Datasets:

albertvillanova

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carbon_24

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C-113074-1713-25

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.45613000 _cell_length_b 3.66451000 _cell_length_c 6.46481000 _cell_angle_alpha 74.04291000 _cell_angle_beta 100.96959000 _cell_angle_gamma 109.56438000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 52.40387261 _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 0.69781025 0.29328703 0.69414061 1 C C1 1 0.64297511 0.81261241 0.06810106 1 C C2 1 0.42982272 0.18867433 0.26371619 1 C C3 1 0.20380802 0.78804958 0.21342636 1 C C4 1 0.15025779 0.30658445 0.58739186 1 C C5 1 0.79376958 0.24965723 0.93051109 1 C C6 1 0.05384903 0.35103200 0.35092939 1 C C7 1 0.41870421 0.41266786 0.01754354 1

C-145346-824-49

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.46452000 _cell_length_b 6.20141000 _cell_length_c 7.58176000 _cell_angle_alpha 60.00413000 _cell_angle_beta 80.59382000 _cell_angle_gamma 66.53216000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C16 _cell_volume 91.96175571 _cell_formula_units_Z 16 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C C0 1 1.23771507 -0.15011737 0.42103939 1 C C1 1 0.48402015 -0.05768827 0.74112222 1 C C2 1 0.42320206 0.48936388 0.77309654 1 C C3 1 0.47695458 0.54241747 0.55755412 1 C C4 1 0.32361767 1.01812007 0.91224683 1 C C5 1 0.76192193 0.62925195 0.81641425 1 C C6 1 0.51642267 0.72795667 0.11184559 1 C C7 1 0.96642138 0.12164430 0.41953431 1 C C8 1 0.94089325 0.27018723 0.17674067 1 C C9 1 0.57902802 0.15460266 0.13069114 1 C C10 1 -0.26523935 0.54701696 0.03298726 1 C C11 1 1.00244969 0.67473736 0.24560370 1 C C12 1 0.37681836 0.16070107 0.52063679 1 C C13 1 0.10673455 0.45136657 0.48209890 1 C C14 1 0.76493328 0.88525304 0.29795493 1 C C15 1 -0.34119260 0.17853031 0.92180056 1

C-177256-4099-55

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.53070000 _cell_length_b 4.15959000 _cell_length_c 4.78520000 _cell_angle_alpha 89.98526000 _cell_angle_beta 74.83714000 _cell_angle_gamma 89.95605000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 48.61858120 _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 0.66429118 0.83332480 0.66275682 1 C C1 1 0.38953588 0.48192480 0.20895749 1 C C2 1 0.53450309 0.33329975 0.91938127 1 C C3 1 0.53392609 0.00102185 0.92032246 1 C C4 1 0.80857409 0.98194237 0.37311829 1 C C5 1 0.38835691 0.85215768 0.20965868 1 C C6 1 0.66449574 0.50101985 0.66189958 1 C C7 1 0.80977312 0.35221159 0.37233621 1

C-28232-5757-39

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.46513000 _cell_length_b 3.38853000 _cell_length_c 5.26636000 _cell_angle_alpha 88.04709000 _cell_angle_beta 89.98940000 _cell_angle_gamma 111.32878000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 40.95025585 _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 0.58362943 0.12064483 0.12404697 1 C C1 1 0.17557239 0.30397680 -0.00160297 1 C C2 1 0.54783968 1.04886939 0.39880490 1 C C3 1 -0.00862165 -0.06226755 0.79997954 1 C C4 1 0.02975067 1.01089896 0.52522929 1 C C5 1 0.39926539 0.75393837 0.92531727 1

C-57142-7457-43

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.60590000 _cell_length_b 4.77107000 _cell_length_c 4.94231000 _cell_angle_alpha 121.11852000 _cell_angle_beta 90.23594000 _cell_angle_gamma 106.53444000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 49.56663883 _cell_formula_units_Z 8 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C C0 1 1.02549259 0.47999037 0.72820126 1 C C1 1 0.29337113 1.03205357 0.25459149 1 C C2 1 0.18868281 0.82504348 0.90085457 1 C C3 1 0.29336305 0.03204857 0.75461154 1 C C4 1 0.92104035 0.27294937 0.37474814 1 C C5 1 -0.07898620 0.27294697 0.87476147 1 C C6 1 0.02572498 0.48004333 0.22821950 1 C C7 1 0.18892289 0.82508625 0.40087033 1

C-80199-6032-30

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.42792000 _cell_length_b 4.15590000 _cell_length_c 6.26287000 _cell_angle_alpha 75.26776000 _cell_angle_beta 101.11696000 _cell_angle_gamma 90.08294000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 59.89382076 _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 0.39794424 0.42634419 0.55957703 1 C C1 1 0.05087395 0.57254739 0.86363215 1 C C2 1 0.74716481 0.93979429 0.25212131 1 C C3 1 0.72436194 0.60811220 0.20849497 1 C C4 1 0.94987917 0.46878654 0.66052405 1 C C5 1 0.27977916 0.41975685 0.31908241 1 C C6 1 0.60368979 0.61097213 0.96603400 1 C C7 1 0.26230574 1.08445630 0.27957758 1

C-40124-9886-35

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48082000 _cell_length_b 3.68915000 _cell_length_c 4.21819000 _cell_angle_alpha 75.05282000 _cell_angle_beta 89.95279000 _cell_angle_gamma 70.31988000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 34.96296031 _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 0.36163218 0.51188022 0.70389207 1 C C1 1 0.78338054 0.66819245 0.83496907 1 C C2 1 -0.09651484 0.42317012 0.20845483 1 C C3 1 1.10431438 0.02576743 0.13261352 1 C C4 1 0.32494633 0.58040696 0.33911769 1 C C5 1 0.58436151 0.06609712 0.91030502 1

C-170884-261-47

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.50331000 _cell_length_b 4.84711000 _cell_length_c 6.82619000 _cell_angle_alpha 109.80504000 _cell_angle_beta 87.08268000 _cell_angle_gamma 118.11162000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 68.14263765 _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 0.98248348 0.23826082 0.61773085 1 C C1 1 0.12254886 0.84455687 0.06192147 1 C C2 1 -0.08488760 0.19071955 0.38161990 1 C C3 1 0.17725110 0.48097346 0.30124312 1 C C4 1 0.21587780 -0.02029465 0.29552367 1 C C5 1 0.70789019 0.46464282 0.97084186 1 C C6 1 0.75619494 0.95842130 0.97603480 1 C C7 1 1.07694715 0.33628163 0.04749963 1 C C8 1 0.63097081 0.42220549 0.73395370 1 C C9 1 0.77054409 0.77386773 0.75341194 1 C C10 1 0.86783450 0.69713390 0.37740439 1 C C11 1 -0.15673070 0.88626107 0.59958495 1

C-141045-9787-40

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.40402000 _cell_length_b 3.31205000 _cell_length_c 10.64239000 _cell_angle_alpha 115.03726000 _cell_angle_beta 83.26383000 _cell_angle_gamma 111.72198000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 71.24504607 _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 0.62784699 0.66871828 0.42340796 1 C C1 1 -0.18090772 0.73485088 0.09995667 1 C C2 1 0.16850811 0.22733914 0.89059279 1 C C3 1 0.52993921 0.73746944 0.67867521 1 C C4 1 0.27286524 -0.03512915 0.42539109 1 C C5 1 1.07403734 0.89688203 0.74935010 1 C C6 1 0.72163897 0.40136993 -0.04110097 1 C C7 1 0.47116667 0.47053138 0.53067511 1 C C8 1 0.36638350 0.89747973 0.17035803 1 C C9 1 0.42777688 0.16353853 0.31836442 1

C-9618-6957-61

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.41296000 _cell_length_b 3.40976000 _cell_length_c 7.73051000 _cell_angle_alpha 115.29683000 _cell_angle_beta 99.49966000 _cell_angle_gamma 97.13338000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 78.28491004 _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 0.32697438 0.24447470 0.62683087 1 C C1 1 0.68069675 0.83994609 0.15982647 1 C C2 1 0.32806184 0.48224212 0.15290993 1 C C3 1 0.14703084 0.20760394 0.93528942 1 C C4 1 0.64054139 0.71644831 0.95324151 1 C C5 1 1.33998857 0.35570809 0.82757738 1 C C6 1 0.74152395 0.58241552 0.46440195 1 C C7 1 0.64371674 0.56439422 0.63246695 1 C C8 1 0.46466944 0.23178581 0.27055297 1 C C9 1 0.83292656 0.85272579 0.84224436 1 C C10 1 0.05525621 0.88835233 0.46112328 1 C C11 1 0.10717332 0.86964017 0.26887490 1

C-57215-2229-68

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.42724000 _cell_length_b 6.50784000 _cell_length_c 10.56322000 _cell_angle_alpha 114.52786000 _cell_angle_beta 99.14043000 _cell_angle_gamma 84.15885000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C22 _cell_volume 149.75344201 _cell_formula_units_Z 22 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C C0 1 0.94478289 0.91046887 0.98232979 1 C C1 1 0.68982767 -0.12637744 0.18581770 1 C C2 1 0.68190113 0.35049368 0.33656774 1 C C3 1 0.63318515 0.59969417 0.38550119 1 C C4 1 1.17225546 0.93891211 0.39695274 1 C C5 1 0.39806391 0.57244362 0.97251661 1 C C6 1 0.33629727 0.40968271 0.82786737 1 C C7 1 0.19946435 0.23920004 0.31669695 1 C C8 1 0.88888574 0.63646299 0.18287385 1 C C9 1 0.07248484 0.68884771 0.33893832 1 C C10 1 0.50463159 0.82216316 0.02993853 1 C C11 1 0.80840787 0.33026851 0.75753851 1 C C12 1 0.20797199 -0.00740015 0.27216611 1 C C13 1 0.75369077 0.17688664 0.61277318 1 C C14 1 0.38019944 0.27003201 0.05086764 1 C C15 1 -0.12928397 0.82986507 0.82779258 1 C C16 1 -0.28850072 0.67432286 0.53941801 1 C C17 1 -0.10314622 0.15933385 0.03072832 1 C C18 1 0.22521929 0.10025248 0.54196276 1 C C19 1 0.25050546 0.70867418 0.60951526 1 C C20 1 0.33239139 0.79367711 0.75747701 1 C C21 1 0.37106171 0.51712873 0.09659532 1

C-127289-4553-15

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.46288000 _cell_length_b 4.35962000 _cell_length_c 11.86708000 _cell_angle_alpha 85.05851000 _cell_angle_beta 84.29207000 _cell_angle_gamma 89.92770000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C20 _cell_volume 126.31301356 _cell_formula_units_Z 20 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C C0 1 0.15826881 0.33017951 0.15231939 1 C C1 1 0.96442844 0.14881376 0.57097052 1 C C2 1 0.02703407 0.29750067 0.44525472 1 C C3 1 -0.55512242 0.30305926 0.61211843 1 C C4 1 -0.11968114 0.77294776 0.71928894 1 C C5 1 0.79387576 0.22350447 0.87487486 1 C C6 1 0.35716177 0.86531717 0.76467999 1 C C7 1 0.07621739 0.15430832 0.33621735 1 C C8 1 0.20688635 0.79321573 0.05621582 1 C C9 1 0.59037254 0.64538703 0.30829225 1 C C10 1 1.11144439 0.48772551 0.26330080 1 C C11 1 0.31414919 0.10699167 0.83581988 1 C C12 1 0.59699010 -0.00042401 0.29342253 1 C C13 1 0.65203895 0.13428136 0.16679253 1 C C14 1 0.46869606 0.63318987 0.55432858 1 C C15 1 0.74930461 0.40307740 -0.03668358 1 C C16 1 1.22018494 0.48045792 0.02163117 1 C C17 1 0.52982839 0.50743684 0.43675230 1 C C18 1 0.69307710 0.90420738 0.08673271 1 C C19 1 0.94992890 0.79296750 0.59218722 1

C-176654-3153-52

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.17377000 _cell_length_b 5.15659000 _cell_length_c 4.17529000 _cell_angle_alpha 77.24981000 _cell_angle_beta 60.94033000 _cell_angle_gamma 101.26302000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 71.62796728 _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 0.30300939 0.49051486 0.53977435 1 C C1 1 0.27481079 1.21488667 0.47137532 1 C C2 1 0.37363596 0.68557251 0.14498110 1 C C3 1 0.73975480 0.68544407 0.77855449 1 C C4 1 0.59550652 0.21495356 0.15070804 1 C C5 1 0.00048084 0.59584191 1.17921739 1 C C6 1 0.60052390 0.99221628 1.01882052 1 C C7 1 -0.07974743 -0.00770829 0.69858668 1 C C8 1 0.93944967 0.49031031 0.90347059 1 C C9 1 0.68439254 0.59566981 0.49510702 1

C-41306-4542-49

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48174000 _cell_length_b 3.68942000 _cell_length_c 4.83958000 _cell_angle_alpha 111.46374000 _cell_angle_beta 104.84292000 _cell_angle_gamma 109.65541000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 35.01178216 _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 0.02183512 0.70374371 0.63341909 1 C C1 1 0.06177135 0.28784726 0.12921584 1 C C2 1 -0.22849251 0.57555657 0.26025385 1 C C3 1 0.73020154 -0.00891194 0.76411660 1 C C4 1 1.04510785 0.04837756 0.33587080 1 C C5 1 0.74652305 0.23053904 0.55763092 1

C-130538-6665-21

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43032000 _cell_length_b 3.82684000 _cell_length_c 4.76544000 _cell_angle_alpha 83.81434000 _cell_angle_beta 105.21151000 _cell_angle_gamma 89.76828000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 42.49476045 _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 0.96939136 0.67572445 0.29720944 1 C C1 1 0.41536635 0.56273170 0.18740321 1 C C2 1 0.08196217 -0.10374214 0.52061347 1 C C3 1 0.74863746 0.22955951 0.85396928 1 C C4 1 0.30271607 0.34242280 0.96385363 1 C C5 1 0.63598718 1.00925062 0.63041971 1

C-130561-7361-17

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.45405000 _cell_length_b 4.59220000 _cell_length_c 5.35748000 _cell_angle_alpha 84.48682000 _cell_angle_beta 89.94252000 _cell_angle_gamma 105.48931000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 57.89169578 _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 0.30013025 0.71752881 0.94315969 1 C C1 1 0.84284470 0.80281901 0.08970227 1 C C2 1 0.76666610 0.64482057 0.57506203 1 C C3 1 0.50407259 0.12152204 0.56698532 1 C C4 1 1.01478313 0.14599279 0.14539755 1 C C5 1 0.34855152 0.80977661 0.66008616 1 C C6 1 0.61847609 0.34906708 0.74291075 1 C C7 1 0.72617322 0.57537332 0.31577523 1 C C8 1 0.12575631 0.36620417 0.90871017 1 C C9 1 0.55788430 0.23622390 0.29620053 1

C-57131-7379-42

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.44031000 _cell_length_b 6.46361000 _cell_length_c 6.71965000 _cell_angle_alpha 94.26506000 _cell_angle_beta 87.00182000 _cell_angle_gamma 97.81524000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C16 _cell_volume 104.61966823 _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 0.03863243 0.77910229 0.46754096 1 C C1 1 0.07540463 0.52540465 0.83308194 1 C C2 1 0.46836622 0.98998326 0.72406905 1 C C3 1 0.85834935 0.20399208 0.13093047 1 C C4 1 0.78412555 0.11591147 0.33745093 1 C C5 1 0.44353124 0.20781721 0.80815078 1 C C6 1 0.20795869 -0.02877513 0.32608141 1 C C7 1 0.45157936 0.44336350 0.45217633 1 C C8 1 0.60376077 0.60896777 0.90190436 1 C C9 1 0.90598258 0.32073636 0.48917410 1 C C10 1 0.65372312 0.76739622 0.05845242 1 C C11 1 0.50191834 0.65083018 0.44436967 1 C C12 1 -0.03432114 0.90642823 0.65920051 1 C C13 1 0.17767802 0.84360213 0.13341084 1 C C14 1 0.97731414 0.31462062 0.72906137 1 C C15 1 0.37922911 0.21569766 1.03150037 1

C-176650-8554-39

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47376000 _cell_length_b 4.23496000 _cell_length_c 5.45985000 _cell_angle_alpha 89.99015000 _cell_angle_beta 90.00692000 _cell_angle_gamma 89.99688000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 57.19888680 _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 -0.04365035 0.76333313 0.65637656 1 C C1 1 0.45627197 0.46098117 1.00395566 1 C C2 1 0.45618151 0.46121877 0.31079780 1 C C3 1 0.95626771 0.63267622 0.91667247 1 C C4 1 0.45592630 0.12114512 0.39476372 1 C C5 1 0.45607808 0.12102456 0.91809176 1 C C6 1 -0.04391916 0.96420995 1.02254529 1 C C7 1 0.95588494 0.96456506 0.28993969 1 C C8 1 0.45629900 -0.01619176 0.65632873 1 C C9 1 0.95617930 0.63319577 0.39638601 1

C-73665-9416-59

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48790000 _cell_length_b 4.30510000 _cell_length_c 4.30382000 _cell_angle_alpha 99.57809000 _cell_angle_beta 89.99084000 _cell_angle_gamma 73.20931000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 43.45945146 _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 0.03487314 0.23317370 0.83623451 1 C C1 1 0.78487314 0.73317370 0.58623451 1 C C2 1 0.47170474 0.35833982 0.02357434 1 C C3 1 0.28487314 0.73317370 0.08623451 1 C C4 1 0.72170474 0.85833982 0.27357434 1 C C5 1 0.53487314 0.23317370 0.33623451 1 C C6 1 0.22170474 0.85833982 0.77357434 1 C C7 1 0.97170474 0.35833982 0.52357434 1

C-142773-2815-13

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.42330000 _cell_length_b 5.22947000 _cell_length_c 6.45006000 _cell_angle_alpha 65.77951000 _cell_angle_beta 89.74058000 _cell_angle_gamma 89.93107000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 74.54289411 _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 0.91654396 1.05823777 0.54519429 1 C C1 1 0.42311768 0.06159155 0.22529470 1 C C2 1 0.40285431 0.70359802 0.85961563 1 C C3 1 0.43384437 0.14621905 -0.02245797 1 C C4 1 0.91991736 0.18609678 0.29136694 1 C C5 1 -0.09951032 0.65293686 -0.02311876 1 C C6 1 0.91097696 0.49262261 0.22149378 1 C C7 1 -0.07952477 0.58022745 0.41850528 1 C C8 1 -0.07319651 0.29363612 0.61487019 1 C C9 1 0.42005211 0.75576981 0.41879662 1 C C10 1 0.93627750 0.20790376 -0.14035124 1 C C11 1 0.41370676 0.86672841 0.61168194 1

C-9636-6240-48

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.28772000 _cell_length_b 4.21443000 _cell_length_c 6.09648000 _cell_angle_alpha 69.68780000 _cell_angle_beta 56.41350000 _cell_angle_gamma 75.45535000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 85.81975247 _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 0.37210519 0.29715888 0.42611275 1 C C1 1 0.03875996 0.96379649 0.09254752 1 C C2 1 0.70536411 0.29720893 0.75931404 1 C C3 1 0.70529637 0.79715589 0.25944295 1 C C4 1 0.03870574 0.29715715 0.09270270 1 C C5 1 0.37215577 0.46387192 0.92573904 1 C C6 1 0.70555803 0.46382241 0.25918340 1 C C7 1 1.03863648 0.79721292 0.59271667 1 C C8 1 0.37210603 0.96385825 0.42585298 1 C C9 1 0.03886892 0.46380574 0.59255588 1 C C10 1 0.37197461 0.79721265 0.92602010 1 C C11 1 0.70542451 -0.03609104 0.75909527 1

C-134175-1870-29

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.85592000 _cell_length_b 4.21080000 _cell_length_c 3.85818000 _cell_angle_alpha 69.49829000 _cell_angle_beta 126.79864000 _cell_angle_gamma 89.91106000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 56.77159385 _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 0.58234018 0.47615681 0.36627118 1 C C1 1 0.08234357 0.47614654 0.36628120 1 C C2 1 0.57967902 0.14454436 0.36063960 1 C C3 1 0.83237711 -0.02389351 0.36632405 1 C C4 1 0.33232135 -0.02386535 0.36625702 1 C C5 1 1.07970034 0.14454502 0.36065218 1 C C6 1 0.32965730 0.64458559 0.36059983 1 C C7 1 0.82970943 0.64456245 0.36066934 1

C-126183-8981-6

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.62494000 _cell_length_b 3.77395000 _cell_length_c 3.58674000 _cell_angle_alpha 98.19743000 _cell_angle_beta 76.61856000 _cell_angle_gamma 75.06271000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 45.04244646 _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 0.03467077 0.14965033 0.60666140 1 C C1 1 0.47531431 0.65008821 0.10701798 1 C C2 1 0.82166222 -0.04286347 0.41483208 1 C C3 1 0.44171265 0.95631233 0.41349312 1 C C4 1 0.88238171 0.45680783 0.91376000 1 C C5 1 0.09493573 0.64964647 1.10576851 1

C-47638-2587-33

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.44276000 _cell_length_b 4.19536000 _cell_length_c 6.45360000 _cell_angle_alpha 71.70109000 _cell_angle_beta 79.08865000 _cell_angle_gamma 90.00403000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 61.53269558 _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 0.74836648 0.57685904 0.46352484 1 C C1 1 0.96484278 1.04940294 1.02207436 1 C C2 1 0.41161358 0.93548483 0.12781291 1 C C3 1 0.27935270 0.09967330 0.41280531 1 C C4 1 0.62209567 0.41628527 0.70938872 1 C C5 1 0.29320165 0.77346212 0.37364759 1 C C6 1 0.06800767 0.30293530 0.81508019 1 C C7 1 0.77395336 0.25190379 0.42279708 1

C-34621-7921-44

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48778000 _cell_length_b 4.30543000 _cell_length_c 4.30387000 _cell_angle_alpha 80.41411000 _cell_angle_beta 90.01047000 _cell_angle_gamma 73.21209000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 43.46070062 _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 0.12284757 0.14548793 0.73109535 1 C C1 1 0.68575483 0.02035339 0.91873679 1 C C2 1 0.62285087 0.14550323 0.23111626 1 C C3 1 0.43574206 0.52034978 0.16885777 1 C C4 1 -0.12724230 0.64549750 0.98121788 1 C C5 1 0.18590642 0.02033332 0.41873162 1 C C6 1 0.37311216 0.64550667 0.48119615 1 C C7 1 0.93610469 0.52034478 0.66882329 1

C-28242-4049-48

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.51648000 _cell_length_b 2.48696000 _cell_length_c 4.30413000 _cell_angle_alpha 73.20600000 _cell_angle_beta 65.89826000 _cell_angle_gamma 89.99138000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 32.59375267 _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 0.65042558 0.66378937 0.29851233 1 C C1 1 -0.01624109 0.99712270 0.63184567 1 C C2 1 0.90074866 0.16381633 0.29845840 1 C C3 1 0.23408199 0.49714966 0.63179174 1 C C4 1 0.56741532 0.83048300 0.96512507 1 C C5 1 0.31709225 0.33045603 -0.03482100 1

C-56505-7826-54

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43158000 _cell_length_b 6.21458000 _cell_length_c 4.05078000 _cell_angle_alpha 109.54534000 _cell_angle_beta 91.86196000 _cell_angle_gamma 87.55723000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 57.62188074 _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 0.90177285 0.58643354 0.80269123 1 C C1 1 0.90159928 0.41965297 0.47050633 1 C C2 1 0.40159243 0.16980403 -0.02930366 1 C C3 1 0.90157778 0.91973186 0.47046108 1 C C4 1 0.40156906 0.66998064 0.97054910 1 C C5 1 0.40166201 0.33724511 0.30230047 1 C C6 1 0.40167732 0.83738086 0.30211612 1 C C7 1 -0.09821914 0.08632169 0.80276734 1

C-193940-9208-17

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.90123000 _cell_length_b 3.41187000 _cell_length_c 4.81915000 _cell_angle_alpha 117.90534000 _cell_angle_beta 118.21080000 _cell_angle_gamma 97.87744000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 44.35198591 _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 0.39246271 0.89323369 0.59739960 1 C C1 1 0.45192573 0.95221719 0.15739710 1 C C2 1 0.66530971 0.16756638 0.56393735 1 C C3 1 0.01135312 0.51321706 0.21665529 1 C C4 1 0.60678020 0.10796987 1.00394616 1 C C5 1 1.04670093 0.54757951 0.94441210 1

C-41314-763-5

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43937000 _cell_length_b 4.22712000 _cell_length_c 6.52859000 _cell_angle_alpha 89.99195000 _cell_angle_beta 100.72201000 _cell_angle_gamma 89.99752000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 66.14431214 _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 0.35323378 0.71848937 1.05645850 1 C C1 1 0.38229086 0.37932118 0.12316114 1 C C2 1 0.56932247 0.82554149 0.48508573 1 C C3 1 -0.11203672 0.22223641 0.13700917 1 C C4 1 0.68741118 -0.13001223 0.71542858 1 C C5 1 1.20315293 0.37798109 0.74317809 1 C C6 1 0.69855837 0.22081923 0.73132293 1 C C7 1 0.01857620 0.82557868 0.38127961 1 C C8 1 0.89884370 0.87100714 0.15031239 1 C C9 1 0.23276253 0.71735114 0.80886276 1

C-136243-305-12

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.42770000 _cell_length_b 4.81787000 _cell_length_c 7.48530000 _cell_angle_alpha 77.15947000 _cell_angle_beta 71.04898000 _cell_angle_gamma 59.72100000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 71.32525799 _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 0.46196881 0.01407878 0.15454599 1 C C1 1 0.09639508 0.85612585 0.17882566 1 C C2 1 0.14393159 0.36787803 0.11926846 1 C C3 1 0.98425652 0.00923120 0.63825465 1 C C4 1 0.34860302 0.37023792 0.41525229 1 C C5 1 0.56669491 0.86640990 0.69766989 1 C C6 1 -0.12710064 0.26533924 0.49537904 1 C C7 1 0.41563321 0.50218862 0.21377583 1 C C8 1 1.21344606 0.50014613 0.91770959 1 C C9 1 0.68578623 0.60724334 0.83844681 1

C-184052-2353-21

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.79100000 _cell_length_b 3.64398000 _cell_length_c 5.44877000 _cell_angle_alpha 63.57047000 _cell_angle_beta 61.94366000 _cell_angle_gamma 77.28359000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 43.78834964 _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 0.16434521 0.53515268 0.26035069 1 C C1 1 0.66745872 0.47589494 0.75954121 1 C C2 1 0.86106575 0.26198969 0.56843635 1 C C3 1 0.86106685 0.88097692 0.56813078 1 C C4 1 0.35850288 0.32157393 0.06894793 1 C C5 1 0.16414400 0.91654834 0.26044434 1

C-76044-1310-48

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47173000 _cell_length_b 5.20845000 _cell_length_c 5.84105000 _cell_angle_alpha 103.62312000 _cell_angle_beta 102.13580000 _cell_angle_gamma 90.09094000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 71.34476421 _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 0.93970900 0.20527728 0.05610219 1 C C1 1 1.18822576 0.48677534 0.55079486 1 C C2 1 0.41721097 0.57545147 0.00734206 1 C C3 1 0.70461569 0.93536315 0.58870680 1 C C4 1 0.59324650 0.05777502 0.35878386 1 C C5 1 1.21349752 0.78337007 0.60829592 1 C C6 1 0.80313398 0.19784393 0.78760872 1 C C7 1 0.61911054 0.37141973 0.41200118 1 C C8 1 0.29484989 0.36363226 0.76860577 1 C C9 1 0.93553338 0.72775499 1.04044180 1 C C10 1 0.48692012 0.36483308 0.15128847 1 C C11 1 0.01417475 -0.01163221 0.19991209 1

C-56466-8042-41

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43717000 _cell_length_b 4.19932000 _cell_length_c 8.77105000 _cell_angle_alpha 99.15675000 _cell_angle_beta 73.90394000 _cell_angle_gamma 90.01672000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 85.05788018 _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 0.79581774 0.44512464 0.15180286 1 C C1 1 1.22857684 0.09009058 0.71911792 1 C C2 1 0.99495090 0.04293631 0.46054239 1 C C3 1 0.74971455 1.11763238 0.20014957 1 C C4 1 0.56535755 0.17283968 0.39013114 1 C C5 1 0.07264556 1.00998269 0.87548730 1 C C6 1 0.49743589 0.97327477 0.95113346 1 C C7 1 0.01313489 0.68805330 0.45048604 1 C C8 1 0.52446066 0.52766472 0.43985376 1 C C9 1 0.31035530 0.59689501 0.13709272 1 C C10 1 0.32447285 0.94295513 0.12445325 1 C C11 1 -0.19106333 0.10621680 0.63939099 1

C-152593-8124-12

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.44542000 _cell_length_b 5.14973000 _cell_length_c 7.89234000 _cell_angle_alpha 86.10435000 _cell_angle_beta 81.63754000 _cell_angle_gamma 83.51473000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C14 _cell_volume 97.57001728 _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 0.56051018 0.89513610 0.54847618 1 C C1 1 0.06509742 0.62300183 0.78510847 1 C C2 1 1.05860307 0.96613011 0.13090509 1 C C3 1 0.32332538 0.41082411 0.48480401 1 C C4 1 0.06594466 0.39694831 0.88521058 1 C C5 1 0.57349886 0.27048109 -0.06542151 1 C C6 1 0.58221722 0.05117669 0.03980410 1 C C7 1 0.59533048 0.68333390 0.68796730 1 C C8 1 0.04404755 0.68228891 0.18341145 1 C C9 1 0.54951627 0.55456756 0.21199962 1 C C10 1 0.50034287 0.29936573 0.31300213 1 C C11 1 1.04253758 0.12878995 0.30563308 1 C C12 1 0.76630042 0.48300963 0.55144493 1 C C13 1 0.06822463 0.96634608 0.47096146 1

C-170366-7168-37

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.42636000 _cell_length_b 4.22605000 _cell_length_c 4.22629000 _cell_angle_alpha 87.36200000 _cell_angle_beta 90.00357000 _cell_angle_gamma 89.99641000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 43.29010905 _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 0.17238124 0.77756641 0.16373521 1 C C1 1 0.67258445 0.69490390 0.67041465 1 C C2 1 0.17260137 0.83903640 0.81436715 1 C C3 1 0.17284758 0.18859566 0.75466985 1 C C4 1 0.67236358 0.75547407 0.32059135 1 C C5 1 0.67285879 0.34560585 0.73129598 1

C-172971-7940-3

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48161000 _cell_length_b 3.68906000 _cell_length_c 4.21879000 _cell_angle_alpha 104.77998000 _cell_angle_beta 90.01054000 _cell_angle_gamma 109.64116000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 35.01452822 _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 0.21555537 0.56780871 0.60015618 1 C C1 1 0.63697230 0.41066918 0.73080389 1 C C2 1 0.43999530 1.01333974 0.80659379 1 C C3 1 0.95918518 0.05150952 0.02830305 1 C C4 1 0.18307660 0.49703656 0.23479091 1 C C5 1 0.76116615 0.65349699 1.10373429 1

C-57124-393-9

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43056000 _cell_length_b 6.27402000 _cell_length_c 4.66435000 _cell_angle_alpha 105.41999000 _cell_angle_beta 121.37097000 _cell_angle_gamma 89.98130000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 57.71454758 _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 0.78886600 -0.04429712 0.10235356 1 C C1 1 0.04050500 0.20690637 0.85404302 1 C C2 1 0.54067403 0.70703974 0.35431331 1 C C3 1 0.37540267 -0.12576910 0.18917637 1 C C4 1 0.62354216 1.12292123 0.93724937 1 C C5 1 0.87550383 0.37430499 0.68934852 1 C C6 1 0.12379050 0.62312977 0.43763737 1 C C7 1 0.28907191 0.45586261 0.60267949 1

C-34621-7921-50

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48491000 _cell_length_b 4.67852000 _cell_length_c 4.78121000 _cell_angle_alpha 87.80474000 _cell_angle_beta 121.31037000 _cell_angle_gamma 105.34732000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 45.46285831 _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 0.68728050 0.45035479 0.54430669 1 C C1 1 0.21105456 1.02318873 0.78198350 1 C C2 1 0.62531278 0.13899776 0.13783832 1 C C3 1 1.11040974 0.68272934 0.85058441 1 C C4 1 0.58428204 0.10906966 0.61204822 1 C C5 1 -0.03815868 0.45265034 0.31818821 1 C C6 1 0.83520820 0.68060537 0.07622583 1 C C7 1 0.17188377 -0.00576379 0.25680842 1

C-73641-9983-62

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.45606000 _cell_length_b 3.66200000 _cell_length_c 7.35566000 _cell_angle_alpha 67.04331000 _cell_angle_beta 59.90460000 _cell_angle_gamma 70.35617000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 51.87836656 _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 0.33333464 0.63393953 0.18262891 1 C C1 1 0.63112874 0.75457292 0.61009527 1 C C2 1 0.34027685 0.59752256 0.52317007 1 C C3 1 0.35525380 0.15011760 0.66188340 1 C C4 1 0.65324240 1.11369629 0.80808450 1 C C5 1 0.67016551 0.66650397 0.94705021 1 C C6 1 0.67659281 0.63457510 0.28702601 1 C C7 1 0.37845795 0.50938912 0.86015542 1

C-92111-7590-27

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.58399000 _cell_length_b 3.64744000 _cell_length_c 5.43193000 _cell_angle_alpha 70.32533000 _cell_angle_beta 62.79528000 _cell_angle_gamma 89.85115000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 42.16840634 _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 0.97824304 0.78380127 0.52909801 1 C C1 1 0.67253391 0.12964160 0.83712752 1 C C2 1 0.97804538 0.39919861 0.52910919 1 C C3 1 0.48157794 0.34198517 0.02769362 1 C C4 1 0.67230604 0.74488652 0.83730499 1 C C5 1 0.16856809 0.18670173 0.33860817 1

C-9608-2433-11

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.42886000 _cell_length_b 6.19917000 _cell_length_c 4.15022000 _cell_angle_alpha 71.28802000 _cell_angle_beta 89.93325000 _cell_angle_gamma 78.72689000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 57.91703702 _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 0.23347803 0.12375045 0.48941822 1 C C1 1 0.77414349 1.04997532 1.01969771 1 C C2 1 0.75028168 0.09142966 0.35036454 1 C C3 1 0.21488876 0.16780444 0.81958360 1 C C4 1 0.44704633 0.70652205 -0.02308747 1 C C5 1 0.89682522 0.80465691 0.02453353 1 C C6 1 0.09488619 0.41412271 0.81291285 1 C C7 1 0.54482351 0.51321957 0.85860423 1

C-172971-7940-49

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.82701000 _cell_length_b 2.43042000 _cell_length_c 4.89916000 _cell_angle_alpha 81.50882000 _cell_angle_beta 86.19489000 _cell_angle_gamma 82.56665000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 44.63810347 _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 0.21885455 0.68228069 0.65292949 1 C C1 1 0.32972846 0.12627818 0.76515899 1 C C2 1 -0.11626919 0.34896739 0.32044181 1 C C3 1 0.55346687 0.01543049 -0.01435975 1 C C4 1 0.66445577 0.45943081 0.09778021 1 C C5 1 0.99445493 0.79298124 0.43277245 1

C-72746-903-49

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.22844000 _cell_length_b 2.47194000 _cell_length_c 5.74789000 _cell_angle_alpha 115.47644000 _cell_angle_beta 80.06559000 _cell_angle_gamma 112.54202000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 38.24525923 _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 0.48361529 0.87995815 0.16695721 1 C C1 1 0.49240901 0.79367160 0.57603550 1 C C2 1 0.12784920 0.83094992 0.79483904 1 C C3 1 0.48393751 0.22743005 1.01422475 1 C C4 1 0.49162162 0.13995638 0.42309500 1 C C5 1 0.85011439 0.19216209 0.79477979 1

C-73621-2756-66

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.60842000 _cell_length_b 4.75064000 _cell_length_c 4.75051000 _cell_angle_alpha 117.31881000 _cell_angle_beta 74.30799000 _cell_angle_gamma 105.72883000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 49.60311864 _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 0.46246332 0.18380991 0.77305065 1 C C1 1 0.35948186 0.33024338 0.12651038 1 C C2 1 0.46240835 0.68382503 0.27306840 1 C C3 1 1.08001269 0.30428232 0.65255560 1 C C4 1 0.35949782 0.83024128 0.62652549 1 C C5 1 0.18206230 0.65753249 0.79932103 1 C C6 1 0.07999164 0.80430047 0.15258208 1 C C7 1 0.18204101 0.15753272 0.29930737 1

C-72699-8017-15

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47316000 _cell_length_b 4.47017000 _cell_length_c 4.24872000 _cell_angle_alpha 111.39457000 _cell_angle_beta 90.00160000 _cell_angle_gamma 123.61135000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 35.16572200 _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 0.33022794 0.81839256 0.32669355 1 C C1 1 0.21833479 0.20705384 0.10397861 1 C C2 1 0.73819092 0.22657965 0.32662536 1 C C3 1 1.17365531 0.66148465 0.60462179 1 C C4 1 0.78436035 0.77231971 0.82607294 1 C C5 1 0.62688910 0.61533798 0.10398835 1

C-79914-2085-41

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.54647000 _cell_length_b 6.03299000 _cell_length_c 6.08440000 _cell_angle_alpha 63.85610000 _cell_angle_beta 79.85919000 _cell_angle_gamma 73.59224000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C18 _cell_volume 111.90137608 _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 0.40892050 0.66949209 0.78327049 1 C C1 1 0.98827745 0.81882479 0.80291623 1 C C2 1 0.55797677 0.52972357 0.04744993 1 C C3 1 1.02214957 0.08121940 0.78267224 1 C C4 1 0.19364736 0.67539748 0.39043068 1 C C5 1 0.66341339 0.88147431 0.16986832 1 C C6 1 0.92058983 0.06305231 0.03059057 1 C C7 1 0.51809551 0.55471821 0.57960413 1 C C8 1 0.66040286 0.86599212 0.63790644 1 C C9 1 1.11566192 0.28127708 0.41248197 1 C C10 1 0.19159942 0.53488062 0.23110371 1 C C11 1 0.41288016 0.13276666 0.60865794 1 C C12 1 0.77261409 0.74834259 0.44646123 1 C C13 1 -0.16670353 0.68348378 0.06789937 1 C C14 1 0.71669124 0.28142510 0.60277410 1 C C15 1 0.24515747 0.94103787 0.21148713 1 C C16 1 0.07747474 0.16529304 0.26391205 1 C C17 1 0.81907834 0.28310829 0.09173149 1

C-177280-5724-14

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47339000 _cell_length_b 4.22581000 _cell_length_c 6.75693000 _cell_angle_alpha 89.99876000 _cell_angle_beta 89.99934000 _cell_angle_gamma 90.00034000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 70.62394719 _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 0.54589650 0.57881965 0.57210509 1 C C1 1 1.04585987 0.00225624 0.07221350 1 C C2 1 0.04607589 0.21648386 0.37082643 1 C C3 1 0.54579544 0.36482280 0.87080317 1 C C4 1 0.54586201 0.22023513 0.07255768 1 C C5 1 0.04581827 0.21895393 0.77495737 1 C C6 1 0.54602253 0.70090629 0.35183872 1 C C7 1 0.54607975 0.36246401 0.27483950 1 C C8 1 1.04580219 0.88032717 0.85182790 1 C C9 1 0.04601537 0.87816372 0.29224979 1 C C10 1 0.04590278 0.36100070 0.57257981 1 C C11 1 0.54578900 0.70313951 0.79210624 1

C-157668-5131-43

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48022000 _cell_length_b 3.68895000 _cell_length_c 4.89063000 _cell_angle_alpha 92.63901000 _cell_angle_beta 59.51452000 _cell_angle_gamma 70.37578000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 35.00588783 _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 0.80567732 0.68423338 0.36188387 1 C C1 1 0.76112635 0.76716850 0.86498759 1 C C2 1 0.35874438 0.84089492 0.23042267 1 C C3 1 1.19010236 0.32251885 0.65894378 1 C C4 1 0.93080207 0.28569894 0.43653220 1 C C5 1 0.31383343 0.92426241 0.73403739 1

C-76034-2029-51

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43922000 _cell_length_b 5.71244000 _cell_length_c 5.88679000 _cell_angle_alpha 64.40517000 _cell_angle_beta 89.92350000 _cell_angle_gamma 77.65146000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 71.87839619 _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 0.76553904 0.03340734 0.50123618 1 C C1 1 0.67333027 0.21204534 0.63086623 1 C C2 1 0.67692498 0.20639753 0.22314572 1 C C3 1 0.13526950 0.28606822 0.69046592 1 C C4 1 1.04706923 0.46161556 0.82355498 1 C C5 1 0.34504366 0.87379180 0.58224437 1 C C6 1 0.46767209 0.62108151 0.74501759 1 C C7 1 1.13653454 0.28559399 0.10105080 1

C-47664-5276-63

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47583000 _cell_length_b 4.18372000 _cell_length_c 4.79207000 _cell_angle_alpha 64.15985000 _cell_angle_beta 89.97731000 _cell_angle_gamma 89.96289000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 44.67407253 _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 0.69396554 0.76828183 0.92538670 1 C C1 1 0.69365942 0.58994596 0.28175165 1 C C2 1 0.19399661 0.34545666 0.77024929 1 C C3 1 0.19391850 0.97601621 0.77040445 1 C C4 1 1.19374254 1.01202355 0.43669498 1 C C5 1 0.19361484 0.64257880 0.43686080 1 C C6 1 -0.30639688 0.21978583 0.28170994 1 C C7 1 0.69382123 0.39806996 0.92535009 1

C-148219-4273-1

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48371000 _cell_length_b 4.04793000 _cell_length_c 5.01420000 _cell_angle_alpha 66.15906000 _cell_angle_beta 85.57492000 _cell_angle_gamma 78.99791000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 45.26306714 _cell_formula_units_Z 8 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C C0 1 1.31382419 0.74626180 0.76179649 1 C C1 1 0.36705845 0.13606870 0.51997414 1 C C2 1 0.50086858 0.08810403 0.23583941 1 C C3 1 0.68425971 0.69853199 0.23549664 1 C C4 1 0.18437899 0.79352140 0.04522085 1 C C5 1 0.81350655 0.36761460 0.51957630 1 C C6 1 -0.13282992 0.51569004 0.76145702 1 C C7 1 0.00100544 0.18332003 1.04499506 1

C-41290-3170-19

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.45195000 _cell_length_b 4.53575000 _cell_length_c 4.65686000 _cell_angle_alpha 84.93847000 _cell_angle_beta 58.18351000 _cell_angle_gamma 74.31131000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 42.27579633 _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 0.06890957 0.15251507 0.53207528 1 C C1 1 1.04635380 0.46350731 0.40023834 1 C C2 1 0.70510698 0.52055482 0.21283190 1 C C3 1 0.59262981 0.70757451 0.73211085 1 C C4 1 0.56666574 1.01861078 0.60105111 1 C C5 1 0.93460550 0.64985811 0.91946703 1

C-157703-910-34

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48771000 _cell_length_b 3.51760000 _cell_length_c 4.30545000 _cell_angle_alpha 114.11295000 _cell_angle_beta 106.77467000 _cell_angle_gamma 89.98437000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 32.62547894 _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 0.17911058 0.05849867 0.31986546 1 C C1 1 0.34606334 0.47509566 0.65327195 1 C C2 1 0.01257193 0.14173443 0.98660106 1 C C3 1 0.51244143 0.39179375 0.98652147 1 C C4 1 0.67924401 0.80843913 0.31994354 1 C C5 1 0.84593151 0.72514615 0.65319093 1

C-57133-9728-37

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.45344000 _cell_length_b 4.25426000 _cell_length_c 7.66707000 _cell_angle_alpha 61.99102000 _cell_angle_beta 80.76580000 _cell_angle_gamma 73.21554000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 67.61330410 _cell_formula_units_Z 12 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C C0 1 1.13325860 0.74712953 0.26188695 1 C C1 1 0.64744405 0.39442053 0.57900384 1 C C2 1 0.69194834 0.75670148 0.13879738 1 C C3 1 0.60957220 0.11375919 -0.05516239 1 C C4 1 0.90615818 0.71146379 0.74487452 1 C C5 1 -0.01028079 0.35431185 0.93876515 1 C C6 1 0.94865212 1.07353358 0.30523378 1 C C7 1 0.39050235 1.06411656 0.42662021 1 C C8 1 0.72351663 0.05400704 0.76788132 1 C C9 1 0.46344192 0.72106270 0.62207021 1 C C10 1 0.87346591 0.41415073 1.11579406 1 C C11 1 0.20544869 0.40381190 0.45766118 1

C-142742-7620-58

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.63987000 _cell_length_b 3.44519000 _cell_length_c 9.40452000 _cell_angle_alpha 73.90658000 _cell_angle_beta 60.85472000 _cell_angle_gamma 94.13856000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C16 _cell_volume 95.90135977 _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 0.21044953 0.36693473 0.91487138 1 C C1 1 0.46409233 -0.32228933 0.33920299 1 C C2 1 0.23211684 0.28413384 0.64405429 1 C C3 1 0.48757065 0.44576383 0.08927362 1 C C4 1 0.21007994 -0.07129241 0.99731771 1 C C5 1 0.53363569 0.68923459 0.91719464 1 C C6 1 0.26106900 0.62437315 0.23441952 1 C C7 1 0.26467229 0.55387379 0.73997415 1 C C8 1 -0.05273567 0.84584124 0.74105344 1 C C9 1 0.21990648 0.01965560 0.14593323 1 C C10 1 1.05509978 0.53352617 0.52726505 1 C C11 1 0.78729309 0.37386383 0.34845442 1 C C12 1 0.76156646 0.80253765 0.62220948 1 C C13 1 0.79364937 1.11044055 0.24548976 1 C C14 1 0.88990118 0.46689354 0.06840902 1 C C15 1 0.71056664 0.22820243 0.53114629 1

C-126140-1845-37

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.12104000 _cell_length_b 4.24375000 _cell_length_c 6.06963000 _cell_angle_alpha 122.89525000 _cell_angle_beta 140.09392000 _cell_angle_gamma 67.78429000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 43.19383759 _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 0.00015547 0.02238083 0.48422059 1 C C1 1 1.00038910 0.68891787 0.81733008 1 C C2 1 0.33411292 0.35541954 0.81773961 1 C C3 1 0.33400411 0.02201614 0.15101960 1 C C4 1 0.33439720 0.68853768 0.48419635 1 C C5 1 1.00011160 0.35582933 0.15086028 1

C-28215-4713-33

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47541000 _cell_length_b 4.24857000 _cell_length_c 4.24908000 _cell_angle_alpha 51.93860000 _cell_angle_beta 89.99658000 _cell_angle_gamma 90.01191000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 35.18462562 _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 0.80877773 0.54730370 1.05349541 1 C C1 1 0.80870481 0.95544356 0.64533683 1 C C2 1 0.30869501 0.50096030 0.59910740 1 C C3 1 0.80874036 0.39030495 0.48839408 1 C C4 1 0.30873056 0.93582168 0.44216465 1 C C5 1 0.30865764 0.34396154 1.03400606 1

C-113070-261-39

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.21171000 _cell_length_b 4.21094000 _cell_length_c 5.66571000 _cell_angle_alpha 96.91329000 _cell_angle_beta 97.90202000 _cell_angle_gamma 120.00682000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 84.06736311 _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 0.27824481 0.83990794 0.83775989 1 C C1 1 0.75152067 0.30868982 0.33722144 1 C C2 1 -0.05508852 0.17324127 0.83775989 1 C C3 1 0.41818733 0.64202316 0.33722144 1 C C4 1 0.61290558 0.17448907 0.84175934 1 C C5 1 0.61157814 0.50657460 0.83775989 1 C C6 1 0.41951477 0.30993762 0.34122089 1 C C7 1 0.75284810 0.97660429 0.34122089 1 C C8 1 1.08485400 0.97535649 0.33722144 1 C C9 1 1.08618143 0.64327096 0.34122089 1 C C10 1 0.94623891 0.84115573 0.84175934 1 C C11 1 0.27957225 0.50782240 0.84175934 1

C-56495-4082-15

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48774000 _cell_length_b 4.30374000 _cell_length_c 4.30395000 _cell_angle_alpha 99.58794000 _cell_angle_beta 106.79874000 _cell_angle_gamma 89.99705000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 43.44145890 _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 0.52366245 0.35150063 0.50726028 1 C C1 1 0.33545481 0.28877237 0.13224886 1 C C2 1 0.77344677 0.10145233 1.00728340 1 C C3 1 0.58588147 1.03882277 0.63222101 1 C C4 1 0.27334441 0.60141847 1.00721343 1 C C5 1 0.83537527 0.78873802 0.13216052 1 C C6 1 1.08566265 0.53880922 0.63219289 1 C C7 1 0.02381297 -0.14851081 0.50722741 1

C-126171-2991-5

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.46168000 _cell_length_b 4.83146000 _cell_length_c 7.52078000 _cell_angle_alpha 114.04380000 _cell_angle_beta 95.55943000 _cell_angle_gamma 91.50118000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C14 _cell_volume 81.09069099 _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 0.72879969 1.01466849 0.19137789 1 C C1 1 0.53334571 1.00535098 0.61158448 1 C C2 1 0.59837874 0.47550382 0.90728401 1 C C3 1 0.01996011 0.53262952 0.38982340 1 C C4 1 -0.08447090 0.24203427 0.41239037 1 C C5 1 0.04899081 0.71822457 0.73603435 1 C C6 1 0.53642472 0.54445636 0.73268736 1 C C7 1 1.14034772 0.50502832 0.19713569 1 C C8 1 0.64268414 0.64246920 0.12347361 1 C C9 1 0.60764782 0.15225793 0.83742159 1 C C10 1 0.47202799 0.24544433 0.53602662 1 C C11 1 0.11991233 0.02703057 0.89578058 1 C C12 1 0.19117395 1.11778991 0.10959847 1 C C13 1 0.01947516 0.80688413 0.56539259 1

C-193907-1650-41

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43646000 _cell_length_b 6.04035000 _cell_length_c 5.26258000 _cell_angle_alpha 79.24091000 _cell_angle_beta 95.85769000 _cell_angle_gamma 60.49263000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 64.49179206 _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 0.66531557 0.15800494 0.12911924 1 C C1 1 0.81582818 0.71597634 -0.00547123 1 C C2 1 0.84203350 0.41358922 0.36658285 1 C C3 1 0.55535348 0.24120658 0.38405176 1 C C4 1 0.19480421 0.12363645 1.01138381 1 C C5 1 0.48161437 0.61082653 0.10200497 1 C C6 1 0.05173240 0.74082654 0.54634035 1 C C7 1 0.38164520 0.98087922 0.80035518 1 C C8 1 0.67389638 0.62326998 0.51049339 1 C C9 1 0.82322980 0.99711041 0.62743167 1

C-126149-3704-28

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.71605000 _cell_length_b 3.53333000 _cell_length_c 4.83038000 _cell_angle_alpha 64.91728000 _cell_angle_beta 58.27704000 _cell_angle_gamma 96.70670000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 43.85388079 _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 0.43869828 0.79780808 0.42606618 1 C C1 1 0.49911737 0.85753421 0.86543487 1 C C2 1 0.05865288 0.41688667 0.80609074 1 C C3 1 0.65259515 0.01188412 0.02006956 1 C C4 1 0.71289000 1.07171449 0.45944239 1 C C5 1 1.09333952 0.45232404 0.07940015 1

C-41280-7698-8

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.45862000 _cell_length_b 5.60465000 _cell_length_c 6.02279000 _cell_angle_alpha 88.98183000 _cell_angle_beta 101.79344000 _cell_angle_gamma 89.91793000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C14 _cell_volume 81.22645190 _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 0.65223959 0.53986912 0.23833307 1 C C1 1 0.51125100 0.24182780 0.95253237 1 C C2 1 1.10918821 0.92722513 0.14677465 1 C C3 1 0.52890770 0.49356282 -0.00833713 1 C C4 1 0.82488910 0.28503991 0.58895753 1 C C5 1 -0.29569911 0.28784044 0.34021496 1 C C6 1 0.40051234 0.90824594 0.74371339 1 C C7 1 0.38522764 0.17327146 0.70942571 1 C C8 1 0.61824491 1.09214448 0.16468975 1 C C9 1 0.31147521 0.69371084 0.56152443 1 C C10 1 -0.02518626 0.85034543 -0.11011008 1 C C11 1 -0.02605846 0.59202389 0.88447575 1 C C12 1 0.18401132 0.69290198 0.29999850 1 C C13 1 0.85281522 0.55258855 0.64089441 1

C-134173-4385-35

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.45962000 _cell_length_b 4.74533000 _cell_length_c 8.86156000 _cell_angle_alpha 81.73147000 _cell_angle_beta 65.40085000 _cell_angle_gamma 74.95461000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C16 _cell_volume 90.74345470 _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 0.80594940 0.17408201 0.78671421 1 C C1 1 0.11176028 -0.06834116 0.66504696 1 C C2 1 0.19720562 0.04625822 0.23705733 1 C C3 1 0.76943765 0.48335856 0.70959647 1 C C4 1 1.15563833 0.13872136 0.89873500 1 C C5 1 0.86085111 0.86818236 0.18703933 1 C C6 1 0.10492452 0.64415792 0.76561150 1 C C7 1 0.69634968 0.45824136 0.43275610 1 C C8 1 0.20186274 0.33435741 0.13754701 1 C C9 1 0.81289861 0.67522156 0.94842805 1 C C10 1 0.84913611 0.36815026 1.02782025 1 C C11 1 1.00525142 0.56688628 0.52395603 1 C C12 1 -0.10914499 0.12795673 0.41279553 1 C C13 1 -0.20975794 0.90916525 0.55320513 1 C C14 1 -0.09511382 0.56697824 0.25718152 1 C C15 1 0.15653730 0.84337184 0.99651248 1

C-92107-2920-13

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.46361000 _cell_length_b 5.58692000 _cell_length_c 5.99862000 _cell_angle_alpha 87.03032000 _cell_angle_beta 95.58872000 _cell_angle_gamma 95.95731000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 81.65616803 _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 0.65394127 0.44842010 0.24410968 1 C C1 1 0.69673633 1.03214510 0.81432377 1 C C2 1 0.69397015 0.68413699 0.15063830 1 C C3 1 0.14012664 0.16005747 0.47896803 1 C C4 1 0.65456458 0.10778623 0.58749029 1 C C5 1 0.14001952 0.33604232 0.30250777 1 C C6 1 0.20998368 0.97836171 0.92197629 1 C C7 1 0.20799463 0.79706825 0.09367329 1 C C8 1 0.79652268 0.57542229 0.68700244 1 C C9 1 0.29710421 0.57608404 0.68807465 1

C-53850-732-31

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.63912000 _cell_length_b 4.47148000 _cell_length_c 6.50590000 _cell_angle_alpha 93.65926000 _cell_angle_beta 59.44918000 _cell_angle_gamma 83.39784000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C14 _cell_volume 89.63490690 _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 0.77744472 0.63009613 0.29422725 1 C C1 1 -0.00245499 0.45927467 0.87604522 1 C C2 1 0.70455535 0.94831534 0.23093173 1 C C3 1 0.13710400 0.41282943 1.06167609 1 C C4 1 0.39752473 0.48369062 0.33096241 1 C C5 1 0.25168412 0.20870477 0.67337478 1 C C6 1 0.28308025 0.94650045 0.79409845 1 C C7 1 0.50278665 0.51124361 0.06976868 1 C C8 1 0.73424833 0.78054382 0.67462663 1 C C9 1 0.92714195 0.77564023 0.82633297 1 C C10 1 0.51853396 0.86816365 0.07247633 1 C C11 1 0.15228895 0.05755079 0.05963637 1 C C12 1 0.42063348 0.19675061 0.43388589 1 C C13 1 0.94623130 0.64079857 0.45433529 1

C-152587-3980-26

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.82110000 _cell_length_b 3.64999000 _cell_length_c 3.44197000 _cell_angle_alpha 50.44055000 _cell_angle_beta 103.71926000 _cell_angle_gamma 112.30247000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 43.20190009 _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 0.33343744 0.73935683 0.53263000 1 C C1 1 0.52732378 0.52719728 0.53204005 1 C C2 1 1.02736087 1.08622527 0.53287998 1 C C3 1 0.02735247 0.46931146 0.52952354 1 C C4 1 0.33342904 0.12244302 0.52927356 1 C C5 1 0.83346612 0.68147101 0.53011349 1

C-193956-5355-11

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.77313000 _cell_length_b 4.19829000 _cell_length_c 5.30838000 _cell_angle_alpha 113.55191000 _cell_angle_beta 128.35194000 _cell_angle_gamma 89.60318000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 41.85774056 _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 0.69828678 1.02168737 0.58185946 1 C C1 1 0.36727715 0.35503293 0.24852914 1 C C2 1 0.36755598 1.02147802 0.24859705 1 C C3 1 0.69858969 0.68810772 0.58196941 1 C C4 1 1.03199620 0.68828391 0.91518593 1 C C5 1 0.03248949 0.35476866 0.91524492 1

C-113064-8679-6

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.51673000 _cell_length_b 3.51992000 _cell_length_c 3.52013000 _cell_angle_alpha 89.99699000 _cell_angle_beta 90.00935000 _cell_angle_gamma 89.98442000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 43.57430805 _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 0.47319069 0.04290389 0.70545565 1 C C1 1 0.22327994 0.29290389 0.95545565 1 C C2 1 0.72327994 0.29290389 0.45545565 1 C C3 1 0.22327994 0.79290389 0.45545565 1 C C4 1 -0.02680931 0.54290389 0.70545565 1 C C5 1 0.97319069 0.04290389 0.20545565 1 C C6 1 0.47319069 0.54290389 0.20545565 1 C C7 1 0.72327994 0.79290389 -0.04454435 1

C-152552-1045-34

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.20139000 _cell_length_b 4.20682000 _cell_length_c 4.20275000 _cell_angle_alpha 59.91837000 _cell_angle_beta 92.65700000 _cell_angle_gamma 66.66931000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 42.78419550 _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 0.11228917 0.66333877 0.70737094 1 C C1 1 0.11052059 0.99792723 0.70620523 1 C C2 1 1.11228917 -0.00332789 1.04070427 1 C C3 1 0.11052059 0.66459389 0.37287189 1 C C4 1 0.11228917 0.33000544 0.37403761 1 C C5 1 0.11052059 0.33126056 0.03953856 1

C-148275-4529-9

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47365000 _cell_length_b 4.28073000 _cell_length_c 4.80370000 _cell_angle_alpha 63.52108000 _cell_angle_beta 75.07455000 _cell_angle_gamma 89.98085000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 43.60716208 _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 0.89816381 0.07623442 0.72441101 1 C C1 1 0.39822891 0.57629553 0.72431560 1 C C2 1 0.58571789 0.76329226 0.35008515 1 C C3 1 0.33578471 0.18003980 0.85013293 1 C C4 1 -0.16426298 0.67996867 0.85015661 1 C C5 1 0.14789571 -0.00717992 0.22433219 1 C C6 1 0.64771030 0.49274162 0.22438802 1 C C7 1 1.08549284 0.26321971 0.35019741 1

C-56503-8782-52

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48997000 _cell_length_b 4.82298000 _cell_length_c 8.06087000 _cell_angle_alpha 107.43013000 _cell_angle_beta 89.98377000 _cell_angle_gamma 90.00173000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C16 _cell_volume 92.35865617 _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 0.18379984 0.64878485 0.60240400 1 C C1 1 0.18410663 0.15529970 0.28166562 1 C C2 1 0.18358324 0.23905118 1.11752873 1 C C3 1 0.68335116 0.93660154 0.84194888 1 C C4 1 0.68399989 0.59209868 0.48843179 1 C C5 1 0.68362843 0.18430274 1.00594480 1 C C6 1 0.68328969 0.60175576 0.84212038 1 C C7 1 0.68352390 0.51812729 1.00620436 1 C C8 1 0.18338790 0.16530610 0.63553401 1 C C9 1 0.18407750 0.82029306 0.28184794 1 C C10 1 0.68400315 0.81075648 0.38966118 1 C C11 1 0.68402653 0.27379595 0.38952262 1 C C12 1 0.68355794 0.10811778 0.52137224 1 C C13 1 0.18340388 0.48320640 0.73427492 1 C C14 1 0.18346572 0.94620624 0.73415338 1 C C15 1 1.18347720 0.57286465 0.11777645 1

C-141071-4819-25

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.33838000 _cell_length_b 2.46794000 _cell_length_c 6.02119000 _cell_angle_alpha 101.01341000 _cell_angle_beta 120.48669000 _cell_angle_gamma 69.17548000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 39.95345383 _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 0.40081487 0.32438154 0.61307162 1 C C1 1 0.86488417 0.89455369 0.21725378 1 C C2 1 0.04363282 0.36746581 0.33977102 1 C C3 1 0.69512353 0.74047704 0.73784128 1 C C4 1 0.21547746 0.52244848 0.81920487 1 C C5 1 0.50951516 0.93869713 0.94406872 1

C-53842-5928-36

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.45402000 _cell_length_b 6.07592000 _cell_length_c 6.14627000 _cell_angle_alpha 86.69577000 _cell_angle_beta 76.17766000 _cell_angle_gamma 78.35950000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C14 _cell_volume 87.15508932 _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 0.49493266 0.41591800 0.65534293 1 C C1 1 0.69751561 0.85042874 0.14498618 1 C C2 1 1.03994050 0.29879643 0.32728847 1 C C3 1 0.33948891 0.06023259 0.60990112 1 C C4 1 0.53758467 0.66349854 0.61049865 1 C C5 1 0.43912475 0.41865449 0.40730553 1 C C6 1 0.95338519 1.06170650 0.45327454 1 C C7 1 0.37645057 0.85390403 0.77899285 1 C C8 1 0.01550983 0.29423340 0.73539611 1 C C9 1 0.24049932 0.29002413 0.08568581 1 C C10 1 -0.19636257 0.84830517 0.91967536 1 C C11 1 0.11880538 0.85736869 0.28550757 1 C C12 1 0.14606804 0.66500874 0.45499228 1 C C13 1 0.81519064 0.28795543 -0.02212443 1

C-41312-2882-42

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.46318000 _cell_length_b 4.44818000 _cell_length_c 6.56479000 _cell_angle_alpha 63.75264000 _cell_angle_beta 79.59857000 _cell_angle_gamma 84.10692000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 63.43055530 _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 0.64479617 0.81958692 0.82348314 1 C C1 1 0.17161561 0.36112406 0.75563341 1 C C2 1 0.13898942 0.00233696 0.26807621 1 C C3 1 0.15908749 0.02026084 0.75432218 1 C C4 1 0.01975577 0.37567243 0.18414854 1 C C5 1 0.56322084 0.50508498 1.04309837 1 C C6 1 0.24544379 0.33363070 0.53295747 1 C C7 1 0.79222984 0.46076641 0.39059231 1 C C8 1 0.63600395 0.47982050 0.81985919 1 C C9 1 0.67535102 0.83525039 0.30282989 1

C-9597-1186-45

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47596000 _cell_length_b 4.18380000 _cell_length_c 5.39451000 _cell_angle_alpha 112.82961000 _cell_angle_beta 117.32909000 _cell_angle_gamma 89.99218000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 44.66092648 _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 0.30807499 0.34631456 0.49356840 1 C C1 1 0.29681671 0.58989403 0.98173033 1 C C2 1 0.65301880 0.13872752 0.33875765 1 C C3 1 0.29737868 0.96115889 -0.01775675 1 C C4 1 0.30844263 0.71671253 0.49395676 1 C C5 1 0.64246198 1.01375380 0.82740292 1 C C6 1 0.65323780 0.76911076 0.33898496 1 C C7 1 0.64176280 0.38252901 0.82679194 1

C-136373-5300-58

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.46702000 _cell_length_b 4.92363000 _cell_length_c 11.36685000 _cell_angle_alpha 95.17919000 _cell_angle_beta 89.45728000 _cell_angle_gamma 82.72151000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C24 _cell_volume 136.36737525 _cell_formula_units_Z 24 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C C0 1 -0.20669563 0.89095114 0.44677386 1 C C1 1 1.07319875 0.08310251 0.96327190 1 C C2 1 1.04447291 -0.17127620 0.03458755 1 C C3 1 0.32195936 0.52581154 0.32402241 1 C C4 1 0.33112511 0.34222710 0.42536250 1 C C5 1 0.73876641 0.79627662 0.68739931 1 C C6 1 0.87655542 0.50004028 0.62110584 1 C C7 1 0.57433113 0.55577967 0.86893867 1 C C8 1 1.09532705 0.35785708 0.03263964 1 C C9 1 0.59237380 0.44296274 0.10625823 1 C C10 1 0.35976230 0.51814859 0.54245192 1 C C11 1 0.51707540 0.90677864 0.23623044 1 C C12 1 0.55592503 0.28813972 0.78931963 1 C C13 1 0.04965210 0.25952463 0.70646808 1 C C14 1 0.54194492 -0.22518606 0.10897420 1 C C15 1 0.57810200 1.06436873 0.87981725 1 C C16 1 0.07645469 0.56978669 0.94663723 1 C C17 1 0.28927782 0.83258469 0.51663726 1 C C18 1 -0.14231307 0.16731529 0.39941058 1 C C19 1 0.19399649 0.94935670 0.64482005 1 C C20 1 0.63442520 0.80086515 0.81085722 1 C C21 1 0.90926557 0.09644170 0.26378647 1 C C22 1 0.75336822 0.70441402 0.33179217 1 C C23 1 0.60475313 0.34996693 0.22070630 1

C-56520-4842-62

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48446000 _cell_length_b 5.84208000 _cell_length_c 4.08541000 _cell_angle_alpha 52.68661000 _cell_angle_beta 89.99161000 _cell_angle_gamma 77.73424000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 45.44887856 _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 0.27361670 0.41789884 0.87303281 1 C C1 1 -0.21351366 0.38909668 0.37645419 1 C C2 1 0.49923602 0.96173411 0.04153577 1 C C3 1 0.84530095 0.27378726 1.13578845 1 C C4 1 1.11560793 0.73216418 0.73901286 1 C C5 1 0.32917585 0.30280735 0.63225916 1 C C6 1 1.00048589 -0.04040102 0.26983156 1 C C7 1 0.61643313 0.73002102 0.96748151 1

C-40114-7976-46

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43193000 _cell_length_b 3.83219000 _cell_length_c 7.85055000 _cell_angle_alpha 85.95643000 _cell_angle_beta 98.17529000 _cell_angle_gamma 89.46921000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 72.22654132 _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 0.95562062 0.73352136 0.11385255 1 C C1 1 0.21643695 -0.33136048 0.64752301 1 C C2 1 0.75052663 0.53313194 0.71343004 1 C C3 1 0.15028007 0.93342497 0.51348223 1 C C4 1 0.35408685 0.13332571 -0.08625616 1 C C5 1 0.55332920 0.33357441 0.31371134 1 C C6 1 0.02115644 0.46904939 0.24801353 1 C C7 1 0.42213428 0.86876197 0.04794450 1 C C8 1 0.81908095 0.26848280 0.84762777 1 C C9 1 0.61783500 1.06900394 0.44778678 1

C-41296-52-39

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.30802000 _cell_length_b 4.21515000 _cell_length_c 5.95558000 _cell_angle_alpha 89.81287000 _cell_angle_beta 81.32740000 _cell_angle_gamma 128.93913000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 63.33268273 _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 0.75147973 0.09276251 0.79046262 1 C C1 1 0.86078585 0.64304292 0.58477637 1 C C2 1 0.86153772 0.31789360 0.58459195 1 C C3 1 0.64457195 0.20951293 -0.00361103 1 C C4 1 0.51517727 0.98889054 0.22209767 1 C C5 1 0.99068824 0.22702858 0.35844861 1 C C6 1 -0.00915637 0.86374745 0.35876616 1 C C7 1 0.51528208 0.62555171 0.22239256 1 C C8 1 0.64396092 0.53476305 0.99647971 1 C C9 1 0.75330142 0.76003103 0.79048117 1

C-47664-5276-29

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.51591000 _cell_length_b 3.51783000 _cell_length_c 6.63820000 _cell_angle_alpha 89.99156000 _cell_angle_beta 89.99981000 _cell_angle_gamma 59.99391000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 71.09955813 _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 0.00443658 0.09353344 0.42851809 1 C C1 1 0.69996693 0.09369076 0.09572150 1 C C2 1 0.69996693 0.09369076 0.59572150 1 C C3 1 0.46794098 0.55753556 0.17852474 1 C C4 1 1.00415757 0.78992123 0.26243997 1 C C5 1 0.46794098 0.55753556 0.67852474 1 C C6 1 0.00415757 0.78992123 0.76243997 1 C C7 1 0.00443658 0.09353344 0.92851809 1 C C8 1 0.46812798 0.86163238 0.51247147 1 C C9 1 0.77172166 0.55785377 0.84582818 1 C C10 1 0.46812798 0.86163238 0.01247147 1 C C11 1 0.77172166 0.55785377 0.34582818 1

C-28262-8273-40

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.25864000 _cell_length_b 3.77058000 _cell_length_c 5.71281000 _cell_angle_alpha 80.03812000 _cell_angle_beta 103.53961000 _cell_angle_gamma 48.67971000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 59.86116843 _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 0.90384752 0.70795140 0.74584098 1 C C1 1 0.60847857 0.67043122 0.73529570 1 C C2 1 0.85664951 0.92869624 0.48468515 1 C C3 1 0.65535168 0.45036632 0.99625991 1 C C4 1 0.17705330 0.99536903 0.47756319 1 C C5 1 0.53015491 0.84337833 1.12263968 1 C C6 1 -0.01839128 0.53616943 0.35797593 1 C C7 1 0.32005679 0.45014929 0.26402940 1 C C8 1 0.19199936 0.92916557 0.21690371 1 C C9 1 0.33500364 0.38386557 1.00355845 1

C-113045-1591-9

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43232000 _cell_length_b 6.01512000 _cell_length_c 4.20117000 _cell_angle_alpha 70.36598000 _cell_angle_beta 90.07808000 _cell_angle_gamma 80.77144000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 57.04195919 _cell_formula_units_Z 8 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C C0 1 1.04724034 0.86933824 0.76739842 1 C C1 1 1.04707563 -0.13058643 0.43468331 1 C C2 1 0.32267878 0.37147729 0.36412343 1 C C3 1 0.32288990 0.37142100 0.69689545 1 C C4 1 0.54725398 -0.13064363 0.26740353 1 C C5 1 0.54707516 0.86943683 -0.06534467 1 C C6 1 0.82274685 0.37146825 0.86414825 1 C C7 1 -0.17715914 0.37140165 0.19688368 1

C-152591-5216-49

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48137000 _cell_length_b 3.68916000 _cell_length_c 4.21641000 _cell_angle_alpha 75.23507000 _cell_angle_beta 90.01860000 _cell_angle_gamma 109.63971000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 34.99729105 _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 0.40642879 0.14967184 0.60711883 1 C C1 1 0.08781565 0.50991247 0.90415971 1 C C2 1 0.66579487 0.66614253 0.03518572 1 C C3 1 -0.11296090 0.11141916 0.82927837 1 C C4 1 0.20849815 0.75228159 0.53124800 1 C C5 1 0.62965254 0.59497471 0.40057907 1

C-145307-9829-41

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.50070000 _cell_length_b 4.07018000 _cell_length_c 9.50614000 _cell_angle_alpha 94.47365000 _cell_angle_beta 105.55483000 _cell_angle_gamma 90.25490000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C16 _cell_volume 92.89616103 _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 0.41175844 0.93909833 0.56214702 1 C C1 1 0.62594540 0.43886643 0.76252889 1 C C2 1 0.07322103 0.42033880 0.03559195 1 C C3 1 0.19054937 0.79463064 0.03959488 1 C C4 1 0.87553325 0.23036384 0.88420096 1 C C5 1 0.63978318 0.27772551 0.27570034 1 C C6 1 -0.03067511 0.78659047 0.61917910 1 C C7 1 1.23855033 0.79428206 0.39204824 1 C C8 1 0.44355393 0.30021596 0.59402311 1 C C9 1 1.11076565 0.04645453 0.28037041 1 C C10 1 0.72969283 0.57115766 0.38541466 1 C C11 1 0.88513314 0.45700980 0.53760427 1 C C12 1 0.63598185 0.30518377 0.11289602 1 C C13 1 0.10897816 0.67411199 0.76995432 1 C C14 1 0.78489297 -0.06067826 0.11655951 1 C C15 1 0.09416716 0.92366008 0.88933551 1

C-148244-5888-61

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.89991000 _cell_length_b 4.98698000 _cell_length_c 4.23482000 _cell_angle_alpha 90.22957000 _cell_angle_beta 89.99681000 _cell_angle_gamma 113.27854000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 75.65661483 _cell_formula_units_Z 12 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C C0 1 1.00638408 0.10210015 0.44471831 1 C C1 1 0.00190156 0.09413586 0.08877763 1 C C2 1 1.14774655 0.38956807 0.59705516 1 C C3 1 0.07364712 0.86559584 0.61431962 1 C C4 1 0.54809626 0.59415358 0.09278575 1 C C5 1 0.45243571 0.62558432 0.42719933 1 C C6 1 0.60650143 0.89845581 0.94874307 1 C C7 1 0.07951287 0.62499380 0.42733829 1 C C8 1 0.20202242 -0.10126801 0.94875339 1 C C9 1 0.95255189 0.59362950 0.09274818 1 C C10 1 0.70147958 0.86513979 0.61448049 1 C C11 1 0.15291624 0.39850939 0.95277127 1

C-90804-2418-30

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48008000 _cell_length_b 2.48030000 _cell_length_c 8.54130000 _cell_angle_alpha 81.64946000 _cell_angle_beta 73.11665000 _cell_angle_gamma 59.98742000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 43.53465428 _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 0.78767211 0.71379763 1.02696942 1 C C1 1 0.97618805 -0.28697156 0.83755885 1 C C2 1 0.20522814 0.38085796 0.27561452 1 C C3 1 0.61989331 0.04656505 0.52656875 1 C C4 1 0.70550856 0.37933591 0.77494002 1 C C5 1 0.89040644 0.38014223 0.58915671 1 C C6 1 -0.19102269 1.04762848 0.33820296 1 C C7 1 0.39151919 0.38073692 0.08957998 1

C-193911-8410-43

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.51871000 _cell_length_b 4.75202000 _cell_length_c 5.42356000 _cell_angle_alpha 98.02185000 _cell_angle_beta 103.58649000 _cell_angle_gamma 74.72552000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 60.65975210 _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 1.17653421 0.43667228 0.68161847 1 C C1 1 -0.18864309 0.81495115 0.32507075 1 C C2 1 0.24809754 0.56372272 0.95042514 1 C C3 1 0.04666596 0.27542952 0.25723558 1 C C4 1 0.69510193 0.74623758 1.02485461 1 C C5 1 0.49583460 1.02780069 0.90743109 1 C C6 1 1.01085031 0.53337850 0.44359413 1 C C7 1 0.25761742 -0.00210213 0.39984937 1 C C8 1 0.45870577 0.28589766 0.09359360 1 C C9 1 0.32863967 0.12557284 0.66998217 1

C-172967-546-19

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.42603000 _cell_length_b 4.22093000 _cell_length_c 4.87187000 _cell_angle_alpha 90.91849000 _cell_angle_beta 119.84830000 _cell_angle_gamma 90.06181000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 43.26263796 _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 0.99488718 0.34923799 0.80060326 1 C C1 1 0.64495522 0.28879298 0.45181378 1 C C2 1 0.64107380 0.20257231 -0.05306994 1 C C3 1 -0.01146341 0.26349759 0.29560390 1 C C4 1 0.58271671 -0.14603084 0.88730831 1 C C5 1 1.05551919 0.69759346 0.86040660 1

C-113074-1713-2

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43027000 _cell_length_b 6.95794000 _cell_length_c 6.15497000 _cell_angle_alpha 121.72862000 _cell_angle_beta 89.04851000 _cell_angle_gamma 100.96135000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 86.47431034 _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 0.59788120 0.12042198 0.84996012 1 C C1 1 0.35131107 0.42844175 0.65835448 1 C C2 1 0.26450861 0.45368277 0.18336811 1 C C3 1 0.46176088 0.65016445 0.88098173 1 C C4 1 0.37515495 0.67550767 0.40584572 1 C C5 1 0.12846459 -0.01644775 0.21430948 1 C C6 1 -0.06881313 0.78701090 0.51680635 1 C C7 1 0.04186760 1.00893665 0.73906102 1 C C8 1 0.70851751 0.34223966 0.07233740 1 C C9 1 0.01798601 0.76178742 -0.00818441 1 C C10 1 0.79511370 0.31686320 0.54752833 1 C C11 1 0.68466131 1.09513931 0.32503948 1

C-184078-4879-19

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47865000 _cell_length_b 2.47800000 _cell_length_c 6.31221000 _cell_angle_alpha 78.69721000 _cell_angle_beta 78.69791000 _cell_angle_gamma 59.98408000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 32.69976781 _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 0.70646271 0.67624800 0.55944917 1 C C1 1 0.40052685 0.37082815 0.47646935 1 C C2 1 0.93218430 -0.10311450 0.89024371 1 C C3 1 0.84856659 0.81299250 0.14132433 1 C C4 1 0.48625503 0.45276066 0.22549094 1 C C5 1 0.62569632 0.59232878 0.80668509 1

C-13946-920-1

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.31571000 _cell_length_b 3.51716000 _cell_length_c 3.51879000 _cell_angle_alpha 120.02567000 _cell_angle_beta 90.00103000 _cell_angle_gamma 89.99787000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 35.52877623 _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 0.39737576 0.13295403 0.03057324 1 C C1 1 0.06346605 0.43750266 0.03032109 1 C C2 1 0.56343925 0.36477822 0.49409303 1 C C3 1 0.72940630 0.13334439 0.72607414 1 C C4 1 0.89722800 0.66958143 0.49393859 1 C C5 1 0.22937664 0.66942367 0.79882401 1

C-152585-9341-14

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.13969000 _cell_length_b 5.62493000 _cell_length_c 6.42371000 _cell_angle_alpha 61.19555000 _cell_angle_beta 80.59433000 _cell_angle_gamma 89.10153000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C14 _cell_volume 97.81165439 _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 0.22093032 0.76930763 -0.02413686 1 C C1 1 0.27984157 0.86232459 0.35758447 1 C C2 1 0.40436093 0.01602350 0.92416746 1 C C3 1 0.61657286 0.19939258 0.68293251 1 C C4 1 0.35341726 0.70014477 0.78653431 1 C C5 1 0.43538497 0.06300942 0.11856820 1 C C6 1 0.37523813 0.90981517 0.53855239 1 C C7 1 0.59152895 0.15013602 0.48903827 1 C C8 1 -0.20096303 0.44529498 0.63300808 1 C C9 1 0.66459057 0.51274312 0.82353924 1 C C10 1 0.65106542 0.30312558 0.07000007 1 C C11 1 1.02650838 0.62910386 0.40133126 1 C C12 1 0.99745513 0.58434419 0.20737373 1 C C13 1 -0.25377257 0.35108738 0.25034546 1

C-34629-5612-62

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48210000 _cell_length_b 3.66821000 _cell_length_c 5.56945000 _cell_angle_alpha 109.22132000 _cell_angle_beta 102.88448000 _cell_angle_gamma 90.01268000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 46.52707525 _cell_formula_units_Z 8 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C C0 1 1.06535961 0.35539786 0.37887743 1 C C1 1 0.56536671 0.59368292 0.37895910 1 C C2 1 0.18999202 0.21366919 0.62070201 1 C C3 1 0.29922849 0.58710890 0.84520559 1 C C4 1 -0.04442767 -0.01859953 0.15448910 1 C C5 1 0.79914421 0.82548423 0.84483694 1 C C6 1 0.69002672 0.97485379 0.62060905 1 C C7 1 0.45574791 0.74374903 0.15488507 1

C-50237-3905-37

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43196000 _cell_length_b 6.13274000 _cell_length_c 8.45384000 _cell_angle_alpha 73.18584000 _cell_angle_beta 81.68578000 _cell_angle_gamma 89.94244000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C18 _cell_volume 119.31556765 _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 0.77249474 1.17377456 0.54087912 1 C C1 1 0.13341378 0.06468817 0.81582079 1 C C2 1 0.03788846 -0.06500331 1.00055008 1 C C3 1 0.58803859 0.65367162 0.90584754 1 C C4 1 0.65655298 0.58258531 0.77111916 1 C C5 1 0.67848609 0.09725074 0.72886237 1 C C6 1 -0.03818144 0.29308981 1.14271716 1 C C7 1 0.39350402 0.77935104 0.28248730 1 C C8 1 1.19411895 0.54734595 0.69801003 1 C C9 1 0.26364336 0.48932360 0.55779122 1 C C10 1 0.33071506 0.91352951 0.40922399 1 C C11 1 0.88621956 0.61850958 0.29912032 1 C C12 1 -0.04249733 0.52223426 1.15900230 1 C C13 1 0.80918573 0.99618273 0.45263871 1 C C14 1 0.48712865 -0.03480948 1.09805515 1 C C15 1 0.80245593 0.44055475 0.47784487 1 C C16 1 0.47264104 0.19496035 1.12097746 1 C C17 1 0.04473993 0.68992014 0.99048232 1

C-141033-8048-14

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.28450000 _cell_length_b 3.25115000 _cell_length_c 4.22871000 _cell_angle_alpha 123.75678000 _cell_angle_beta 95.44122000 _cell_angle_gamma 99.06992000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 36.14664457 _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 1.05623363 0.57065701 0.88498072 1 C C1 1 0.84366093 1.02074950 0.12232965 1 C C2 1 0.41719392 0.93190282 0.88549246 1 C C3 1 0.78914198 0.13421328 0.50362226 1 C C4 1 0.47130116 0.81908483 0.50432713 1 C C5 1 0.20532839 0.38228986 0.12301079 1

C-172971-7940-37

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43156000 _cell_length_b 3.11766000 _cell_length_c 6.18613000 _cell_angle_alpha 100.04183000 _cell_angle_beta 91.28364000 _cell_angle_gamma 110.40111000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 43.10464674 _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 0.22997819 0.80605002 0.94212286 1 C C1 1 0.56305087 0.47205531 0.60888121 1 C C2 1 0.45343336 0.25234194 0.38626237 1 C C3 1 -0.21300473 -0.08043452 0.05286105 1 C C4 1 0.89661278 1.13927885 0.27547989 1 C C5 1 0.12006796 0.58557077 0.71961940 1

C-145335-4867-43

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.26857000 _cell_length_b 3.69002000 _cell_length_c 5.17447000 _cell_angle_alpha 101.46547000 _cell_angle_beta 108.29831000 _cell_angle_gamma 116.45407000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 48.65788047 _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 0.17612772 0.11338948 0.15134517 1 C C1 1 0.80623128 0.61392889 0.65168618 1 C C2 1 0.98235749 0.35404286 0.52363992 1 C C3 1 0.49282525 -0.08072244 0.28692254 1 C C4 1 0.61189872 0.85420316 1.02296170 1 C C5 1 0.43004159 0.41959587 0.78635367 1 C C6 1 0.35789463 0.54741316 0.38776111 1 C C7 1 0.29592342 1.04859853 0.88850040 1

C-152585-9341-20

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.86172000 _cell_length_b 4.42341000 _cell_length_c 4.56063000 _cell_angle_alpha 90.80934000 _cell_angle_beta 69.91086000 _cell_angle_gamma 89.40770000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 73.14791748 _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 0.08805879 0.71204190 0.35692590 1 C C1 1 0.83558491 0.45637521 0.81609923 1 C C2 1 0.48356204 0.09441308 0.56708768 1 C C3 1 0.86551959 0.47835264 0.32375527 1 C C4 1 0.71188390 0.32440647 0.59796712 1 C C5 1 0.73605085 0.34967112 0.10733371 1 C C6 1 0.27781045 0.89739136 0.80315632 1 C C7 1 1.07649323 0.70021008 0.67947324 1 C C8 1 0.29376035 0.90840504 0.12127572 1 C C9 1 0.49551561 0.10545829 0.24451962 1

C-193936-350-40

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.51410000 _cell_length_b 4.67740000 _cell_length_c 5.70643000 _cell_angle_alpha 81.01882000 _cell_angle_beta 61.95164000 _cell_angle_gamma 77.10604000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 57.62754660 _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 0.54232786 0.16058250 0.60358022 1 C C1 1 0.01046568 0.74298841 0.34562327 1 C C2 1 0.42749150 0.90473022 0.79539571 1 C C3 1 0.40162580 0.20788914 0.10833208 1 C C4 1 0.68337687 0.67917503 0.17903032 1 C C5 1 0.92022698 0.39130127 0.03417068 1 C C6 1 0.73397624 0.62701923 0.63927371 1 C C7 1 0.23120925 0.44930552 0.72085598 1 C C8 1 0.98028243 0.07217353 0.36904403 1 C C9 1 0.74585570 0.92440784 0.96319190 1