 1 C C7 1 0.48692637 0.47066701 -0.01933478 1

C-106050-7680-40

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.36310000 _cell_length_b 3.43774000 _cell_length_c 10.54349000 _cell_angle_alpha 89.99661000 _cell_angle_beta 61.41446000 _cell_angle_gamma 89.99841000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C18 _cell_volume 107.03924411 _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 0.88881648 0.88138386 0.85369899 1 C C1 1 0.66749235 0.70450467 0.67390370 1 C C2 1 0.72760691 0.69301913 0.18507480 1 C C3 1 0.20610763 0.53727739 1.08627729 1 C C4 1 -0.33847522 0.69302644 0.33902947 1 C C5 1 0.38894274 0.38212768 0.18503096 1 C C6 1 0.18768818 0.53649177 0.76513972 1 C C7 1 0.69089369 1.03628386 0.76299339 1 C C8 1 0.99420182 0.38185588 0.33893900 1 C C9 1 0.15513252 0.19288812 1.00735314 1 C C10 1 0.90182080 0.86833572 0.51856149 1 C C11 1 1.19214745 0.53666507 0.42964041 1 C C12 1 0.22149092 0.19259717 0.85362016 1 C C13 1 1.21577503 0.20497597 0.51869869 1 C C14 1 -0.32323960 0.03740507 0.10587466 1 C C15 1 0.69541101 1.03695047 0.42749255 1 C C16 1 0.98160993 0.36796602 0.67407575 1 C C17 1 0.49368786 -0.11780789 1.00732983 1

C-113045-1591-58

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.30816000 _cell_length_b 3.29079000 _cell_length_c 4.82796000 _cell_angle_alpha 77.71168000 _cell_angle_beta 102.25594000 _cell_angle_gamma 99.96630000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 49.73257471 _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 0.54756207 0.18099952 0.30980119 1 C C1 1 0.22149941 0.85400950 0.30968132 1 C C2 1 0.66330414 0.41238424 0.05427173 1 C C3 1 0.76538745 0.27561256 0.59486897 1 C C4 1 0.12923059 0.63898864 0.59490234 1 C C5 1 0.98974635 0.73888865 0.05431140 1 C C6 1 0.08196966 -0.03965796 0.76888673 1 C C7 1 0.44478154 0.32337446 0.76867232 1

C-13931-57-24

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.22628000 _cell_length_b 3.63356000 _cell_length_c 4.33233000 _cell_angle_alpha 97.71772000 _cell_angle_beta 102.21736000 _cell_angle_gamma 112.54213000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 44.52016791 _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 0.09394640 0.71760613 0.55922581 1 C C1 1 0.90304004 0.93237843 0.36860587 1 C C2 1 0.09364268 0.33579669 0.55816425 1 C C3 1 0.59075541 0.77403893 0.05868866 1 C C4 1 0.39958618 0.98859985 0.86793070 1 C C5 1 0.40052929 0.37076057 0.86916362 1

C-113066-6557-21

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.46621000 _cell_length_b 3.19816000 _cell_length_c 7.83558000 _cell_angle_alpha 109.54447000 _cell_angle_beta 90.00904000 _cell_angle_gamma 67.30877000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 53.13916892 _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 0.52163768 0.58187474 0.39180415 1 C C1 1 -0.02500116 0.67035082 0.84235601 1 C C2 1 0.42322328 0.77506271 0.94236324 1 C C3 1 0.62608143 0.36963421 0.55066764 1 C C4 1 0.77650850 1.07245119 0.23448537 1 C C5 1 0.07228873 0.47617271 0.65822157 1 C C6 1 0.88272712 0.85936636 0.39262053 1 C C7 1 0.32831233 0.96747247 0.12685539 1