Datasets:

albertvillanova

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carbon_24

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C-193936-350-21

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48432000 _cell_length_b 4.59650000 _cell_length_c 6.02171000 _cell_angle_alpha 101.92404000 _cell_angle_beta 114.35111000 _cell_angle_gamma 105.70902000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 56.19486189 _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 0.51132832 0.20403191 0.22680659 1 C C1 1 0.57107493 1.12037519 0.82999379 1 C C2 1 0.23475416 0.30330916 0.40137484 1 C C3 1 0.59255237 0.63926959 0.59112852 1 C C4 1 0.30170414 0.28483100 0.97789171 1 C C5 1 0.52541137 0.65621935 0.01465832 1 C C6 1 0.25568258 0.82069156 0.16233055 1 C C7 1 0.26364920 0.07237207 0.54545277 1 C C8 1 0.31530045 0.73727192 0.76548194 1 C C9 1 0.56426238 -0.12996834 0.44740338 1

C-148270-9360-49

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43049000 _cell_length_b 4.20468000 _cell_length_c 5.65732000 _cell_angle_alpha 90.31301000 _cell_angle_beta 94.79510000 _cell_angle_gamma 90.21799000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 57.61086406 _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 0.13196133 0.18900810 0.41696558 1 C C1 1 0.63196133 0.68900810 0.41696558 1 C C2 1 0.39109754 -0.02578311 0.91755429 1 C C3 1 0.13153724 0.85632899 0.41742762 1 C C4 1 0.63153724 0.35632899 0.41742762 1 C C5 1 0.89109754 0.47421689 -0.08244571 1 C C6 1 0.39067346 0.64153779 0.91801633 1 C C7 1 -0.10932654 0.14153779 0.91801633 1

C-126159-6870-46

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43124000 _cell_length_b 3.17651000 _cell_length_c 7.68178000 _cell_angle_alpha 61.70566000 _cell_angle_beta 98.11315000 _cell_angle_gamma 66.08632000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 43.46791037 _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 0.34084567 0.55611656 0.61646763 1 C C1 1 0.33990016 -0.10909299 -0.05000316 1 C C2 1 0.00811340 0.99777642 0.39402779 1 C C3 1 0.34114896 0.22157797 0.28302655 1 C C4 1 0.00724899 0.33337290 0.72768435 1 C C5 1 1.00706602 0.66627553 0.06095713 1

C-157681-4063-26

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47949000 _cell_length_b 3.80184000 _cell_length_c 7.90077000 _cell_angle_alpha 108.32530000 _cell_angle_beta 89.98915000 _cell_angle_gamma 89.98299000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 70.70058222 _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 0.93955326 0.58256841 0.99303982 1 C C1 1 0.44006410 0.48468316 0.26067948 1 C C2 1 -0.06045320 0.19436923 0.98107503 1 C C3 1 0.43977022 1.02470058 0.88781199 1 C C4 1 0.93999625 0.48416034 0.16602740 1 C C5 1 0.44006488 0.23475658 0.73840080 1 C C6 1 0.44021596 0.38378427 0.41076309 1 C C7 1 0.94023175 0.32160202 0.48839248 1 C C8 1 0.43971252 0.63267174 0.89889499 1 C C9 1 0.94013647 0.22040767 0.63845721 1

C-170882-2973-44

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.45436000 _cell_length_b 5.31290000 _cell_length_c 7.90447000 _cell_angle_alpha 77.75911000 _cell_angle_beta 103.38900000 _cell_angle_gamma 87.51290000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C16 _cell_volume 97.52648370 _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 0.45561509 0.32306079 0.43783186 1 C C1 1 0.41584660 0.05631522 1.00005820 1 C C2 1 0.61507753 0.50238037 0.14657645 1 C C3 1 -0.54829775 0.57662165 0.96875458 1 C C4 1 0.29366723 0.19922241 0.81104544 1 C C5 1 0.62675435 0.75616080 0.53180588 1 C C6 1 0.86164848 0.59895581 0.86064231 1 C C7 1 0.20128314 0.51642725 0.25111618 1 C C8 1 1.07455438 0.80987781 0.25672596 1 C C9 1 0.73751712 0.84435761 0.70662512 1 C C10 1 0.04498808 0.88097422 0.42574580 1 C C11 1 0.20585648 0.01408760 0.68772231 1 C C12 1 1.02240098 0.14722787 0.47846519 1 C C13 1 0.75486387 0.36866601 0.76439025 1 C C14 1 0.60724185 0.48059687 0.57236730 1 C C15 1 0.98131786 -0.01314367 0.08568239 1

C-72703-290-9

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.46383000 _cell_length_b 3.79618000 _cell_length_c 8.57597000 _cell_angle_alpha 109.61037000 _cell_angle_beta 106.69955000 _cell_angle_gamma 108.92999000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 64.01765885 _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 0.39558597 0.38863430 0.28051859 1 C C1 1 0.15599745 0.30968876 0.08034731 1 C C2 1 1.11134909 0.66894342 0.35562067 1 C C3 1 0.17341090 0.66552940 0.91989900 1 C C4 1 1.11579460 0.09824079 0.64484621 1 C C5 1 0.45542449 -0.04419032 0.55574225 1 C C6 1 0.12159331 0.92817774 0.23730578 1 C C7 1 0.41236103 0.74434380 0.12003176 1 C C8 1 0.45847034 0.38533673 0.84489491 1 C C9 1 0.44737961 0.12606426 0.96319372 1

C-184070-3159-40

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48470000 _cell_length_b 4.59649000 _cell_length_c 5.48712000 _cell_angle_alpha 69.49981000 _cell_angle_beta 90.01558000 _cell_angle_gamma 105.66103000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 56.21041047 _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 -0.19753942 0.53361675 0.35148868 1 C C1 1 0.34734723 0.61719581 0.95398342 1 C C2 1 0.53707974 1.00013473 0.88957654 1 C C3 1 0.96952696 -0.13154866 0.57146019 1 C C4 1 0.08623566 0.09907783 0.71561703 1 C C5 1 -0.00635239 0.91724050 0.28598260 1 C C6 1 0.57602250 1.08143999 0.13803539 1 C C7 1 0.25392756 0.43521818 0.52611848 1 C C8 1 0.36962526 0.66626567 0.66942878 1 C C9 1 0.76507140 0.45284249 0.10166320 1

C-102754-6012-69

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.46819000 _cell_length_b 5.26429000 _cell_length_c 9.30035000 _cell_angle_alpha 89.92500000 _cell_angle_beta 71.09298000 _cell_angle_gamma 84.54792000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C20 _cell_volume 113.74903674 _cell_formula_units_Z 20 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C C0 1 1.08491210 0.78680583 0.86453771 1 C C1 1 0.66586974 0.13672085 0.08874700 1 C C2 1 0.27155445 0.45124582 0.55009752 1 C C3 1 0.88092433 0.21468277 0.92212705 1 C C4 1 0.81819787 0.91239820 0.53997557 1 C C5 1 0.36430741 0.37747116 0.91544825 1 C C6 1 0.07812211 0.03280941 0.78427690 1 C C7 1 0.35194270 0.39710322 0.17260480 1 C C8 1 0.45824878 0.27127077 0.40687481 1 C C9 1 0.69253658 0.44706004 0.27102074 1 C C10 1 0.65145835 0.38908240 0.64456831 1 C C11 1 0.19289688 0.97982873 0.11600686 1 C C12 1 0.39222592 0.53875060 0.78881326 1 C C13 1 0.10099193 0.88038953 0.27822392 1 C C14 1 0.32305716 0.54219587 0.04201189 1 C C15 1 0.67072972 1.08439673 0.68636846 1 C C16 1 0.58445713 0.72835579 0.32412608 1 C C17 1 -0.03477091 0.09622674 0.40429851 1 C C18 1 0.40275448 0.78675250 -0.01615335 1 C C19 1 0.36589907 0.74256030 0.50254618 1

C-170918-845-47

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.35412000 _cell_length_b 4.50923000 _cell_length_c 6.05503000 _cell_angle_alpha 104.21519000 _cell_angle_beta 87.23295000 _cell_angle_gamma 83.22060000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 87.87001892 _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 -0.17517522 0.49387869 0.61593928 1 C C1 1 -0.08028272 0.25474387 0.70686751 1 C C2 1 0.62906186 0.52125303 0.41439886 1 C C3 1 0.12739170 0.90503944 0.91112542 1 C C4 1 1.29464445 0.76777252 0.07514027 1 C C5 1 0.46410171 0.30752367 0.24740127 1 C C6 1 0.93395172 0.77071649 0.72283726 1 C C7 1 0.29179777 0.43966222 0.07278180 1 C C8 1 0.81048901 0.97807175 0.59949300 1 C C9 1 0.46145073 0.97950604 0.24497910 1 C C10 1 0.62406227 0.84229200 0.40979967 1 C C11 1 0.12264891 0.22645608 0.90673807 1

C-134208-315-28

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.52839000 _cell_length_b 5.26286000 _cell_length_c 5.55160000 _cell_angle_alpha 89.95035000 _cell_angle_beta 76.81414000 _cell_angle_gamma 89.98278000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 71.92504825 _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 0.48695981 0.16807786 -0.02101879 1 C C1 1 0.12243471 0.81863662 0.70608778 1 C C2 1 0.78974566 0.30416432 0.37228739 1 C C3 1 0.25803180 0.43819265 0.43557597 1 C C4 1 0.91057608 0.16772294 0.13129743 1 C C5 1 0.25866570 0.89692099 0.43512396 1 C C6 1 0.54883743 0.44302376 0.85295016 1 C C7 1 0.33742266 0.66772970 0.27886161 1 C C8 1 0.45666728 0.66835106 1.03637362 1 C C9 1 0.79031855 0.03071895 0.37156112 1 C C10 1 0.12198968 0.51796217 0.70622686 1 C C11 1 0.54921673 0.89379459 0.85274079 1

C-72714-6010-29

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.06429000 _cell_length_b 2.43293000 _cell_length_c 7.58632000 _cell_angle_alpha 71.93574000 _cell_angle_beta 56.25288000 _cell_angle_gamma 68.32787000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 43.29839598 _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 0.60279633 0.89375512 0.08365492 1 C C1 1 0.49273119 0.33809599 0.19472517 1 C C2 1 0.15903059 0.67158240 0.52813700 1 C C3 1 0.82567638 0.00491464 0.86139846 1 C C4 1 0.93562896 0.56061190 0.75040066 1 C C5 1 0.26934264 0.22706785 0.41706638 1

C-102864-296-36

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.04818000 _cell_length_b 4.92007000 _cell_length_c 7.06266000 _cell_angle_alpha 62.80705000 _cell_angle_beta 77.23431000 _cell_angle_gamma 68.24004000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 87.32972243 _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 0.24012175 0.77111992 0.95000866 1 C C1 1 0.63760873 0.37899211 0.73657391 1 C C2 1 0.73649123 0.27376632 0.25905062 1 C C3 1 1.04593977 -0.04215680 0.25944169 1 C C4 1 0.73657552 0.27622111 0.93981983 1 C C5 1 0.03344012 0.97494481 0.05402838 1 C C6 1 1.13119390 0.88297438 0.72777713 1 C C7 1 0.55060824 0.46336686 1.05250893 1 C C8 1 0.63243838 0.37938046 0.41907962 1 C C9 1 0.31898211 0.69470004 0.41924913 1 C C10 1 0.82382149 0.19124578 0.62433837 1 C C11 1 0.33728846 0.67952282 0.62336791 1

C-80199-6032-23

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.45984000 _cell_length_b 5.07239000 _cell_length_c 6.44891000 _cell_angle_alpha 80.26313000 _cell_angle_beta 88.81253000 _cell_angle_gamma 84.56389000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 78.94808215 _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 0.47182270 0.21984366 0.80400287 1 C C1 1 -0.01731475 0.63655165 0.14330511 1 C C2 1 0.97184099 0.18699225 0.91111970 1 C C3 1 -0.01183231 0.69383974 0.91292804 1 C C4 1 0.48984113 0.71942542 0.80572569 1 C C5 1 0.97556627 0.36395658 0.24512897 1 C C6 1 -0.00893086 0.81230990 0.47791837 1 C C7 1 -0.02557505 0.13616243 0.14161543 1 C C8 1 0.47239721 0.27944409 0.58245812 1 C C9 1 0.49115570 0.77973276 0.58412932 1 C C10 1 -0.01560685 0.86421317 0.24704195 1 C C11 1 0.97334544 0.30602463 0.47611034 1

C-90829-2589-37

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.44766000 _cell_length_b 4.81038000 _cell_length_c 6.46265000 _cell_angle_alpha 90.76911000 _cell_angle_beta 112.22020000 _cell_angle_gamma 104.61116000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 67.65867123 _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 0.70978386 0.25455959 0.61681335 1 C C1 1 0.71663342 0.11837214 0.19119970 1 C C2 1 0.50360508 0.72962736 0.67213788 1 C C3 1 0.22175229 0.55373714 -0.02035359 1 C C4 1 -0.04006257 0.25185348 0.86871286 1 C C5 1 0.45380833 0.08766200 0.94374996 1 C C6 1 0.48476741 0.58479793 0.22705917 1 C C7 1 0.43780871 0.94192181 0.49855559 1 C C8 1 0.22631977 0.41762166 0.55245800 1 C C9 1 0.97670013 0.42060905 0.30101891 1 C C10 1 0.18133946 0.77764477 0.82622927 1 C C11 1 0.76050889 -0.10587833 0.34484870 1

C-126136-4977-13

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.88999000 _cell_length_b 4.83034000 _cell_length_c 4.88970000 _cell_angle_alpha 108.22391000 _cell_angle_beta 59.54217000 _cell_angle_gamma 66.76104000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 69.72637799 _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 1.06697148 0.55724939 0.93057212 1 C C1 1 0.12925710 1.00804007 0.44844090 1 C C2 1 0.27481143 0.04147399 0.14474845 1 C C3 1 0.06666259 0.09922440 0.00425287 1 C C4 1 0.50531646 0.16404373 0.56236228 1 C C5 1 0.81898370 0.51990861 0.18088396 1 C C6 1 0.75543530 0.06959103 0.66496525 1 C C7 1 0.38056101 0.91309811 0.54991333 1 C C8 1 0.60999186 0.03596673 -0.03151421 1 C C9 1 0.81910845 -0.02187016 1.10807184 1

C-177222-86-18

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.87073000 _cell_length_b 4.66796000 _cell_length_c 5.76508000 _cell_angle_alpha 51.91510000 _cell_angle_beta 80.77865000 _cell_angle_gamma 94.17404000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 58.53824195 _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 0.38629868 0.73456249 0.41036958 1 C C1 1 0.38482929 0.23836727 -0.06714066 1 C C2 1 0.38583758 0.73434061 0.95962335 1 C C3 1 0.38428698 0.36687842 0.09431514 1 C C4 1 0.38565731 0.86295047 0.12097088 1 C C5 1 0.38353010 0.05038068 0.64827431 1 C C6 1 0.38493446 0.36705204 0.64329543 1 C C7 1 0.38700831 0.05095151 0.40552197 1

C-90825-876-33

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47432000 _cell_length_b 3.69605000 _cell_length_c 6.19771000 _cell_angle_alpha 76.37667000 _cell_angle_beta 78.51235000 _cell_angle_gamma 90.01553000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 53.91494598 _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 0.24183796 0.77820685 0.25125247 1 C C1 1 0.57846146 0.44420880 0.57948207 1 C C2 1 1.01192332 0.37132050 0.71337988 1 C C3 1 0.33369838 0.14633632 0.06788879 1 C C4 1 0.90011095 0.21670524 0.93410505 1 C C5 1 0.24131894 0.37043201 0.25233773 1 C C6 1 0.67056374 0.81380000 0.39529967 1 C C7 1 0.67144405 0.22204677 0.39339433 1

C-136208-4716-15

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48314000 _cell_length_b 2.48264000 _cell_length_c 10.49753000 _cell_angle_alpha 103.66030000 _cell_angle_beta 83.20332000 _cell_angle_gamma 120.03087000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 54.44218331 _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 0.61272187 0.60724260 0.73819906 1 C C1 1 0.27948841 0.33869410 0.13720016 1 C C2 1 0.28003910 1.19030751 0.98785220 1 C C3 1 0.61277638 0.20486114 0.33588686 1 C C4 1 0.94622365 0.47312989 0.93775435 1 C C5 1 -0.05459889 0.07178172 0.53669241 1 C C6 1 0.61197700 0.45576108 0.58713433 1 C C7 1 0.61238747 0.05506617 0.18698162 1 C C8 1 0.94640235 0.92119834 0.38577348 1 C C9 1 -0.05390965 0.32368266 0.78848073 1

C-28250-3871-35

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43258000 _cell_length_b 3.99065000 _cell_length_c 4.64484000 _cell_angle_alpha 84.16839000 _cell_angle_beta 105.58738000 _cell_angle_gamma 89.77167000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 43.18399423 _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 0.22953394 0.60057545 0.49376191 1 C C1 1 1.00850637 0.15585802 0.04950811 1 C C2 1 0.56177451 1.26926569 0.15888497 1 C C3 1 0.67638806 0.48660294 0.38465058 1 C C4 1 0.34260454 0.82100788 0.71741995 1 C C5 1 -0.10413082 -0.06607277 0.82686599 1

C-172930-9950-1

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48197000 _cell_length_b 3.84325000 _cell_length_c 4.48867000 _cell_angle_alpha 89.96542000 _cell_angle_beta 123.57151000 _cell_angle_gamma 89.99728000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 35.67467737 _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 1.00268160 1.00442483 0.37211699 1 C C1 1 0.73838585 0.59300042 0.60832389 1 C C2 1 0.73503192 0.29873616 0.10463686 1 C C3 1 0.73902177 0.00381795 0.60874140 1 C C4 1 1.00188759 0.59331987 0.37169330 1 C C5 1 0.00714068 0.29818168 0.87613797 1

C-41262-9862-28

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.77673000 _cell_length_b 4.75913000 _cell_length_c 3.90599000 _cell_angle_alpha 114.24728000 _cell_angle_beta 90.03521000 _cell_angle_gamma 66.90332000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 57.79356341 _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 0.72720832 0.55650283 0.10595556 1 C C1 1 0.33056847 0.28577610 -0.31455028 1 C C2 1 0.96187738 0.95465965 0.63104107 1 C C3 1 0.57919568 1.15419335 1.26661138 1 C C4 1 0.54458197 0.03964573 0.84671672 1 C C5 1 -0.05911486 0.31026361 0.69839273 1 C C6 1 0.69206668 0.44232968 0.41119618 1 C C7 1 0.36442243 0.77825024 0.71245872 1 C C8 1 0.31088318 0.64102964 -0.02539157 1 C C9 1 0.90819004 0.81759327 0.23159038 1

C-107746-1080-50

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48019000 _cell_length_b 2.48082000 _cell_length_c 8.66194000 _cell_angle_alpha 106.63044000 _cell_angle_beta 89.99664000 _cell_angle_gamma 120.01264000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 43.55685715 _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 0.33294911 0.45052386 0.60565816 1 C C1 1 0.83316114 0.45147986 0.85705419 1 C C2 1 0.79261182 0.36859262 0.29485762 1 C C3 1 0.66744555 0.11956052 0.10844403 1 C C4 1 0.45798567 0.70089014 0.79392222 1 C C5 1 0.62468837 0.03344949 0.54301567 1 C C6 1 0.50073302 0.78510322 0.35700054 1 C C7 1 0.95901843 0.70257499 0.04585837 1

C-136249-3748-28

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47434000 _cell_length_b 3.68228000 _cell_length_c 8.34442000 _cell_angle_alpha 67.96200000 _cell_angle_beta 72.86575000 _cell_angle_gamma 90.10301000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 66.80122175 _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 0.01424300 0.84059195 0.32332213 1 C C1 1 0.37961670 0.41036125 0.95454531 1 C C2 1 0.61772809 0.98175650 0.21930382 1 C C3 1 -0.23604886 0.40403986 0.07158300 1 C C4 1 0.52762616 0.83131640 0.80685851 1 C C5 1 0.76727968 0.81273935 0.06850567 1 C C6 1 0.37711258 0.00141394 0.95754431 1 C C7 1 0.13124692 0.97165804 0.70268052 1 C C8 1 0.28420789 0.31040573 0.55223088 1 C C9 1 0.86470115 0.49787448 0.47217865 1

C-73637-6506-6

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.30613000 _cell_length_b 3.28834000 _cell_length_c 4.79966000 _cell_angle_alpha 72.68033000 _cell_angle_beta 63.30397000 _cell_angle_gamma 49.01927000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 45.83780038 _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 0.69374036 0.77445288 0.86307273 1 C C1 1 0.05463052 0.27426175 0.36304365 1 C C2 1 0.69387343 0.27423152 0.36307354 1 C C3 1 0.69365189 0.31557668 0.04362716 1 C C4 1 0.33281254 0.31597571 0.04382295 1 C C5 1 0.33299551 0.81572367 0.54383842 1 C C6 1 0.05445796 0.77451347 0.86306330 1 C C7 1 0.69382248 0.81533141 0.54360466 1

C-90833-5103-10

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.44496000 _cell_length_b 3.38252000 _cell_length_c 8.65710000 _cell_angle_alpha 122.46896000 _cell_angle_beta 81.82759000 _cell_angle_gamma 111.20790000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 56.18934821 _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 0.87241901 0.32078107 0.75105263 1 C C1 1 0.15898458 0.24132279 0.08933764 1 C C2 1 0.70913356 0.42970982 0.17982741 1 C C3 1 0.65765068 0.94048414 0.79645234 1 C C4 1 0.09427097 -0.09195043 0.89075986 1 C C5 1 0.36523214 1.01607963 0.45850648 1 C C6 1 0.43652278 0.35340575 0.65687307 1 C C7 1 0.81267109 0.82531404 0.36835727 1

C-102875-8418-23

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.18840000 _cell_length_b 4.44510000 _cell_length_c 4.32836000 _cell_angle_alpha 82.24980000 _cell_angle_beta 75.08633000 _cell_angle_gamma 73.42719000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 56.69066124 _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 0.46220308 0.36635242 0.78652157 1 C C1 1 0.64766626 0.65230040 0.31439043 1 C C2 1 0.33205650 0.65694490 0.62570574 1 C C3 1 -0.03412185 0.34119063 0.30944686 1 C C4 1 0.96729284 0.89025948 0.76282741 1 C C5 1 0.83755246 0.18081179 0.60121261 1 C C6 1 0.33378819 0.20626805 1.07807168 1 C C7 1 0.64913703 0.89448363 1.07296400 1

C-130530-3416-33

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.42929000 _cell_length_b 2.42931000 _cell_length_c 8.77541000 _cell_angle_alpha 86.16204000 _cell_angle_beta 102.80921000 _cell_angle_gamma 59.98832000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 42.74774493 _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 0.62079774 -0.16989235 0.49143741 1 C C1 1 0.68557427 0.27262525 0.82163064 1 C C2 1 0.42675730 0.29012124 0.15167527 1 C C3 1 0.35343973 -0.06103544 0.82244244 1 C C4 1 0.75989801 0.62421499 0.15133951 1 C C5 1 0.28739054 0.49657580 0.49174673 1

C-113064-8679-11

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43144000 _cell_length_b 3.03277000 _cell_length_c 8.74409000 _cell_angle_alpha 72.28118000 _cell_angle_beta 73.81044000 _cell_angle_gamma 84.58405000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 58.98128070 _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 0.95541092 0.95492288 0.84883222 1 C C1 1 0.62147210 -0.04637959 0.18259925 1 C C2 1 0.37167765 -0.04534740 0.93243819 1 C C3 1 0.45567062 -0.04466473 0.34864277 1 C C4 1 0.20524474 -0.04604667 0.09893714 1 C C5 1 0.12207664 0.95607659 0.68207647 1 C C6 1 0.70582070 0.95651247 0.59844355 1 C C7 1 0.87195133 0.95496715 0.43225382 1

C-145350-4405-55

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.45599000 _cell_length_b 3.66261000 _cell_length_c 6.44473000 _cell_angle_alpha 104.71596000 _cell_angle_beta 101.00571000 _cell_angle_gamma 70.43717000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 52.47657901 _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 0.56117454 0.66356533 0.24370315 1 C C1 1 0.57661945 0.87647804 0.48818142 1 C C2 1 0.20326422 0.71172775 0.57608375 1 C C3 1 0.83812768 0.78657161 -0.07951843 1 C C4 1 0.78954430 0.26077710 0.29409690 1 C C5 1 0.29597849 0.76283437 0.81327744 1 C C6 1 0.93570915 -0.16981951 0.15717586 1 C C7 1 0.35271026 0.28053161 0.44014070 1

C-150719-574-54

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.44373000 _cell_length_b 6.94499000 _cell_length_c 7.99015000 _cell_angle_alpha 96.21026000 _cell_angle_beta 107.85268000 _cell_angle_gamma 100.13058000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C18 _cell_volume 125.14831670 _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 0.92339536 0.55814199 1.02644222 1 C C1 1 0.41482915 0.31670667 0.64327242 1 C C2 1 0.32431413 0.59554298 0.41302035 1 C C3 1 0.84416437 0.36861832 1.04086020 1 C C4 1 0.27868133 0.25070216 1.03461453 1 C C5 1 0.48939717 0.67578969 1.03423199 1 C C6 1 0.83241937 0.02892017 0.20335157 1 C C7 1 0.33426060 0.77776812 0.33102555 1 C C8 1 -0.24869861 -0.18354716 0.22848279 1 C C9 1 0.18341084 -0.00890744 0.57122953 1 C C10 1 0.89136876 0.38501190 0.58611740 1 C C11 1 0.42434680 0.14231223 0.73589590 1 C C12 1 0.33925615 0.11272454 0.16732553 1 C C13 1 0.57536609 0.92351001 0.49811507 1 C C14 1 0.84243721 0.52342551 0.46703041 1 C C15 1 0.43022665 0.81400523 0.90298573 1 C C16 1 0.01250166 0.10801117 0.84008135 1 C C17 1 0.93651886 0.89740530 0.86764166 1

C-193926-6320-18

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.53264000 _cell_length_b 2.45733000 _cell_length_c 6.43215000 _cell_angle_alpha 90.03227000 _cell_angle_beta 98.98490000 _cell_angle_gamma 90.07193000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 39.53945486 _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 0.14886598 0.98522343 0.40980097 1 C C1 1 0.31164329 0.48599736 0.74672893 1 C C2 1 0.43849206 0.48680408 -0.03150936 1 C C3 1 0.49997655 -0.01299861 0.07518169 1 C C4 1 0.25221377 0.98565119 0.64032170 1 C C5 1 0.60815395 -0.01405455 0.30557886 1

C-76032-8953-30

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.51154000 _cell_length_b 5.86931000 _cell_length_c 4.82383000 _cell_angle_alpha 96.95536000 _cell_angle_beta 92.31678000 _cell_angle_gamma 98.75770000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 69.63619204 _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 0.39535558 0.67697520 0.42940066 1 C C1 1 0.50525248 0.44504841 0.47959492 1 C C2 1 0.86180674 0.94415784 0.19837839 1 C C3 1 -0.04762936 0.18702802 0.07770020 1 C C4 1 0.31145552 0.78682388 0.16916341 1 C C5 1 0.19132452 0.63198697 0.88912340 1 C C6 1 0.87442708 0.08292050 0.48793700 1 C C7 1 0.36585644 0.04626518 0.65495840 1 C C8 1 0.29754905 0.79344552 0.67297349 1 C C9 1 0.59535643 0.47644123 0.81066122 1 C C10 1 0.96171927 0.31309250 0.37829616 1 C C11 1 0.46427266 0.22742684 0.91216056 1

C-40110-5594-37

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43076000 _cell_length_b 2.43061000 _cell_length_c 8.86586000 _cell_angle_alpha 105.58652000 _cell_angle_beta 90.38054000 _cell_angle_gamma 120.01911000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 43.05766586 _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 0.55060989 1.01530550 0.62509445 1 C C1 1 0.97547845 0.93157151 0.28601579 1 C C2 1 0.78416342 0.47503560 -0.04108540 1 C C3 1 0.11751042 0.14171227 0.95889611 1 C C4 1 0.21686358 0.34772984 0.62446405 1 C C5 1 0.64217953 0.26508198 0.28608529 1

C-106857-1903-9

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43219000 _cell_length_b 4.08785000 _cell_length_c 6.21015000 _cell_angle_alpha 69.93340000 _cell_angle_beta 86.97699000 _cell_angle_gamma 87.71900000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 57.89955199 _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 0.77211380 0.28384586 0.01388663 1 C C1 1 0.77190354 0.61630619 0.34682996 1 C C2 1 0.27195511 0.11619020 0.09631325 1 C C3 1 -0.22811033 0.61636065 0.84689974 1 C C4 1 0.77212052 0.28382271 0.51385794 1 C C5 1 0.27194839 0.11621335 0.59634193 1 C C6 1 0.27216537 0.78372987 0.76336992 1 C C7 1 1.27217924 0.78367541 0.26330014 1

C-148225-7911-51

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.29963000 _cell_length_b 3.29995000 _cell_length_c 6.41715000 _cell_angle_alpha 125.68096000 _cell_angle_beta 105.07360000 _cell_angle_gamma 100.36932000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 49.66267069 _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 0.44837197 0.29527558 0.29859712 1 C C1 1 0.22625400 0.44285144 0.12503426 1 C C2 1 0.08522931 0.93202727 0.29870910 1 C C3 1 0.52297893 0.61441163 0.84055690 1 C C4 1 0.15251669 1.12379013 0.58350824 1 C C5 1 0.59015645 0.80622249 0.12540247 1 C C6 1 0.82602447 -0.20199652 0.58353540 1 C C7 1 0.84848449 -0.05962151 0.84009071 1

C-189705-3285-7

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47678000 _cell_length_b 2.47719000 _cell_length_c 10.36214000 _cell_angle_alpha 96.86908000 _cell_angle_beta 89.99268000 _cell_angle_gamma 59.98255000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 54.52088333 _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 0.56270210 0.90944091 0.82168143 1 C C1 1 0.10361513 0.84079550 0.22005641 1 C C2 1 0.64457686 0.74282878 0.57086704 1 C C3 1 0.78732839 0.47354420 0.17009417 1 C C4 1 0.91264491 0.20934084 0.77128163 1 C C5 1 0.51778933 1.00976149 -0.02810443 1 C C6 1 1.04886160 -0.05776729 0.37044593 1 C C7 1 0.96096833 0.11014271 0.62134140 1 C C8 1 0.69861084 0.64208035 0.42081740 1 C C9 1 -0.16555428 0.37650550 0.02197832 1

C-136243-305-44

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.67159000 _cell_length_b 5.29418000 _cell_length_c 3.64916000 _cell_angle_alpha 111.16851000 _cell_angle_beta 88.11846000 _cell_angle_gamma 114.91211000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 43.21593852 _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 0.95151714 0.11579970 0.97786893 1 C C1 1 0.25338088 0.42357671 0.01719592 1 C C2 1 0.44502259 0.61495338 0.42064686 1 C C3 1 0.25374606 0.42365071 0.63251087 1 C C4 1 0.75951078 0.92471866 0.57501956 1 C C5 1 0.95099785 0.11537873 0.36227727 1

C-130501-2246-15

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.32744000 _cell_length_b 4.98627000 _cell_length_c 4.98634000 _cell_angle_alpha 66.90891000 _cell_angle_beta 65.18326000 _cell_angle_gamma 65.22785000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C14 _cell_volume 85.56263016 _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 0.33799528 0.46841934 0.48349383 1 C C1 1 0.33850810 0.74268468 0.20841441 1 C C2 1 0.36991846 0.26021722 0.31436385 1 C C3 1 0.69655624 0.45976571 0.47585447 1 C C4 1 0.66517674 0.94315871 0.36873332 1 C C5 1 1.01282010 0.02042731 0.76175453 1 C C6 1 0.69696328 0.73441913 0.20040240 1 C C7 1 0.37011057 0.57342815 1.00069564 1 C C8 1 1.01718112 1.01847230 0.24312623 1 C C9 1 0.01657172 0.50294764 0.75937830 1 C C10 1 0.66483242 0.62863064 0.68404150 1 C C11 1 1.01818715 0.18459238 0.44029363 1 C C12 1 0.02204523 0.18209588 0.92263138 1 C C13 1 0.01844909 0.69907682 -0.07434541 1

C-193934-9379-48

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.44626000 _cell_length_b 4.57224000 _cell_length_c 6.37918000 _cell_angle_alpha 87.48387000 _cell_angle_beta 101.06090000 _cell_angle_gamma 105.54819000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 67.46031722 _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 0.66482898 0.35372561 0.64188747 1 C C1 1 0.67482027 0.82341478 0.18991817 1 C C2 1 0.88279699 0.13173594 1.30048758 1 C C3 1 0.08559958 0.68128911 0.15495105 1 C C4 1 0.30222215 0.29643142 0.97820120 1 C C5 1 0.20195209 0.30207850 0.76768135 1 C C6 1 0.80410596 0.68470842 0.58992693 1 C C7 1 0.89134656 0.34822332 0.10464213 1 C C8 1 0.45637913 0.13277276 0.44559187 1 C C9 1 0.35886589 0.82654975 0.55555755 1

C-130522-136-30

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43358000 _cell_length_b 3.11945000 _cell_length_c 6.40546000 _cell_angle_alpha 95.60343000 _cell_angle_beta 79.26799000 _cell_angle_gamma 68.30036000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 43.64588783 _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 0.29835119 0.85892161 0.50511964 1 C C1 1 0.96690553 0.85561850 0.17143208 1 C C2 1 0.07921345 0.85091916 0.94909731 1 C C3 1 0.40970650 -0.14399261 0.28292112 1 C C4 1 0.63527949 0.85288867 0.83750691 1 C C5 1 0.74380203 0.85475037 0.61574624 1

C-13655-7913-48

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48450000 _cell_length_b 4.08771000 _cell_length_c 4.67625000 _cell_angle_alpha 83.28582000 _cell_angle_beta 105.37503000 _cell_angle_gamma 90.02485000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 45.45470030 _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 0.10483810 0.86826365 0.61608569 1 C C1 1 0.53253049 0.74914379 0.47237141 1 C C2 1 0.87463209 0.15621945 0.15971180 1 C C3 1 0.26140263 0.68726702 -0.06890853 1 C C4 1 0.76027216 0.46262382 0.92914625 1 C C5 1 0.37368066 0.92987710 0.15744794 1 C C6 1 0.58929320 0.39314710 0.58815290 1 C C7 1 0.04559736 0.22370138 0.50160615 1

C-157674-4910-37

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48133000 _cell_length_b 3.68860000 _cell_length_c 4.89533000 _cell_angle_alpha 67.07298000 _cell_angle_beta 59.49107000 _cell_angle_gamma 70.36138000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 35.00809036 _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 0.78036664 0.52240114 0.42374077 1 C C1 1 0.07033858 0.67935903 0.55496371 1 C C2 1 0.03210607 0.76395249 0.05114642 1 C C3 1 0.75920308 0.16197653 0.12632804 1 C C4 1 0.05507653 0.12450711 0.34856711 1 C C5 1 0.74070369 0.60724490 0.92024565 1

C-80168-1847-40

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.40025000 _cell_length_b 3.39899000 _cell_length_c 5.23045000 _cell_angle_alpha 116.72289000 _cell_angle_beta 116.74007000 _cell_angle_gamma 93.86728000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 45.37818890 _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 0.91762000 0.61740333 0.80740724 1 C C1 1 0.56400511 0.26350939 0.81063561 1 C C2 1 0.14484481 0.36372998 0.36230191 1 C C3 1 0.67128836 0.37104261 0.14891226 1 C C4 1 0.66405285 0.84477275 0.36222433 1 C C5 1 0.31739595 1.01753197 1.15213543 1 C C6 1 0.57113707 0.78988838 0.59721905 1 C C7 1 0.09023206 0.27071728 0.59736747 1

C-145327-8310-35

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47592000 _cell_length_b 4.23351000 _cell_length_c 7.01645000 _cell_angle_alpha 103.90309000 _cell_angle_beta 100.15248000 _cell_angle_gamma 90.00173000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 70.20364069 _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 -0.07475864 0.28328465 0.35380928 1 C C1 1 0.62004541 0.97177248 0.74358461 1 C C2 1 0.86645324 0.55753050 0.23617431 1 C C3 1 0.51980017 0.73207740 0.53850853 1 C C4 1 1.13064786 0.49890877 0.76778377 1 C C5 1 0.40474557 0.75413717 0.31463076 1 C C6 1 0.76952925 0.31734453 0.03833120 1 C C7 1 1.02634246 0.52287253 0.55171139 1 C C8 1 0.38532978 0.08692480 0.27572337 1 C C9 1 0.27623536 0.10806828 0.05168541 1 C C10 1 0.17137673 0.86854769 0.84633696 1 C C11 1 0.65745391 0.34124072 0.82170672 1

C-57162-5454-12

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.48850000 _cell_length_b 3.36422000 _cell_length_c 8.84761000 _cell_angle_alpha 79.03284000 _cell_angle_beta 66.77524000 _cell_angle_gamma 90.00093000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C16 _cell_volume 93.35455990 _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 0.82580275 0.81316030 0.90986738 1 C C1 1 0.49096675 0.30315429 0.58052020 1 C C2 1 0.62323071 0.27739554 0.29434193 1 C C3 1 0.63904557 0.87968630 0.08843533 1 C C4 1 -0.06714756 0.61269972 0.29452143 1 C C5 1 0.63105881 1.01823616 0.69118205 1 C C6 1 0.26214636 0.68912951 0.80927140 1 C C7 1 0.76305180 0.68178666 0.47285964 1 C C8 1 0.49696537 0.46312010 0.90988972 1 C C9 1 0.76911256 0.19232042 0.80235535 1 C C10 1 0.43441216 0.03175832 0.47289832 1 C C11 1 0.89266248 1.00209148 0.17999782 1 C C12 1 0.13062699 0.47745063 0.69147118 1 C C13 1 0.36924708 0.48999196 0.20296986 1 C C14 1 -0.00147926 0.80660575 0.57313793 1 C C15 1 0.32851453 0.21515697 0.08841015 1

C-106844-7188-30

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.95485000 _cell_length_b 4.92553000 _cell_length_c 6.20170000 _cell_angle_alpha 62.78816000 _cell_angle_beta 97.92571000 _cell_angle_gamma 86.54308000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C16 _cell_volume 105.36184212 _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 0.32022236 0.08497790 0.42655543 1 C C1 1 0.73033229 0.47097444 0.30323218 1 C C2 1 0.40589586 0.06690755 0.20135933 1 C C3 1 0.28393019 0.81244252 0.63759647 1 C C4 1 0.19594071 0.84257590 0.14402586 1 C C5 1 0.66791320 0.05921899 0.75849366 1 C C6 1 0.41139667 0.62642298 0.08496225 1 C C7 1 0.57615414 0.24306308 0.51012158 1 C C8 1 -0.02919036 0.26446755 0.25246987 1 C C9 1 0.47571264 0.80946520 0.83659481 1 C C10 1 0.94573012 0.70249308 0.34015162 1 C C11 1 0.89462841 0.09851007 0.94006910 1 C C12 1 0.77036813 0.04215348 0.18844044 1 C C13 1 1.07192306 0.60951955 0.60721519 1 C C14 1 1.02348271 0.39690896 0.83054046 1 C C15 1 0.19647766 0.39199887 1.05741676 1

C-142740-3180-53

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43369000 _cell_length_b 4.22378000 _cell_length_c 4.81578000 _cell_angle_alpha 90.58188000 _cell_angle_beta 75.34964000 _cell_angle_gamma 106.71061000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 45.76642860 _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 0.68283069 0.97993129 0.80804165 1 C C1 1 0.76848979 0.67848073 0.33625066 1 C C2 1 0.46599353 0.61242672 0.87078700 1 C C3 1 0.82072318 0.50521095 0.05526792 1 C C4 1 0.38174575 0.91413798 0.34320569 1 C C5 1 0.32713755 0.08751673 0.62391216 1 C C6 1 0.62481824 0.14053646 1.08363276 1 C C7 1 0.52553837 0.45193463 0.59553235 1

C-157670-1845-23

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47339000 _cell_length_b 5.45941000 _cell_length_c 4.23367000 _cell_angle_alpha 89.98466000 _cell_angle_beta 90.00090000 _cell_angle_gamma 90.01113000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 57.16830172 _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 0.73001511 0.14763524 0.93088300 1 C C1 1 0.22984591 1.04325768 0.77347532 1 C C2 1 0.23037927 0.78135525 0.90994580 1 C C3 1 0.23015547 1.12785340 0.43399700 1 C C4 1 0.73040906 0.52089564 0.26233513 1 C C5 1 0.73059060 0.78129701 0.13164891 1 C C6 1 -0.26982403 0.04144302 0.26230160 1 C C7 1 0.23029203 0.43340848 0.43378407 1 C C8 1 0.73011215 0.41533404 0.93075984 1 C C9 1 1.23010114 0.51939573 0.77314943 1

C-40114-7976-26

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.46348000 _cell_length_b 3.39092000 _cell_length_c 5.83215000 _cell_angle_alpha 78.35897000 _cell_angle_beta 64.97993000 _cell_angle_gamma 68.60285000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 41.03887223 _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 0.63976586 0.87686192 0.79907124 1 C C1 1 0.41272311 0.13405206 0.39797853 1 C C2 1 0.17164267 0.06418198 0.67342033 1 C C3 1 0.02234600 1.16836084 0.27187123 1 C C4 1 0.79445966 0.42436410 0.87094144 1 C C5 1 0.26316470 0.23776950 -0.00351987 1

C-53828-4519-40

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.33615000 _cell_length_b 5.54378000 _cell_length_c 5.80505000 _cell_angle_alpha 54.96906000 _cell_angle_beta 56.85250000 _cell_angle_gamma 80.67216000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 71.78064914 _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 0.75647305 0.08254736 0.30307743 1 C C1 1 0.19380185 0.73836509 0.25877547 1 C C2 1 0.73892594 0.76790486 0.47113138 1 C C3 1 0.37427269 0.21058188 0.43266525 1 C C4 1 0.21899306 0.24958840 -0.01156557 1 C C5 1 0.31197217 0.56296989 0.78807432 1 C C6 1 0.94698441 0.00561461 0.74930745 1 C C7 1 0.49109450 1.03457932 -0.03915173 1 C C8 1 0.46692375 0.52379039 0.23193812 1 C C9 1 -0.07015982 0.69103910 0.91761698 1

C-92111-7590-50

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.45251000 _cell_length_b 4.59199000 _cell_length_c 5.89783000 _cell_angle_alpha 88.72761000 _cell_angle_beta 114.59591000 _cell_angle_gamma 105.49168000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 57.89922220 _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 0.53142435 0.02201081 0.55028149 1 C C1 1 0.50506968 0.30040051 0.88425486 1 C C2 1 0.36247370 0.94892212 0.91776137 1 C C3 1 0.85192908 0.52048304 0.12083102 1 C C4 1 0.78629402 0.54476296 0.54246346 1 C C5 1 0.03561217 0.85708494 0.63559343 1 C C6 1 0.30598062 1.09093904 0.29067508 1 C C7 1 0.96599995 0.86345454 0.06425060 1 C C8 1 0.84680063 0.31746950 0.71804036 1 C C9 1 0.45863911 0.42997253 0.27174533 1

C-47616-513-46

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.42663000 _cell_length_b 6.32030000 _cell_length_c 5.63122000 _cell_angle_alpha 84.09625000 _cell_angle_beta 78.01728000 _cell_angle_gamma 101.31504000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 81.90866300 _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 0.88316672 0.22811536 0.75888870 1 C C1 1 0.53452557 0.05951495 0.30493106 1 C C2 1 -0.04067583 0.94536841 0.33451477 1 C C3 1 0.60248199 0.77381236 -0.12224673 1 C C4 1 0.20927748 0.61475438 0.49864775 1 C C5 1 0.01371766 0.46928277 0.74625563 1 C C6 1 0.28544304 0.38835134 0.13554479 1 C C7 1 0.47632446 0.53327318 0.88846452 1 C C8 1 0.69751880 0.28268458 0.20599352 1 C C9 1 0.16784175 0.88555489 0.85486369 1 C C10 1 0.79750688 0.72137771 0.42936385 1 C C11 1 0.31518208 0.11625297 0.78553706 1

C-184031-5230-42

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48170000 _cell_length_b 3.68855000 _cell_length_c 4.89838000 _cell_angle_alpha 66.79216000 _cell_angle_beta 59.55959000 _cell_angle_gamma 70.31053000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 34.99298617 _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 0.87075558 0.13565337 0.39929192 1 C C1 1 0.88669733 0.68953849 0.60639879 1 C C2 1 0.20269358 0.20234853 1.03465482 1 C C3 1 0.91137670 1.04579256 0.90392313 1 C C4 1 0.16142409 0.29276959 0.52981206 1 C C5 1 0.18638842 0.64857995 0.82785857 1

C-142773-2815-8

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.52284000 _cell_length_b 4.45469000 _cell_length_c 4.30627000 _cell_angle_alpha 76.90953000 _cell_angle_beta 85.37933000 _cell_angle_gamma 97.55614000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 46.42280157 _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 -0.21052360 1.01662025 1.05206818 1 C C1 1 1.15161419 0.32431933 0.53887536 1 C C2 1 0.69045677 0.44514953 0.33894764 1 C C3 1 0.28025917 0.47773620 0.81984991 1 C C4 1 0.63992299 0.78601745 0.30841635 1 C C5 1 0.45247625 0.81731320 0.64182437 1 C C6 1 -0.02317388 0.98447113 0.71885037 1 C C7 1 0.74151961 0.35727832 0.02028721 1

C-126181-8319-55

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48184000 _cell_length_b 4.21855000 _cell_length_c 3.68882000 _cell_angle_alpha 104.91916000 _cell_angle_beta 109.64218000 _cell_angle_gamma 89.94590000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 34.99175629 _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 0.66631774 0.76634843 0.35839449 1 C C1 1 0.46770043 0.84241602 0.96111169 1 C C2 1 0.92583026 0.33779037 0.87247886 1 C C3 1 0.34764189 0.46859341 0.71583748 1 C C4 1 0.14606382 0.54396823 0.31796073 1 C C5 1 0.88893626 -0.02714966 0.80372335 1

C-53820-5674-9

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.21954000 _cell_length_b 2.48124000 _cell_length_c 4.83901000 _cell_angle_alpha 104.90991000 _cell_angle_beta 132.55213000 _cell_angle_gamma 89.96286000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 34.97920522 _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 0.12967858 0.58026004 0.20730685 1 C C1 1 0.47371318 0.90095233 0.84931489 1 C C2 1 0.71316444 0.12547979 0.29530750 1 C C3 1 0.41708527 0.15864897 0.36409623 1 C C4 1 0.00068202 0.70396201 0.45184683 1 C C5 1 0.65618391 0.38120705 0.80988241 1

C-193926-6320-40

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.46729000 _cell_length_b 4.17269000 _cell_length_c 8.51892000 _cell_angle_alpha 90.48152000 _cell_angle_beta 74.44364000 _cell_angle_gamma 90.03723000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 84.48833214 _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 0.22232408 0.17857248 0.62895704 1 C C1 1 0.71481555 0.12318798 -0.04176282 1 C C2 1 0.63265823 0.86151335 0.28028050 1 C C3 1 -0.27791447 1.01319348 0.62930822 1 C C4 1 0.71866213 0.67863047 0.63354755 1 C C5 1 0.21675117 0.12312521 -0.04239028 1 C C6 1 0.13159080 0.36192498 0.28178112 1 C C7 1 0.63016138 0.19584844 0.28338570 1 C C8 1 0.21863156 0.51352598 0.63351858 1 C C9 1 0.13363407 0.69552564 0.27915759 1

C-141057-8821-36

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.37095000 _cell_length_b 4.29858000 _cell_length_c 5.13212000 _cell_angle_alpha 65.18554000 _cell_angle_beta 93.78123000 _cell_angle_gamma 89.88974000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 67.31693820 _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 0.07674779 0.62932237 0.22154776 1 C C1 1 0.03514697 0.33007819 0.49021510 1 C C2 1 1.03582483 0.01576483 0.49020381 1 C C3 1 0.73265071 0.75519057 -0.02724471 1 C C4 1 0.07709328 0.98480183 0.22177688 1 C C5 1 0.34933398 0.23679535 0.00897283 1 C C6 1 0.34957343 0.58998799 1.00894838 1 C C7 1 0.00293062 0.36076710 0.75911772 1 C C8 1 0.73280016 0.10799684 -0.02715080 1 C C9 1 0.00334282 0.71627032 0.75917903 1

C-9603-8567-38

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48278000 _cell_length_b 5.22956000 _cell_length_c 6.35693000 _cell_angle_alpha 102.40400000 _cell_angle_beta 106.41871000 _cell_angle_gamma 110.85311000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 69.25388847 _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 0.17532616 0.94843336 0.85825299 1 C C1 1 0.65255731 0.39805748 0.91666196 1 C C2 1 0.25892370 0.68479873 0.53176368 1 C C3 1 0.21102365 0.12707740 0.69567147 1 C C4 1 1.47119200 0.76125735 0.80076656 1 C C5 1 0.27632610 0.24778445 0.22410996 1 C C6 1 0.58113013 0.77442621 0.21593812 1 C C7 1 0.57472694 0.57102867 0.38621869 1 C C8 1 0.26034463 0.97412435 0.30028874 1 C C9 1 0.32746574 0.58103430 0.95450611 1 C C10 1 0.62919415 0.21441869 0.07446725 1 C C11 1 0.52131249 0.01944400 0.55412989 1

C-148252-2749-42

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47378000 _cell_length_b 3.28894000 _cell_length_c 6.08802000 _cell_angle_alpha 89.98010000 _cell_angle_beta 89.98894000 _cell_angle_gamma 67.86297000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 45.88152380 _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 0.66213692 1.02930215 0.44764694 1 C C1 1 0.16182807 1.02954810 0.58660349 1 C C2 1 1.16187774 0.02949470 0.94765074 1 C C3 1 0.84337946 0.66773688 0.26720259 1 C C4 1 0.48157074 0.39037684 0.26714244 1 C C5 1 0.66204293 1.02943077 0.08659040 1 C C6 1 0.98070461 0.39066006 -0.23282774 1 C C7 1 0.34249474 0.66802922 0.76724704 1

C-40089-3949-22

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.24840000 _cell_length_b 3.64028000 _cell_length_c 3.30104000 _cell_angle_alpha 86.50706000 _cell_angle_beta 101.66608000 _cell_angle_gamma 118.52963000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 43.88832651 _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 0.08125696 0.59674416 0.19273528 1 C C1 1 0.58200559 1.03792299 0.69108694 1 C C2 1 0.58169133 0.65728681 0.69139268 1 C C3 1 0.27424503 0.38331211 0.38530751 1 C C4 1 0.27478085 1.00318412 0.38537773 1 C C5 1 0.77519785 0.44434161 0.88379335 1

C-13694-2590-56

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43058000 _cell_length_b 4.79974000 _cell_length_c 5.89136000 _cell_angle_alpha 103.19396000 _cell_angle_beta 74.33778000 _cell_angle_gamma 70.30028000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 58.31278847 _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 0.73845659 -0.03615955 0.03400321 1 C C1 1 0.73983593 0.29622291 0.69963500 1 C C2 1 0.23946908 0.71282634 0.28344069 1 C C3 1 0.23864716 0.21361055 0.78396590 1 C C4 1 1.23963970 0.04668800 -0.04993612 1 C C5 1 -0.26087246 0.46287884 0.53333373 1 C C6 1 0.24066452 0.54543744 0.44922897 1 C C7 1 0.74005007 0.79608228 0.19952523 1

C-126187-3348-35

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.44138000 _cell_length_b 4.61492000 _cell_length_c 6.33230000 _cell_angle_alpha 93.93759000 _cell_angle_beta 90.50940000 _cell_angle_gamma 105.30357000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 68.62527831 _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 0.22553405 0.56055431 0.32158699 1 C C1 1 0.12442657 0.35123528 0.50227876 1 C C2 1 1.19825426 0.47273098 0.10654761 1 C C3 1 0.29985989 0.68191562 0.92450711 1 C C4 1 0.66768575 0.43177988 0.62317939 1 C C5 1 0.95787541 0.02403256 0.43329611 1 C C6 1 0.03872831 0.15505688 0.02676552 1 C C7 1 0.38370235 0.87845362 0.39816792 1 C C8 1 0.75753683 0.60188082 0.80326445 1 C C9 1 0.46477987 1.00970454 0.99080763 1

C-170340-7457-42

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.42947000 _cell_length_b 5.77943000 _cell_length_c 6.21516000 _cell_angle_alpha 121.86016000 _cell_angle_beta 89.43805000 _cell_angle_gamma 103.34352000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 71.45258912 _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 0.53174951 1.09595763 0.51717867 1 C C1 1 0.79288582 0.62671867 0.58313131 1 C C2 1 0.13083164 0.29570302 0.91716247 1 C C3 1 0.19523349 0.42733657 0.18333255 1 C C4 1 0.32673986 0.69483655 0.71700022 1 C C5 1 0.72787210 0.49495680 0.31695372 1 C C6 1 0.59771347 1.22783801 0.78337792 1 C C7 1 0.39378923 0.82675367 -0.01677512 1 C C8 1 -0.00308040 0.02746542 0.38337482 1 C C9 1 0.92924519 0.89546616 0.11718057 1

C-172933-8739-44

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.42982000 _cell_length_b 2.42993000 _cell_length_c 8.41657000 _cell_angle_alpha 88.80818000 _cell_angle_beta 90.31236000 _cell_angle_gamma 59.98902000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 43.01488529 _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 0.18390490 0.28483031 0.79595679 1 C C1 1 0.79974384 -0.02422789 0.46524580 1 C C2 1 0.05580917 0.31133496 0.13573999 1 C C3 1 0.46581429 0.64251501 0.46415252 1 C C4 1 0.38891692 0.64483304 0.13667145 1 C C5 1 0.85099068 0.95138347 0.79504665 1

C-92128-7037-4

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48070000 _cell_length_b 4.21841000 _cell_length_c 3.68878000 _cell_angle_alpha 75.18950000 _cell_angle_beta 70.34261000 _cell_angle_gamma 90.01249000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 34.98633190 _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 0.64533381 1.03219751 0.70687661 1 C C1 1 0.22353348 0.90120707 0.55018545 1 C C2 1 0.44870303 0.10795301 0.10443244 1 C C3 1 0.19187848 0.53614749 0.62053605 1 C C4 1 0.96758598 0.32973047 1.06626919 1 C C5 1 0.77015393 0.40508256 0.46385215 1

C-40138-885-49

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.22477000 _cell_length_b 3.87331000 _cell_length_c 4.56481000 _cell_angle_alpha 84.72293000 _cell_angle_beta 102.18808000 _cell_angle_gamma 93.23530000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 72.65206626 _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 0.96368200 0.14244866 0.10536402 1 C C1 1 0.36461444 0.74620331 0.21413636 1 C C2 1 -0.25376192 0.36203415 0.45894809 1 C C3 1 0.72196009 0.38540141 -0.03143438 1 C C4 1 0.17499837 0.93089426 0.65992140 1 C C5 1 0.59628184 0.51865812 1.18443252 1 C C6 1 0.37622320 0.73427266 0.53684034 1 C C7 1 0.16312649 0.94341692 -0.01843058 1 C C8 1 0.61580946 0.48802333 0.67501608 1 C C9 1 0.97664063 1.13321698 0.42885615 1

C-57115-1468-17

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.46288000 _cell_length_b 4.24784000 _cell_length_c 4.24871000 _cell_angle_alpha 100.42320000 _cell_angle_beta 89.99759000 _cell_angle_gamma 90.00043000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 43.71616959 _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 0.15958265 0.12187355 0.39736056 1 C C1 1 0.65951545 0.28555992 0.56124377 1 C C2 1 -0.20962555 0.28367677 -0.07446353 1 C C3 1 0.40961853 0.77223207 0.91069081 1 C C4 1 1.03213752 0.75830448 0.39936053 1 C C5 1 0.53215642 0.64965576 0.55895746 1 C C6 1 0.29037697 0.12421199 0.03306939 1 C C7 1 0.90965130 0.63612637 0.04756172 1

C-53810-7621-4

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.45711000 _cell_length_b 3.39262000 _cell_length_c 5.33105000 _cell_angle_alpha 97.63709000 _cell_angle_beta 89.99188000 _cell_angle_gamma 69.17331000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 41.11380930 _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 0.48919530 0.02028702 0.18449609 1 C C1 1 0.05872446 -0.11760761 0.50540738 1 C C2 1 0.52389769 0.96018351 0.90850576 1 C C3 1 0.89027743 0.22015053 0.31255672 1 C C4 1 1.03251588 0.94268594 0.78170005 1 C C5 1 0.65773964 0.68081641 0.37835930 1

C-80191-3962-17

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48649000 _cell_length_b 5.31213000 _cell_length_c 4.76214000 _cell_angle_alpha 87.89039000 _cell_angle_beta 121.52350000 _cell_angle_gamma 117.88354000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 45.55684627 _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 0.53331717 0.39173077 0.07551825 1 C C1 1 0.09929232 0.92481805 0.10768224 1 C C2 1 0.79431571 0.69452426 0.53391133 1 C C3 1 1.07412571 0.69954585 0.30858415 1 C C4 1 0.37904289 0.92995638 0.88231435 1 C C5 1 0.45585871 0.34746808 0.54198086 1 C C6 1 0.64008420 0.23290970 0.34080625 1 C C7 1 0.71780608 0.27724581 0.87442478 1

C-193948-359-34

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.51831000 _cell_length_b 3.51694000 _cell_length_c 3.32038000 _cell_angle_alpha 90.00289000 _cell_angle_beta 90.00990000 _cell_angle_gamma 59.96060000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 35.56681003 _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 1.21406442 0.65677282 0.73546844 1 C C1 1 0.67831847 0.42488925 0.56989896 1 C C2 1 0.67846009 0.12093074 0.23540571 1 C C3 1 0.21417365 0.35288744 0.06993474 1 C C4 1 0.91046538 0.65675347 0.40306694 1 C C5 1 -0.01802711 0.12103239 0.90306521 1

C-170908-5383-54

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.50374000 _cell_length_b 6.72780000 _cell_length_c 6.60733000 _cell_angle_alpha 120.15164000 _cell_angle_beta 79.08182000 _cell_angle_gamma 89.99908000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C16 _cell_volume 93.90210840 _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 0.59570443 0.27581905 0.15212040 1 C C1 1 0.82171143 0.97869667 0.69214628 1 C C2 1 0.22012044 0.79902088 0.89424238 1 C C3 1 0.97491397 0.09893827 0.38465939 1 C C4 1 0.35276677 0.63698783 0.63602371 1 C C5 1 0.55125893 1.07992892 0.23241450 1 C C6 1 0.05259584 0.65109101 0.23139800 1 C C7 1 0.30430190 0.88132556 0.72672237 1 C C8 1 0.90376634 0.50702608 0.53307790 1 C C9 1 -0.13158999 0.33032830 0.60458552 1 C C10 1 0.95256082 0.90751708 0.43566725 1 C C11 1 0.65312668 0.82836612 0.02781499 1 C C12 1 0.62817278 0.62996006 0.07957991 1 C C13 1 0.72088647 0.21907513 0.89329900 1 C C14 1 1.03697262 0.42990672 0.26929795 1 C C15 1 0.74410029 0.39473063 0.84684615 1

C-152589-5332-25

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48471000 _cell_length_b 5.48679000 _cell_length_c 4.59927000 _cell_angle_alpha 69.48092000 _cell_angle_beta 105.66378000 _cell_angle_gamma 89.97879000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 56.22856582 _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 0.38677624 0.63707480 1.01224309 1 C C1 1 0.41300443 0.35167451 0.06110070 1 C C2 1 1.12865379 0.39688845 0.49429227 1 C C3 1 0.29769923 0.20742811 0.83060586 1 C C4 1 0.57889827 0.57176230 0.39546950 1 C C5 1 0.03912850 0.96880394 0.31232220 1 C C6 1 0.84825069 0.03318533 -0.07005603 1 C C7 1 1.01541409 0.25334306 0.26381818 1 C C8 1 -0.19533789 0.78498774 -0.15215295 1 C C9 1 0.62104524 0.82113685 0.47676469 1

C-170892-2455-42

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.51055000 _cell_length_b 4.29737000 _cell_length_c 6.39776000 _cell_angle_alpha 81.31823000 _cell_angle_beta 86.62731000 _cell_angle_gamma 92.99404000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 67.98411429 _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 0.73197732 0.37418824 0.65847003 1 C C1 1 0.67935071 1.02328758 0.34674214 1 C C2 1 0.70417238 0.05481846 0.58480955 1 C C3 1 0.21190209 0.16965891 0.22985208 1 C C4 1 0.25543252 0.56644600 0.58664686 1 C C5 1 0.63269438 0.62509242 -0.01218053 1 C C6 1 0.69741373 0.31722277 0.89963879 1 C C7 1 0.42853734 0.51272616 0.21077901 1 C C8 1 0.15473939 0.81714629 0.91726142 1 C C9 1 0.18769014 0.13735518 0.99040702 1 C C10 1 0.46316436 0.68080362 0.36367388 1 C C11 1 0.19445275 0.87417187 0.67529936 1

C-189726-6424-3

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.42658000 _cell_length_b 4.22805000 _cell_length_c 4.22975000 _cell_angle_alpha 93.42835000 _cell_angle_beta 89.92375000 _cell_angle_gamma 89.88849000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 43.31818202 _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 0.42108714 0.18655847 0.81756739 1 C C1 1 0.42181796 0.53660347 -0.12110420 1 C C2 1 0.92174745 0.67949330 0.73587302 1 C C3 1 0.42243915 0.59819983 0.22886684 1 C C4 1 0.92222616 0.61867455 0.38609203 1 C C5 1 -0.07864337 0.02937767 0.79672302 1

C-28236-2280-9

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.42775000 _cell_length_b 3.77587000 _cell_length_c 6.06319000 _cell_angle_alpha 87.58156000 _cell_angle_beta 103.42251000 _cell_angle_gamma 126.06089000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 43.38710525 _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 0.89777946 0.33686141 0.66907636 1 C C1 1 0.56368349 0.44658221 0.78079772 1 C C2 1 0.56340653 0.77964698 0.11406521 1 C C3 1 0.56353395 0.11310931 0.44743242 1 C C4 1 0.89761450 0.67003748 1.00241044 1 C C5 1 -0.10253932 0.00323591 0.33567864 1

C-136223-1797-15

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.61043000 _cell_length_b 3.67774000 _cell_length_c 4.65041000 _cell_angle_alpha 113.30212000 _cell_angle_beta 105.46111000 _cell_angle_gamma 89.99387000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 39.23970800 _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 0.43178201 -0.01314017 0.44095005 1 C C1 1 0.26299867 0.32545700 0.11797996 1 C C2 1 0.26325879 0.95108127 0.11832596 1 C C3 1 0.43167226 0.61209175 0.44101872 1 C C4 1 0.14836116 0.52264662 0.88617019 1 C C5 1 0.54896822 0.41623913 0.67397092 1

C-106859-2905-17

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47383000 _cell_length_b 4.94545000 _cell_length_c 4.11744000 _cell_angle_alpha 89.99058000 _cell_angle_beta 89.95936000 _cell_angle_gamma 59.97090000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 43.61200319 _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 0.10601252 0.82728884 0.24122489 1 C C1 1 0.10606577 0.32720818 0.61619287 1 C C2 1 0.10601252 0.32728884 0.24122489 1 C C3 1 1.10606577 0.82720818 0.61619287 1 C C4 1 0.77257827 0.66057114 0.74122654 1 C C5 1 0.77275610 1.16061884 0.11619856 1 C C6 1 0.77275610 0.66061884 0.11619856 1 C C7 1 0.77257827 0.16057114 0.74122654 1

C-170882-2973-16

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.75687000 _cell_length_b 4.41751000 _cell_length_c 6.27448000 _cell_angle_alpha 83.84126000 _cell_angle_beta 117.87113000 _cell_angle_gamma 93.86382000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C16 _cell_volume 115.85964026 _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 0.77414763 0.36457000 0.43975067 1 C C1 1 0.39445150 0.77212314 0.82087257 1 C C2 1 0.64747062 0.16231300 0.56222191 1 C C3 1 0.39441804 0.10342958 0.82136830 1 C C4 1 0.00987143 0.59502226 0.21624598 1 C C5 1 -0.08294078 0.81087033 0.30617592 1 C C6 1 0.64808735 0.83312166 0.56669765 1 C C7 1 0.27164147 0.57140775 0.95040303 1 C C8 1 0.92390926 0.32568223 0.29208908 1 C C9 1 0.27093804 0.24209412 0.95358650 1 C C10 1 0.52129790 0.63360390 0.69350261 1 C C11 1 0.77262871 0.68691013 0.44627507 1 C C12 1 0.99762623 0.07917786 0.22478787 1 C C13 1 1.14900134 1.03939250 1.07890138 1 C C14 1 0.15220115 0.71776614 0.07427956 1 C C15 1 0.52115221 0.30258359 0.69232649 1

C-189722-5605-4

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.50259000 _cell_length_b 5.06301000 _cell_length_c 7.28937000 _cell_angle_alpha 94.89178000 _cell_angle_beta 84.22492000 _cell_angle_gamma 114.48952000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C14 _cell_volume 83.52846172 _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 0.37373388 0.26536609 0.84299072 1 C C1 1 0.74402585 0.95178792 0.59044412 1 C C2 1 -0.10799659 0.51825027 0.31074747 1 C C3 1 -0.03558020 0.11381234 0.41686259 1 C C4 1 0.43961804 0.04753514 0.29259685 1 C C5 1 0.61761802 0.70310622 0.07296795 1 C C6 1 0.64192449 0.78918823 0.88435773 1 C C7 1 0.49046519 0.64535696 0.58894343 1 C C8 1 0.30336944 0.45895335 0.42245018 1 C C9 1 0.34657521 0.35519775 1.05094790 1 C C10 1 0.15492838 0.76787134 0.19227167 1 C C11 1 0.76773035 0.06980848 0.78989761 1 C C12 1 0.73803946 0.28477274 0.15962116 1 C C13 1 0.52895569 0.55531446 0.76132633 1

C-80186-3462-26

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.75362000 _cell_length_b 6.46589000 _cell_length_c 4.06323000 _cell_angle_alpha 113.48719000 _cell_angle_beta 101.84040000 _cell_angle_gamma 118.33418000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 87.97184015 _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 0.62755805 0.13031992 0.75381957 1 C C1 1 0.30689972 0.30929668 0.11684050 1 C C2 1 0.45150147 0.79923344 0.09505069 1 C C3 1 0.19279090 0.43377888 0.36265214 1 C C4 1 0.83943283 0.34243579 0.17894121 1 C C5 1 0.66925277 0.43403003 0.36431207 1 C C6 1 0.79181412 0.63967041 0.77490366 1 C C7 1 0.48225585 0.63910327 0.77551996 1 C C8 1 0.74122313 0.00537229 0.50794521 1 C C9 1 1.14203419 0.79892762 0.09542413 1 C C10 1 0.09470780 0.09654226 0.69130927 1 C C11 1 0.26471787 0.00457523 0.50626648 1

C-92140-8673-23

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.45792000 _cell_length_b 6.33835000 _cell_length_c 7.07335000 _cell_angle_alpha 118.03777000 _cell_angle_beta 76.72956000 _cell_angle_gamma 97.09270000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C14 _cell_volume 94.65114581 _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 0.73725059 0.62933527 0.57782592 1 C C1 1 0.48342044 0.52873306 0.22135335 1 C C2 1 0.02694374 0.40117898 0.11983061 1 C C3 1 0.33032003 0.66451684 0.47097581 1 C C4 1 0.70406851 0.08476205 0.81452801 1 C C5 1 0.39758681 0.90712131 0.47051254 1 C C6 1 0.59403893 0.38975249 0.57114911 1 C C7 1 0.68360832 0.83030134 0.81508648 1 C C8 1 -0.11564422 0.04913379 0.57740035 1 C C9 1 0.12293708 0.81912729 0.92801066 1 C C10 1 0.49259297 0.79111549 0.22080158 1 C C11 1 1.04046524 0.28253219 0.57135138 1 C C12 1 0.15051659 1.20873806 -0.07261366 1 C C13 1 1.05173147 0.81689014 0.11951804 1

C-141037-8469-27

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.44660000 _cell_length_b 3.64381000 _cell_length_c 9.11359000 _cell_angle_alpha 106.03768000 _cell_angle_beta 66.26316000 _cell_angle_gamma 109.59495000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 69.12023988 _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 0.46196415 0.97285056 0.91644985 1 C C1 1 0.67422491 0.14972057 0.16704007 1 C C2 1 0.62457931 0.40956427 0.95422373 1 C C3 1 0.15995405 0.92412563 0.10149878 1 C C4 1 1.13914134 0.60692845 0.67481960 1 C C5 1 0.99941863 0.48739546 0.06326643 1 C C6 1 0.47548801 0.28841938 0.34375966 1 C C7 1 0.72057205 0.52940361 0.59446417 1 C C8 1 0.94764281 0.74756851 0.85104252 1 C C9 1 -0.10781137 0.36361566 0.42419701 1

C-13661-7792-20

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.58098000 _cell_length_b 4.64230000 _cell_length_c 5.51531000 _cell_angle_alpha 78.21958000 _cell_angle_beta 131.92485000 _cell_angle_gamma 101.27929000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 47.97223412 _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 0.60267847 0.19687454 0.15612152 1 C C1 1 0.52168407 0.41075642 0.67886825 1 C C2 1 0.96822784 0.47335603 0.31158703 1 C C3 1 0.60597133 -0.05687982 0.33260558 1 C C4 1 0.88473810 0.94042443 0.65800490 1 C C5 1 0.33919457 0.65738453 0.19291620 1 C C6 1 -0.11353281 0.68693962 0.83444351 1 C C7 1 0.15016903 0.22647615 0.79752471 1

C-28224-863-19

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48744000 _cell_length_b 3.60365000 _cell_length_c 7.31265000 _cell_angle_alpha 82.83676000 _cell_angle_beta 99.80584000 _cell_angle_gamma 110.20370000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 60.46364281 _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 0.64372848 0.79511148 0.30567900 1 C C1 1 0.47618162 0.00070975 0.76653212 1 C C2 1 0.90851007 0.62024327 0.00977160 1 C C3 1 0.88692158 0.23472004 0.35117769 1 C C4 1 0.04612407 0.01478287 0.89196632 1 C C5 1 0.27733679 0.43075009 0.93540803 1 C C6 1 1.01854344 0.63511040 0.21419272 1 C C7 1 0.51344602 0.39256778 0.44355911 1 C C8 1 0.24866168 0.58406305 0.72434367 1 C C9 1 0.61841604 0.39736817 0.64930784 1

C-96694-8817-46

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.42523000 _cell_length_b 4.21466000 _cell_length_c 4.86654000 _cell_angle_alpha 89.87105000 _cell_angle_beta 60.12963000 _cell_angle_gamma 89.92283000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 43.13512917 _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 0.69090874 0.06027097 0.89060830 1 C C1 1 0.10030651 0.65123447 0.48116170 1 C C2 1 0.10373510 0.56377734 0.97783676 1 C C3 1 0.75653464 0.62334740 0.32524184 1 C C4 1 0.75232474 0.71257113 0.82887064 1 C C5 1 0.16143668 0.21605729 -0.08056244 1

C-41273-2006-36

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47092000 _cell_length_b 3.36553000 _cell_length_c 5.96772000 _cell_angle_alpha 69.37900000 _cell_angle_beta 101.91056000 _cell_angle_gamma 68.45786000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 39.86181222 _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 0.18965425 0.55396464 0.86158353 1 C C1 1 0.53887966 0.73666593 0.74096589 1 C C2 1 0.22033411 0.09593164 0.46743196 1 C C3 1 1.21106092 0.90707662 0.25982826 1 C C4 1 0.50382673 0.19842148 0.13547736 1 C C5 1 0.51272422 0.38763070 0.34311111 1

C-152591-5216-13

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.42508000 _cell_length_b 4.21971000 _cell_length_c 4.22331000 _cell_angle_alpha 91.46800000 _cell_angle_beta 89.99643000 _cell_angle_gamma 90.05204000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 43.20349616 _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 0.75348741 0.85897827 0.10924594 1 C C1 1 0.25348621 0.83458302 0.95260292 1 C C2 1 0.75532119 0.26903886 0.51930765 1 C C3 1 0.75512896 0.92032603 0.45813582 1 C C4 1 0.25540940 0.42555021 0.54442357 1 C C5 1 0.25475313 0.77422520 0.60423630 1

C-56499-9815-14

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.52742000 _cell_length_b 4.71032000 _cell_length_c 4.79306000 _cell_angle_alpha 77.15867000 _cell_angle_beta 63.21988000 _cell_angle_gamma 101.77044000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 46.53636199 _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 0.35242873 0.94150712 0.83508232 1 C C1 1 0.43197082 0.27334976 0.13166648 1 C C2 1 0.46712987 0.50004737 0.24327328 1 C C3 1 1.29673953 0.95146367 0.32406330 1 C C4 1 0.60268245 0.82174838 0.05085149 1 C C5 1 0.54753323 0.83237673 0.53974246 1 C C6 1 0.30942686 0.47409958 0.59649142 1 C C7 1 0.59031911 0.30081659 0.77826044 1

C-107771-927-47

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48513000 _cell_length_b 4.84380000 _cell_length_c 6.49637000 _cell_angle_alpha 89.99660000 _cell_angle_beta 90.00795000 _cell_angle_gamma 120.86952000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 67.12192306 _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 0.53669764 0.24492157 0.36202663 1 C C1 1 0.53655076 0.24461460 0.60060204 1 C C2 1 0.53666680 0.74472101 0.39900656 1 C C3 1 0.00986995 0.21734745 -0.07952907 1 C C4 1 0.73287022 0.94072277 0.07555263 1 C C5 1 0.00977897 0.71737209 0.07917504 1 C C6 1 0.85918494 0.56745661 0.70298431 1 C C7 1 0.85929986 0.06754218 0.29663057 1 C C8 1 0.88496922 0.09279207 0.69350060 1 C C9 1 0.88496683 0.59288511 0.30612745 1 C C10 1 0.73292623 0.44069247 0.92408795 1 C C11 1 0.53653898 0.74485036 0.63758948 1

C-130546-1595-35

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.44813000 _cell_length_b 5.70664000 _cell_length_c 5.57999000 _cell_angle_alpha 117.56687000 _cell_angle_beta 102.69657000 _cell_angle_gamma 102.38084000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 62.75014050 _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 0.25446268 0.50821725 0.50880939 1 C C1 1 0.25550961 0.94918229 1.06865544 1 C C2 1 1.09777635 0.07513738 0.62932111 1 C C3 1 0.76143121 0.02381294 0.00377019 1 C C4 1 0.76039396 0.58277908 0.44388009 1 C C5 1 -0.27519886 0.14140964 -0.18226655 1 C C6 1 0.91488666 0.45661543 -0.11724414 1 C C7 1 0.20203958 0.74634734 0.16707126 1 C C8 1 0.28743096 0.39025495 0.69434993 1 C C9 1 0.81032545 0.78541049 0.34532588 1

C-47664-5276-59

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43091000 _cell_length_b 4.20485000 _cell_length_c 5.88664000 _cell_angle_alpha 104.70976000 _cell_angle_beta 101.41257000 _cell_angle_gamma 90.17262000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 56.95802380 _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 0.45253682 -0.05666565 -0.11096794 1 C C1 1 1.12361053 0.76875716 0.39356406 1 C C2 1 0.12372120 0.10192450 0.39256034 1 C C3 1 0.62359446 0.26878214 0.39354866 1 C C4 1 0.95237265 0.11011219 -0.11007814 1 C C5 1 0.95257891 0.44336253 0.88915292 1 C C6 1 0.62372143 0.60194454 0.39257917 1 C C7 1 0.45239619 0.61015859 0.89003483 1

C-152607-7999-24

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.49025000 _cell_length_b 3.59479000 _cell_length_c 4.34958000 _cell_angle_alpha 84.28264000 _cell_angle_beta 106.65279000 _cell_angle_gamma 110.32707000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 34.98094050 _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 0.81111137 0.25363634 0.24881774 1 C C1 1 0.62375553 0.25398595 0.87249013 1 C C2 1 0.25396739 0.51371782 0.87268094 1 C C3 1 0.72845860 -0.11685346 0.45448152 1 C C4 1 0.44206676 0.51349972 0.24899528 1 C C5 1 0.33563675 0.88301342 0.66700069 1

C-126159-6870-8

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47819000 _cell_length_b 2.47797000 _cell_length_c 6.77951000 _cell_angle_alpha 89.97904000 _cell_angle_beta 111.43087000 _cell_angle_gamma 120.02975000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 32.68011883 _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 0.89808012 0.50611958 0.17289148 1 C C1 1 0.78560490 -0.05143922 0.83862363 1 C C2 1 0.33991805 0.22529670 0.75454450 1 C C3 1 0.00460400 0.05760114 0.50360521 1 C C4 1 1.12051545 1.11712181 0.08951275 1 C C5 1 0.22636308 0.66903010 0.42014083 1

C-40097-8776-48

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.54419000 _cell_length_b 2.45850000 _cell_length_c 6.23050000 _cell_angle_alpha 78.97360000 _cell_angle_beta 100.20535000 _cell_angle_gamma 88.45186000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 37.57158796 _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 0.42492266 0.62907192 0.56230416 1 C C1 1 0.17598437 0.86721578 0.08372127 1 C C2 1 0.60988606 0.94983417 0.92303098 1 C C3 1 0.54634828 0.51562259 0.79189193 1 C C4 1 0.36323323 0.18805514 0.44505561 1 C C5 1 0.23994429 0.30081941 0.21519655 1

C-141018-4458-20

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47353000 _cell_length_b 4.23500000 _cell_length_c 5.45917000 _cell_angle_alpha 89.98827000 _cell_angle_beta 89.99863000 _cell_angle_gamma 90.00412000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 57.18698560 _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 -0.31361277 0.26752050 -0.13859414 1 C C1 1 0.68643253 -0.07166862 0.46872256 1 C C2 1 1.18637302 0.43927914 0.46747396 1 C C3 1 0.68640529 0.79045470 0.20714095 1 C C4 1 0.68669731 0.92788655 0.94561863 1 C C5 1 1.18640336 0.77093158 0.57340771 1 C C6 1 0.68638640 0.26781049 0.55432008 1 C C7 1 0.18667679 0.77067932 0.84068440 1 C C8 1 0.18635815 0.43913396 -0.05282861 1 C C9 1 0.18628262 0.56928898 0.20721737 1

C-106873-5485-32

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.00736000 _cell_length_b 4.00903000 _cell_length_c 4.00791000 _cell_angle_alpha 105.35742000 _cell_angle_beta 117.97413000 _cell_angle_gamma 105.47781000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 48.71142736 _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 0.20207419 0.68803635 0.30577894 1 C C1 1 0.57255245 0.68805634 0.67619775 1 C C2 1 0.70215038 0.98780525 0.10549763 1 C C3 1 0.07263430 -0.01215286 0.47596784 1 C C4 1 -0.12730997 0.28793263 -0.02400802 1 C C5 1 0.37263295 -0.01190139 0.17623222 1 C C6 1 0.50226246 0.28792885 0.60553247 1 C C7 1 0.00221574 -0.01181397 0.80582007 1

C-189724-308-19

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.50106000 _cell_length_b 4.25469000 _cell_length_c 7.93305000 _cell_angle_alpha 96.82171000 _cell_angle_beta 77.33993000 _cell_angle_gamma 87.40224000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C14 _cell_volume 81.55980996 _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 0.87128479 0.07420736 0.98539577 1 C C1 1 -0.02228193 0.55435025 0.80823839 1 C C2 1 0.06583741 0.45247753 0.61509815 1 C C3 1 0.56631632 0.62046100 0.55108423 1 C C4 1 0.30865218 0.13842078 0.54463180 1 C C5 1 0.86866783 0.44005875 0.98184682 1 C C6 1 0.04370331 0.87976767 0.81570233 1 C C7 1 1.15725358 0.13882952 0.26531864 1 C C8 1 0.19139025 0.50982875 0.26518716 1 C C9 1 0.30362661 0.59299513 0.07941968 1 C C10 1 0.30083130 0.96760171 1.08095829 1 C C11 1 0.58133623 1.02908780 0.35822536 1 C C12 1 0.35497361 -0.07143068 0.65205447 1 C C13 1 0.63354641 0.65959282 0.35786702 1

C-28236-2280-32

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.42736000 _cell_length_b 5.85119000 _cell_length_c 5.46671000 _cell_angle_alpha 106.24011000 _cell_angle_beta 85.75002000 _cell_angle_gamma 114.17866000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 67.93309624 _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 0.73744721 0.97108742 0.28673472 1 C C1 1 0.62735487 0.36059430 0.27232940 1 C C2 1 0.85132679 0.55382493 0.11868377 1 C C3 1 0.32546519 0.49711135 0.94153776 1 C C4 1 0.00362980 0.24237662 0.30280939 1 C C5 1 0.11020725 0.83706416 0.25210514 1 C C6 1 1.06809761 0.21466676 0.80292434 1 C C7 1 0.44048682 0.08046662 0.76812817 1 C C8 1 0.17360092 0.81043943 0.75803076 1 C C9 1 0.54943923 0.69249091 0.79017184 1

C-106837-6296-52

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48523000 _cell_length_b 4.08722000 _cell_length_c 4.67925000 _cell_angle_alpha 83.31504000 _cell_angle_beta 105.34444000 _cell_angle_gamma 90.00802000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 45.50102775 _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 0.23022747 0.39387605 0.13673355 1 C C1 1 0.84888184 0.86271012 0.36545748 1 C C2 1 0.06088157 0.32581605 0.79555768 1 C C3 1 1.00389979 0.68128618 0.68025174 1 C C4 1 0.73108640 0.62037288 0.13853970 1 C C5 1 0.35020137 0.08747887 0.36781091 1 C C6 1 0.51909874 0.15626551 0.70926642 1 C C7 1 0.57486352 0.80039394 0.82377121 1