Datasets:

albertvillanova

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carbon_24

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C-102899-3014-6

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.35419000 _cell_length_b 3.35040000 _cell_length_c 7.08565000 _cell_angle_alpha 97.64376000 _cell_angle_beta 68.58592000 _cell_angle_gamma 90.61578000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 73.41022280 _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 0.24313194 0.69970880 0.51219935 1 C C1 1 0.90050846 0.01838772 0.50094780 1 C C2 1 0.43471825 0.35416219 0.17547369 1 C C3 1 0.60787532 -0.06995204 0.38697049 1 C C4 1 0.57808560 0.11239073 0.72643902 1 C C5 1 0.76353099 0.70040021 0.17032792 1 C C6 1 0.22621727 0.79260898 0.73038372 1 C C7 1 0.76342480 0.86591020 0.83981394 1 C C8 1 0.44203775 0.52577799 0.82769728 1 C C9 1 0.27369204 0.28725611 0.40141187 1 C C10 1 0.56199616 0.94622389 1.06338021 1 C C11 1 0.22503681 0.61285800 0.07043161 1

C-170335-8559-48

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48800000 _cell_length_b 4.30413000 _cell_length_c 5.56156000 _cell_angle_alpha 75.03887000 _cell_angle_beta 77.06834000 _cell_angle_gamma 73.22117000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 54.36643022 _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 0.46619285 0.28722692 -0.01336842 1 C C1 1 0.46523083 0.53719832 0.73670294 1 C C2 1 0.66678420 -0.06299021 -0.06228202 1 C C3 1 0.26755644 0.88697876 0.78765782 1 C C4 1 0.66557798 0.68701440 0.18752668 1 C C5 1 0.86701722 0.33742778 0.13645040 1 C C6 1 0.06482395 0.73708971 0.33751460 1 C C7 1 0.86757440 0.08724839 0.38708550 1 C C8 1 0.26790935 0.13732227 0.53701603 1 C C9 1 0.06475829 0.48720487 0.58681556 1

C-73655-1582-25

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.43907000 _cell_length_b 4.23987000 _cell_length_c 3.46933000 _cell_angle_alpha 89.97808000 _cell_angle_beta 88.63461000 _cell_angle_gamma 89.86705000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 50.57252608 _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 0.87654654 0.52230707 0.71954491 1 C C1 1 1.02933384 1.02481707 0.40595614 1 C C2 1 -0.03439695 -0.14349258 0.78563572 1 C C3 1 0.30677374 0.85648012 0.12855820 1 C C4 1 0.62369572 0.35889379 -0.02655863 1 C C5 1 0.36970125 0.52169132 0.21226763 1 C C6 1 0.11712942 0.35944158 0.46772146 1 C C7 1 0.68796933 1.02468393 0.06264087 1

C-184035-5891-46

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.92853000 _cell_length_b 4.89066000 _cell_length_c 4.74620000 _cell_angle_alpha 101.65943000 _cell_angle_beta 88.60808000 _cell_angle_gamma 93.73146000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C14 _cell_volume 89.11253419 _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 0.45160455 0.31992290 0.64745158 1 C C1 1 0.09445858 0.21591127 0.66661679 1 C C2 1 0.58572697 0.04904918 0.43536892 1 C C3 1 0.13932279 0.19624753 0.16019657 1 C C4 1 0.17368130 0.69701725 0.10437469 1 C C5 1 -0.10171698 0.17311495 0.92251598 1 C C6 1 0.94211785 0.15415771 0.41573049 1 C C7 1 0.47582287 0.55217085 0.48220442 1 C C8 1 0.68195826 0.90391242 0.90201647 1 C C9 1 0.38938618 0.96251613 0.14361861 1 C C10 1 0.64845204 0.40628122 0.93912461 1 C C11 1 0.35791756 0.46486944 0.18080039 1 C C12 1 0.86676106 0.67158207 0.97830283 1 C C13 1 0.56606607 0.81682880 0.60032054 1

C-102915-7408-61

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.28942000 _cell_length_b 3.35576000 _cell_length_c 8.96505000 _cell_angle_alpha 94.97093000 _cell_angle_beta 94.36402000 _cell_angle_gamma 96.71872000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C16 _cell_volume 97.53889630 _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 0.41186097 1.04763171 0.80796895 1 C C1 1 0.84795852 0.97830199 0.18865734 1 C C2 1 0.63398613 0.77049461 0.05425948 1 C C3 1 0.10865005 0.24653651 0.90787943 1 C C4 1 0.55267946 0.36895766 0.71671572 1 C C5 1 0.76612429 -0.09569841 0.90856405 1 C C6 1 0.39077550 0.51002254 0.31919254 1 C C7 1 0.27590918 0.36870077 0.46337803 1 C C8 1 1.17383138 0.30450978 0.18629976 1 C C9 1 -0.08590638 0.55085571 0.81612379 1 C C10 1 0.31878727 0.44982353 0.05296063 1 C C11 1 0.70901255 0.82889098 0.32308938 1 C C12 1 0.03174043 0.65790072 0.55511141 1 C C13 1 0.66328688 0.32019532 0.55647573 1 C C14 1 0.22753478 0.68024996 0.71549439 1 C C15 1 0.91968809 0.01299882 0.47358765 1

C-102891-3492-26

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43656000 _cell_length_b 7.56112000 _cell_length_c 6.23924000 _cell_angle_alpha 105.67104000 _cell_angle_beta 101.21818000 _cell_angle_gamma 90.03123000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C16 _cell_volume 108.38727186 _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 -0.08910594 0.39874296 0.98803915 1 C C1 1 0.63490487 0.67107429 0.43790564 1 C C2 1 0.56891339 0.29439939 0.30096337 1 C C3 1 0.37919637 0.49284534 0.92161741 1 C C4 1 0.83235936 0.20774273 0.83783800 1 C C5 1 0.30509472 0.11638088 0.78434369 1 C C6 1 0.10932652 0.57943882 0.38435817 1 C C7 1 0.03549327 0.38855884 0.23405694 1 C C8 1 0.95326196 0.79491693 0.05855324 1 C C9 1 0.23689918 0.93646208 0.64672318 1 C C10 1 1.00787563 -0.00817880 0.16750860 1 C C11 1 0.52924496 0.08755633 0.21177353 1 C C12 1 0.69937336 0.36241568 0.55907903 1 C C13 1 0.43086319 0.69998219 0.01340446 1 C C14 1 0.25134355 0.42706968 0.66415216 1 C C15 1 0.70199030 0.84992345 0.57640515 1

C-53816-1600-24

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.42852000 _cell_length_b 4.16186000 _cell_length_c 7.07838000 _cell_angle_alpha 94.08904000 _cell_angle_beta 90.03230000 _cell_angle_gamma 89.98077000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 71.36019130 _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 0.49321751 0.16531748 0.91861249 1 C C1 1 -0.00711273 0.65984756 0.34182504 1 C C2 1 -0.00666179 0.01419625 0.37664913 1 C C3 1 0.49323630 0.42134148 1.06084127 1 C C4 1 0.99192704 0.76624543 0.71744149 1 C C5 1 0.99312069 1.02252540 0.85946879 1 C C6 1 0.99320774 0.52667319 0.14063840 1 C C7 1 0.49334643 0.17167791 0.40155045 1 C C8 1 0.49183534 0.65999598 0.63787017 1 C C9 1 0.49291597 0.52580592 0.43659437 1

C-126151-6380-5

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.42671000 _cell_length_b 4.22793000 _cell_length_c 4.22935000 _cell_angle_alpha 92.80415000 _cell_angle_beta 90.05670000 _cell_angle_gamma 90.01157000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 43.34098040 _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 0.00277023 0.93121216 0.36741772 1 C C1 1 0.49923021 0.49757282 0.80151508 1 C C2 1 0.50095072 0.84746130 0.86097354 1 C C3 1 0.00077980 -0.00905257 0.71738397 1 C C4 1 0.50262244 0.90779898 0.21071961 1 C C5 1 0.99914400 0.34084822 -0.22166442 1

C-96694-8817-14

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43026000 _cell_length_b 2.43004000 _cell_length_c 8.46468000 _cell_angle_alpha 82.89315000 _cell_angle_beta 88.83775000 _cell_angle_gamma 120.01656000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 42.75530865 _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 0.61087585 0.47804066 0.87168670 1 C C1 1 0.71421585 0.76468643 0.53595735 1 C C2 1 0.38097636 0.09848884 0.53529746 1 C C3 1 0.47535865 0.28094120 0.20268432 1 C C4 1 1.14208608 0.61414701 0.20268259 1 C C5 1 -0.05578860 0.14457457 0.87168898 1

C-130538-6665-47

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.46114000 _cell_length_b 4.48759000 _cell_length_c 3.63303000 _cell_angle_alpha 73.61521000 _cell_angle_beta 63.43724000 _cell_angle_gamma 95.34507000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 33.28902323 _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 1.02059493 0.18166153 1.03260630 1 C C1 1 0.48932004 0.50385554 0.64505119 1 C C2 1 0.18195704 0.50385633 0.37144668 1 C C3 1 0.32777088 0.18151535 0.30655348 1 C C4 1 0.45183969 0.73688379 0.89199469 1 C C5 1 0.05636562 0.94742477 0.78703726 1

C-9620-6892-38

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47255000 _cell_length_b 3.28750000 _cell_length_c 7.74822000 _cell_angle_alpha 100.59176000 _cell_angle_beta 61.41717000 _cell_angle_gamma 67.88095000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 45.82172559 _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 0.25886478 0.63313267 0.64730389 1 C C1 1 0.71759345 0.17412188 0.82759585 1 C C2 1 0.03753782 0.49326754 0.50805674 1 C C3 1 0.75909787 0.13277826 0.14730220 1 C C4 1 0.21815198 0.67346641 0.32759582 1 C C5 1 0.07825063 0.45293380 0.82776482 1 C C6 1 0.53730473 0.99362196 0.00805844 1 C C7 1 0.57880915 0.95227833 0.32776478 1

C-130524-1316-14

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48769000 _cell_length_b 4.30521000 _cell_length_c 5.56066000 _cell_angle_alpha 75.00319000 _cell_angle_beta 77.08032000 _cell_angle_gamma 73.19565000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 54.35244101 _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 0.10520393 0.34946802 0.31774099 1 C C1 1 0.30222867 0.74931502 0.51802590 1 C C2 1 0.30306776 0.49946048 0.76755852 1 C C3 1 -0.09756084 0.94900886 0.11881828 1 C C4 1 0.50464848 0.14898361 0.71860804 1 C C5 1 -0.09794018 0.69917253 0.36818409 1 C C6 1 0.70385335 0.54965980 0.91737954 1 C C7 1 0.10518665 0.09902777 0.56852226 1 C C8 1 0.50338675 0.89887452 -0.03116231 1 C C9 1 0.70460873 0.29951769 0.16777329 1

C-13681-3389-17

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47388000 _cell_length_b 4.11790000 _cell_length_c 4.28084000 _cell_angle_alpha 89.98792000 _cell_angle_beta 90.00758000 _cell_angle_gamma 89.96324000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 43.60972205 _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 0.29240511 0.74953708 0.08781662 1 C C1 1 0.29235227 0.24944534 0.42113884 1 C C2 1 0.79224341 0.87519254 0.92111962 1 C C3 1 0.79239618 0.24953060 0.92114766 1 C C4 1 0.29234586 0.37519462 0.08780090 1 C C5 1 0.79227967 0.37511617 0.58780390 1 C C6 1 0.79234399 0.74945307 0.58782270 1 C C7 1 0.29220631 0.87511080 0.42111508 1

C-13919-5282-37

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43024000 _cell_length_b 3.89105000 _cell_length_c 5.80219000 _cell_angle_alpha 125.95168000 _cell_angle_beta 97.90865000 _cell_angle_gamma 93.00517000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 43.38138009 _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 0.26996303 0.71555737 0.90311755 1 C C1 1 0.93662970 0.38222404 0.23645088 1 C C2 1 0.49141110 0.60484396 0.34626682 1 C C3 1 0.15807777 0.27151063 0.67960015 1 C C4 1 0.60329636 0.04889071 0.56978421 1 C C5 1 0.82474444 -0.06182271 0.01293349 1

C-34615-6034-35

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.45612000 _cell_length_b 3.66575000 _cell_length_c 6.55442000 _cell_angle_alpha 71.98757000 _cell_angle_beta 89.99526000 _cell_angle_gamma 70.39721000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 52.51281398 _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 0.95771739 0.22166407 0.83103109 1 C C1 1 0.23581682 0.66577185 0.50765663 1 C C2 1 0.44838090 0.24446683 0.31154895 1 C C3 1 0.22062576 0.69640702 0.26286127 1 C C4 1 -0.13694921 0.41266731 0.59446727 1 C C5 1 0.59507112 -0.05117193 0.17505331 1 C C6 1 0.50003298 0.13702634 0.93835502 1 C C7 1 0.01147244 1.11862791 0.45721105 1

C-80157-890-19

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47430000 _cell_length_b 4.11739000 _cell_length_c 4.94679000 _cell_angle_alpha 89.96643000 _cell_angle_beta 59.97249000 _cell_angle_gamma 90.00190000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 43.63227963 _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 0.59312488 0.05573210 0.35731787 1 C C1 1 0.59256264 0.05578560 0.85734980 1 C C2 1 0.59309066 0.68095860 0.85704668 1 C C3 1 0.59363808 0.68081546 0.35701323 1 C C4 1 0.25931335 0.18092026 0.69059704 1 C C5 1 0.26021637 0.55570194 0.19038589 1 C C6 1 0.25988623 0.18084181 0.19051885 1 C C7 1 0.25965509 0.55580432 0.69046934 1

C-56503-8782-37

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.06421000 _cell_length_b 3.61711000 _cell_length_c 10.11083000 _cell_angle_alpha 91.25333000 _cell_angle_beta 125.00875000 _cell_angle_gamma 88.64636000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 91.75748166 _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 1.15745137 0.80482575 0.23523825 1 C C1 1 0.87467249 0.11438582 0.13884551 1 C C2 1 1.15790292 0.42324984 0.23546494 1 C C3 1 -0.09602182 0.61480619 0.48589828 1 C C4 1 1.12481362 0.42326882 0.88824921 1 C C5 1 0.61632831 0.30498513 0.39067534 1 C C6 1 0.61568102 -0.07641805 0.39054094 1 C C7 1 0.66443651 0.92325662 0.73342581 1 C C8 1 0.12508993 0.80494368 0.88830160 1 C C9 1 0.41076237 0.11457559 0.98454287 1 C C10 1 0.37465529 0.61444572 0.63837569 1 C C11 1 0.66436148 0.30466259 0.73329735 1

C-57150-429-18

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.49090000 _cell_length_b 4.07499000 _cell_length_c 7.09563000 _cell_angle_alpha 84.14261000 _cell_angle_beta 100.13014000 _cell_angle_gamma 89.99234000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 70.51844270 _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 0.24426740 1.11045935 0.70590493 1 C C1 1 0.57737260 0.52261065 0.37673013 1 C C2 1 0.76220946 0.62585745 0.73968093 1 C C3 1 0.39575400 0.88716525 1.01406590 1 C C4 1 0.78201801 0.26299792 0.77957820 1 C C5 1 0.14125182 1.00026350 0.50564406 1 C C6 1 0.64614042 0.77846386 0.51531114 1 C C7 1 0.29853418 0.77785880 0.81385381 1 C C8 1 -0.03872802 0.36604367 0.14285753 1 C C9 1 0.89093938 0.10994156 1.00413444 1 C C10 1 0.46506453 0.58066768 0.15079489 1 C C11 1 1.07334813 0.30739930 0.36913282 1

C-41304-5896-18

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.51794000 _cell_length_b 3.51762000 _cell_length_c 4.83335000 _cell_angle_alpha 68.68341000 _cell_angle_beta 111.32778000 _cell_angle_gamma 59.96456000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 35.52032758 _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 0.64233197 0.31471153 0.86143148 1 C C1 1 0.30920222 0.34317958 0.52811328 1 C C2 1 0.60637574 0.27833002 0.36137680 1 C C3 1 0.67118940 -0.01860934 0.19471792 1 C C4 1 0.24389269 0.94506310 0.69458250 1 C C5 1 0.27278498 -0.08354100 1.02814293 1

C-148252-2749-23

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.41937000 _cell_length_b 3.96679000 _cell_length_c 5.48968000 _cell_angle_alpha 74.95662000 _cell_angle_beta 86.61353000 _cell_angle_gamma 70.30158000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 67.66852293 _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 0.23930340 0.92957498 0.81984051 1 C C1 1 0.94855129 0.58049747 0.65084859 1 C C2 1 1.14868794 0.58147863 0.88223749 1 C C3 1 0.97812713 0.30449964 0.31840304 1 C C4 1 0.84135406 0.24832884 0.73733927 1 C C5 1 0.57895787 0.29417994 -0.04239178 1 C C6 1 0.20952522 0.53554576 0.43002776 1 C C7 1 0.29188990 0.91190547 0.32463092 1 C C8 1 0.63985289 0.24785556 0.50576663 1 C C9 1 0.54959014 0.89916949 0.57014450 1 C C10 1 0.80950942 0.52598112 0.06930230 1 C C11 1 0.49660834 0.91901450 0.06331767 1

C-34627-4459-23

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.45664000 _cell_length_b 4.26449000 _cell_length_c 6.78457000 _cell_angle_alpha 108.44956000 _cell_angle_beta 100.65216000 _cell_angle_gamma 89.19456000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 66.18689733 _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 0.47495957 0.28358431 0.99651729 1 C C1 1 0.58617564 0.04737351 0.64551848 1 C C2 1 0.17852724 0.23795761 0.75709001 1 C C3 1 0.62233344 0.68321859 0.64682107 1 C C4 1 0.74693089 0.77213812 0.32084554 1 C C5 1 1.14087582 0.60365180 0.75818891 1 C C6 1 0.16435437 0.27484112 0.32776730 1 C C7 1 0.62894233 0.65255096 0.08186701 1 C C8 1 0.03742263 1.14818136 0.07465751 1 C C9 1 0.30637138 -0.01787554 0.40562727 1 C C10 1 1.10525111 0.77787260 0.99704479 1 C C11 1 0.68154167 0.48821026 0.40599294 1

C-72740-7131-31

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.51681000 _cell_length_b 4.83543000 _cell_length_c 3.51884000 _cell_angle_alpha 43.30161000 _cell_angle_beta 59.98143000 _cell_angle_gamma 68.63560000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 35.53488257 _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 0.35976130 0.79069176 0.23390385 1 C C1 1 0.35995502 0.45749509 0.87114315 1 C C2 1 0.82358888 0.29103051 0.80577659 1 C C3 1 0.82326499 0.95737685 -0.16487694 1 C C4 1 0.05519232 0.12410047 0.20467717 1 C C5 1 0.12835909 0.62416422 0.16817587 1

C-148284-9021-2

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48448000 _cell_length_b 4.67699000 _cell_length_c 4.08630000 _cell_angle_alpha 83.31197000 _cell_angle_beta 89.99443000 _cell_angle_gamma 105.40794000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 45.44036618 _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 0.36011384 0.62021337 0.88882307 1 C C1 1 1.01614079 0.93238530 0.48222713 1 C C2 1 -0.47026855 -0.03806556 0.95724849 1 C C3 1 0.85893361 0.61759010 0.66409844 1 C C4 1 0.74278624 0.39082787 0.42159621 1 C C5 1 0.24173433 0.38915611 0.19530635 1 C C6 1 0.58785959 0.07603095 0.60141209 1 C C7 1 0.07189185 0.04819997 0.12673772 1

C-184066-1258-28

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.99634000 _cell_length_b 4.20848000 _cell_length_c 4.20818000 _cell_angle_alpha 120.00628000 _cell_angle_beta 77.72189000 _cell_angle_gamma 115.05272000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 41.62964228 _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 0.89098052 0.21063296 0.57494749 1 C C1 1 -0.10900719 0.54396640 0.24161194 1 C C2 1 0.89882989 0.21333456 0.24160776 1 C C3 1 -0.10115670 0.88000142 0.57493952 1 C C4 1 0.89099393 0.87729983 0.90827925 1 C C5 1 -0.10116899 0.54666798 0.90827507 1

C-130499-1826-44

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.44952000 _cell_length_b 4.90246000 _cell_length_c 5.45202000 _cell_angle_alpha 116.71599000 _cell_angle_beta 89.98469000 _cell_angle_gamma 90.02295000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 58.48217445 _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 0.66833532 0.69207778 0.76673033 1 C C1 1 0.16832773 0.86545621 0.44021690 1 C C2 1 0.16826278 0.20940009 0.59660333 1 C C3 1 0.66819120 0.43729944 0.05874881 1 C C4 1 0.66859442 0.91229782 0.05843033 1 C C5 1 0.66837578 0.24678618 0.20262063 1 C C6 1 0.66812032 0.36545342 0.76679325 1 C C7 1 0.16838385 0.67821528 0.59611949 1 C C8 1 0.66841796 0.76886211 0.24671659 1 C C9 1 0.16830325 0.34133977 0.39132884 1

C-76040-1153-52

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.45518000 _cell_length_b 6.70579000 _cell_length_c 6.70163000 _cell_angle_alpha 92.55710000 _cell_angle_beta 76.42307000 _cell_angle_gamma 75.53011000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C16 _cell_volume 103.22272539 _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 0.01330145 0.51149465 0.38465559 1 C C1 1 0.29751761 0.16469419 0.49885609 1 C C2 1 0.54954682 0.91643492 0.73413686 1 C C3 1 0.61548962 0.93835744 0.49291236 1 C C4 1 0.78647257 0.47451051 0.75968431 1 C C5 1 0.37602067 0.83376654 0.15300880 1 C C6 1 0.43465563 0.61425183 0.38425338 1 C C7 1 0.31324337 0.29024940 0.35280642 1 C C8 1 0.94030082 0.82498511 0.04787235 1 C C9 1 0.61887655 0.23763772 0.13514627 1 C C10 1 0.41616737 0.15066355 0.81061019 1 C C11 1 -0.05635126 0.24322648 0.71517317 1 C C12 1 0.20603647 0.21291146 1.03366456 1 C C13 1 0.21473410 0.57924718 0.77818669 1 C C14 1 1.25011161 0.84162285 0.38541663 1 C C15 1 0.06691419 0.81230276 0.81427122 1

C-28246-1719-39

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.51090000 _cell_length_b 4.19399000 _cell_length_c 6.35941000 _cell_angle_alpha 117.61231000 _cell_angle_beta 80.60310000 _cell_angle_gamma 95.93895000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 58.51557535 _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 0.69037422 0.73344134 0.52646104 1 C C1 1 0.37540455 0.30060087 0.68437288 1 C C2 1 1.00604084 0.05913541 0.95117190 1 C C3 1 0.45522516 0.53631662 0.92981084 1 C C4 1 0.46873359 -0.06668666 1.02578551 1 C C5 1 0.16723279 0.94370913 0.67253635 1 C C6 1 0.92741426 0.46144511 0.04407344 1 C C7 1 0.50606544 0.35620280 0.49420784 1 C C8 1 0.40342499 0.00244069 0.28611454 1 C C9 1 -0.15275293 0.78168228 0.29681345 1

C-76026-3583-5

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.26635000 _cell_length_b 3.68810000 _cell_length_c 4.70664000 _cell_angle_alpha 75.22915000 _cell_angle_beta 90.01106000 _cell_angle_gamma 63.58060000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 48.67495560 _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 0.70731449 -0.13402337 0.38716298 1 C C1 1 0.57767452 0.86622897 0.88711637 1 C C2 1 0.75842742 0.19589173 0.75191973 1 C C3 1 0.14139271 -0.00247499 1.01540032 1 C C4 1 1.01171408 0.99806100 0.51530900 1 C C5 1 0.96011592 0.66863978 0.14980227 1 C C6 1 0.19574877 0.19549135 0.25181269 1 C C7 1 0.52269338 0.66911622 0.64986454 1

C-73629-2757-3

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.39865000 _cell_length_b 3.39816000 _cell_length_c 4.78736000 _cell_angle_alpha 102.63246000 _cell_angle_beta 57.34730000 _cell_angle_gamma 93.87137000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 45.33904645 _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 0.67272561 0.25227596 0.31177588 1 C C1 1 0.41856610 -0.07584113 0.75706377 1 C C2 1 0.01877967 -0.13104907 0.10166314 1 C C3 1 0.76554460 0.54172255 0.54695297 1 C C4 1 0.77241659 0.28238474 0.76090250 1 C C5 1 0.66540714 0.51371352 0.09903609 1 C C6 1 0.19146113 0.73415463 0.31222265 1 C C7 1 0.24606946 0.06194061 0.54735000 1

C-9622-7780-19

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.45629000 _cell_length_b 3.66578000 _cell_length_c 6.90736000 _cell_angle_alpha 98.19146000 _cell_angle_beta 69.15119000 _cell_angle_gamma 70.40101000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 52.27727268 _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 0.64741208 0.80848858 0.83763387 1 C C1 1 0.33870542 0.99308754 0.55405635 1 C C2 1 0.66083516 0.50673305 0.97523563 1 C C3 1 0.62704590 0.24190144 0.64120268 1 C C4 1 0.35230874 0.69145801 0.69164143 1 C C5 1 0.32661884 0.70160719 0.21154171 1 C C6 1 0.37240231 0.25805833 0.88809430 1 C C7 1 0.67232845 0.79869275 0.31758593 1

C-40108-9032-7

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.52840000 _cell_length_b 4.56462000 _cell_length_c 8.24976000 _cell_angle_alpha 78.38853000 _cell_angle_beta 72.12281000 _cell_angle_gamma 73.82613000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C14 _cell_volume 86.32759460 _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 0.70167756 0.56403683 0.58203683 1 C C1 1 0.44271558 0.28051176 0.98095001 1 C C2 1 0.99625666 0.04451445 0.54669879 1 C C3 1 1.10304038 0.19260899 0.36658497 1 C C4 1 0.67811612 0.11620240 0.82778476 1 C C5 1 -0.07705462 0.75884042 0.26409091 1 C C6 1 -0.15316631 0.76818602 0.83244338 1 C C7 1 0.31014858 0.63608154 0.93554145 1 C C8 1 0.91029631 0.52367040 0.39379451 1 C C9 1 0.06513978 0.72957258 0.63510210 1 C C10 1 0.77974219 0.24735892 0.66220107 1 C C11 1 0.07604001 0.80308677 0.08739295 1 C C12 1 0.74137714 0.09738316 0.27615028 1 C C13 1 -0.08764845 0.14904156 1.07773939 1

C-106863-9358-57

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.42634000 _cell_length_b 6.37641000 _cell_length_c 6.23632000 _cell_angle_alpha 38.35367000 _cell_angle_beta 78.68872000 _cell_angle_gamma 78.86866000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 58.58463492 _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 -0.20885244 0.37878358 0.85387107 1 C C1 1 0.30575365 0.51970639 0.68231517 1 C C2 1 0.00611668 0.89151087 0.92361866 1 C C3 1 0.45588339 0.84864117 0.06651711 1 C C4 1 0.77338562 0.04707546 0.22794412 1 C C5 1 0.65206405 0.04902679 0.46963094 1 C C6 1 0.33140413 0.85102288 0.30786526 1 C C7 1 1.10332411 1.00559008 0.61278968 1

C-13694-2590-58

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.45949000 _cell_length_b 6.67928000 _cell_length_c 4.54346000 _cell_angle_alpha 74.19177000 _cell_angle_beta 105.68733000 _cell_angle_gamma 90.00381000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 68.92180365 _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 -0.03294885 0.40258439 1.00522912 1 C C1 1 0.36574951 0.47503829 0.79971276 1 C C2 1 0.80149787 0.20128397 0.67475063 1 C C3 1 0.74802976 1.00686377 0.56993996 1 C C4 1 0.10202698 0.48484758 0.26977795 1 C C5 1 0.32380971 0.87893347 0.72098613 1 C C6 1 0.25608771 0.33790520 0.58076436 1 C C7 1 -0.01676830 0.16571996 0.04345612 1 C C8 1 0.51385740 0.83600287 0.09657031 1 C C9 1 0.09523963 0.71013044 0.25709342 1 C C10 1 0.55857593 0.04585520 0.19418184 1 C C11 1 1.27042406 0.69123557 0.60730619 1

C-53818-5632-5

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.26107000 _cell_length_b 3.63192000 _cell_length_c 4.23600000 _cell_angle_alpha 131.50134000 _cell_angle_beta 84.68907000 _cell_angle_gamma 104.52109000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 36.18688101 _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 0.45326994 1.24101178 0.75419756 1 C C1 1 0.86800006 0.48775415 0.38301512 1 C C2 1 0.13684689 -0.07633161 0.43717628 1 C C3 1 0.08098288 0.03815937 0.17047863 1 C C4 1 0.71951732 0.67762420 0.80947446 1 C C5 1 0.50786542 0.12717511 0.02180325 1

C-40126-7915-15

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48148000 _cell_length_b 3.68866000 _cell_length_c 4.21852000 _cell_angle_alpha 104.92542000 _cell_angle_beta 89.93906000 _cell_angle_gamma 109.63422000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 34.98606509 _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 0.58866356 0.32125104 0.70531000 1 C C1 1 0.81033648 0.76678531 0.91168993 1 C C2 1 1.13058092 0.40938419 0.20958443 1 C C3 1 0.55219989 0.25253976 0.34044236 1 C C4 1 0.33052697 0.80700549 0.13406243 1 C C5 1 0.01028253 0.16440661 0.83616793 1

C-106893-7976-55

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.40821000 _cell_length_b 6.24246000 _cell_length_c 6.69860000 _cell_angle_alpha 118.73857000 _cell_angle_beta 111.01860000 _cell_angle_gamma 90.27372000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 80.46657238 _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 0.21596967 0.28590747 0.16967954 1 C C1 1 0.55021181 0.88870661 0.00357411 1 C C2 1 0.77073913 0.65298866 0.21827281 1 C C3 1 0.70092424 1.08643893 0.65176060 1 C C4 1 0.25285098 0.53823582 0.20214003 1 C C5 1 0.46427529 0.30157357 0.41520272 1 C C6 1 0.80005462 0.90467111 0.24891020 1 C C7 1 0.56443110 0.13424390 0.01794419 1 C C8 1 0.45103388 0.05592370 0.40052732 1 C C9 1 0.69934856 0.53900576 0.65143108 1 C C10 1 0.31299007 0.65221908 0.76651080 1 C C11 1 0.31458745 0.10319289 0.76660130 1

C-126143-7642-15

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.41051000 _cell_length_b 3.58558000 _cell_length_c 9.26091000 _cell_angle_alpha 82.61607000 _cell_angle_beta 67.09724000 _cell_angle_gamma 70.08635000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 69.32326371 _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 0.17207840 0.75935361 0.76446823 1 C C1 1 0.66722325 0.53080795 0.51080573 1 C C2 1 0.81846570 0.48168782 0.76048714 1 C C3 1 0.34567278 -0.09219563 0.59976023 1 C C4 1 0.55721422 0.19689667 1.02701382 1 C C5 1 0.90761484 0.26612995 0.10396927 1 C C6 1 0.59976633 0.40969367 0.26291229 1 C C7 1 0.15473351 0.33232429 0.58627602 1 C C8 1 0.84730010 0.12611790 0.85909948 1 C C9 1 -0.04695982 0.47208206 0.34008490 1

C-73645-3621-3

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47374000 _cell_length_b 4.80378000 _cell_length_c 4.80370000 _cell_angle_alpha 61.94168000 _cell_angle_beta 104.93906000 _cell_angle_gamma 75.10256000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 43.61788287 _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 0.49792865 0.55497602 0.29208381 1 C C1 1 0.49880598 0.74172092 0.47938749 1 C C2 1 0.83223127 0.47142294 0.87562356 1 C C3 1 0.83125950 0.65859583 0.06245288 1 C C4 1 -0.50120130 1.24168581 -0.02053832 1 C C5 1 0.83236533 0.97144676 0.37573368 1 C C6 1 -0.16861500 1.15864229 0.56256092 1 C C7 1 0.49805136 0.05498265 0.79219548 1

C-13937-9715-22

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.33961000 _cell_length_b 3.63444000 _cell_length_c 4.03057000 _cell_angle_alpha 68.30714000 _cell_angle_beta 81.20323000 _cell_angle_gamma 95.72560000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 44.26661463 _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 0.35735011 0.57447261 0.79110168 1 C C1 1 0.66202090 0.84640297 0.48297693 1 C C2 1 0.85465716 0.63378512 0.29007379 1 C C3 1 0.66236711 0.22772355 0.48342737 1 C C4 1 1.16464996 0.78671562 0.98424841 1 C C5 1 0.35674146 0.19277224 0.79093663 1

C-145378-5350-42

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.46946000 _cell_length_b 3.78391000 _cell_length_c 5.68728000 _cell_angle_alpha 89.99134000 _cell_angle_beta 64.05737000 _cell_angle_gamma 89.97912000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 47.78805854 _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 0.62255609 0.72345794 0.61516246 1 C C1 1 0.62232705 0.32263671 0.61522520 1 C C2 1 0.28416026 0.82914985 0.45551717 1 C C3 1 0.41188020 0.02301407 0.82254243 1 C C4 1 0.55341888 0.33627006 0.18111461 1 C C5 1 0.73549236 1.02281169 0.99550099 1 C C6 1 0.55373914 0.70892609 0.18100199 1 C C7 1 0.28395672 0.21665878 0.45559915 1

C-56473-8976-31

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.44617000 _cell_length_b 5.64223000 _cell_length_c 8.84582000 _cell_angle_alpha 116.23030000 _cell_angle_beta 97.60468000 _cell_angle_gamma 88.96805000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C16 _cell_volume 108.44080881 _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 0.64619400 0.31573201 0.38252996 1 C C1 1 0.69129775 0.13577280 0.44911770 1 C C2 1 -0.02791800 0.26405913 1.01629082 1 C C3 1 0.19442825 -0.00576640 0.44382262 1 C C4 1 0.38837714 0.43517132 0.83958653 1 C C5 1 0.04367693 -0.14611086 0.11748968 1 C C6 1 0.24917530 0.87149489 0.56109569 1 C C7 1 0.52136016 0.94421868 0.07960629 1 C C8 1 0.82333526 0.67345083 0.71197832 1 C C9 1 0.77839830 0.82497024 0.62090385 1 C C10 1 0.47589040 0.12353316 0.01232185 1 C C11 1 0.10728402 0.75722002 0.24323196 1 C C12 1 0.91765467 0.38812269 0.89947296 1 C C13 1 0.05997091 0.50101062 0.21789141 1 C C14 1 1.12382362 0.40601775 0.34452997 1 C C15 1 0.34315220 0.58769392 0.74895348 1

C-193932-9509-24

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.60712000 _cell_length_b 3.60894000 _cell_length_c 8.52551000 _cell_angle_alpha 67.15227000 _cell_angle_beta 105.93660000 _cell_angle_gamma 124.49311000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C14 _cell_volume 84.07672939 _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 0.37778059 0.33476625 0.78903196 1 C C1 1 0.86861612 0.50049697 0.57476937 1 C C2 1 0.95106820 0.65875503 0.00229294 1 C C3 1 0.48752474 0.01836133 0.21499135 1 C C4 1 0.74458294 0.12631941 0.07506145 1 C C5 1 0.60014663 0.74756416 0.86492908 1 C C6 1 0.79112111 0.41987257 0.28927311 1 C C7 1 0.28018517 0.56641867 0.36505212 1 C C8 1 0.67966178 0.69197776 0.63887404 1 C C9 1 0.32841961 0.77979549 0.50195863 1 C C10 1 0.41090617 0.93876442 -0.07090091 1 C C11 1 0.99873806 0.87159249 0.13948724 1 C C12 1 0.90199507 0.10455903 0.71506881 1 C C13 1 0.53458882 0.31189443 0.42946491 1

C-126140-1845-39

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.27534000 _cell_length_b 5.42608000 _cell_length_c 5.81101000 _cell_angle_alpha 62.46910000 _cell_angle_beta 75.59424000 _cell_angle_gamma 58.49738000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C14 _cell_volume 101.91755690 _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 0.92953585 -0.06366488 0.58739562 1 C C1 1 0.12777129 0.24202670 0.88777844 1 C C2 1 0.45523002 0.24280325 0.88862391 1 C C3 1 0.89101297 0.80340620 0.45297879 1 C C4 1 0.84257251 0.52272570 0.16982133 1 C C5 1 0.20457965 0.65755581 0.31483816 1 C C6 1 0.25838998 0.93502283 0.58750130 1 C C7 1 0.56364473 0.80255729 0.45212204 1 C C8 1 0.76041194 0.11090337 0.75278904 1 C C9 1 0.48285815 0.38653158 1.02701719 1 C C10 1 0.17662370 0.52063543 0.17286406 1 C C11 1 0.53598966 0.65800418 0.31461018 1 C C12 1 0.81432410 0.38707397 1.02668896 1 C C13 1 0.08927595 0.10959638 0.75288540 1

C-34655-7081-13

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48438000 _cell_length_b 5.01249000 _cell_length_c 4.04871000 _cell_angle_alpha 113.83584000 _cell_angle_beta 101.03898000 _cell_angle_gamma 85.57526000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 45.26466089 _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 0.97833773 0.86983252 1.05641012 1 C C1 1 0.29811151 0.67931683 0.57136077 1 C C2 1 0.11476417 0.15324237 0.38708227 1 C C3 1 0.79835071 0.86992422 0.66674104 1 C C4 1 1.16740705 0.39508698 0.23906772 1 C C5 1 0.66717585 0.15365949 0.61853359 1 C C6 1 0.47811531 0.67952322 0.96123193 1 C C7 1 0.61496916 0.39551868 1.00855557 1

C-53844-8150-2

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43201000 _cell_length_b 5.79004000 _cell_length_c 5.70108000 _cell_angle_alpha 66.93943000 _cell_angle_beta 101.11340000 _cell_angle_gamma 99.61189000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 72.10627550 _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 0.04933567 0.87439751 0.49554019 1 C C1 1 0.45068012 0.07470738 0.09568063 1 C C2 1 0.24610553 0.47426022 0.29542665 1 C C3 1 0.51643781 -0.06016784 0.36197259 1 C C4 1 0.84880582 0.27448960 0.69562020 1 C C5 1 0.31364441 0.33953827 0.56177984 1 C C6 1 0.71216108 0.53964411 0.16170449 1 C C7 1 0.91642035 0.13995318 0.96194819 1 C C8 1 0.64666316 0.67426487 0.89538607 1 C C9 1 0.11388414 0.73972281 0.76181325 1

C-157685-398-31

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48301000 _cell_length_b 4.26565000 _cell_length_c 5.56596000 _cell_angle_alpha 104.91729000 _cell_angle_beta 89.98839000 _cell_angle_gamma 89.99146000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 56.96590857 _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 0.92300697 1.00765571 0.41088464 1 C C1 1 0.42317040 0.12724498 0.30008446 1 C C2 1 -0.07743779 0.22839989 0.67669767 1 C C3 1 0.92232756 0.54655271 0.05925103 1 C C4 1 0.42249701 0.49494944 0.42367565 1 C C5 1 0.92257611 0.17881063 0.93616154 1 C C6 1 0.42230875 0.66600284 0.94823551 1 C C7 1 0.42264405 1.03180790 1.01658289 1 C C8 1 0.42247476 0.44466450 0.68293965 1 C C9 1 -0.07752904 0.64182131 0.34302015 1

C-107736-3593-10

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.51110000 _cell_length_b 5.42175000 _cell_length_c 4.93270000 _cell_angle_alpha 55.00229000 _cell_angle_beta 59.45315000 _cell_angle_gamma 62.42451000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 45.95807486 _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 0.60499886 0.50231589 0.80601399 1 C C1 1 0.37146913 0.69885839 0.34078016 1 C C2 1 0.71200896 1.01896794 0.68114038 1 C C3 1 0.34525263 0.01901600 1.04745385 1 C C4 1 0.63003085 0.18222878 0.09939913 1 C C5 1 0.26407730 0.18232242 0.46587648 1 C C6 1 -0.03050757 0.50261632 0.43872966 1 C C7 1 0.00670154 0.69849956 0.70793226 1

C-113036-345-60

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.45665000 _cell_length_b 3.66048000 _cell_length_c 6.37685000 _cell_angle_alpha 75.03830000 _cell_angle_beta 90.03357000 _cell_angle_gamma 109.63901000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 51.94264086 _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 0.55791758 0.28273962 0.56239100 1 C C1 1 0.33491716 0.83481151 0.61527957 1 C C2 1 0.28482693 0.73045654 0.24144015 1 C C3 1 -0.16308778 0.83446521 0.13680757 1 C C4 1 0.55524950 0.27711225 0.81357098 1 C C5 1 0.78100599 0.72534171 0.76082417 1 C C6 1 -0.06568841 0.03288541 0.90010909 1 C C7 1 1.18112893 0.52728076 0.47687178 1

C-170894-4901-30

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.70147000 _cell_length_b 4.68645000 _cell_length_c 4.75737000 _cell_angle_alpha 67.73930000 _cell_angle_beta 71.84369000 _cell_angle_gamma 74.69948000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 52.23205595 _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 0.53482521 0.32314619 0.58541919 1 C C1 1 0.82363133 0.12940401 0.10215994 1 C C2 1 0.69441373 0.83159024 0.26461549 1 C C3 1 1.03794119 0.15256735 0.75671696 1 C C4 1 0.75040743 0.34766339 0.23899523 1 C C5 1 0.42753611 0.66921890 0.56162357 1 C C6 1 0.88067914 0.64493165 0.07710254 1 C C7 1 0.14577316 0.80760568 0.77951658 1

C-141022-7340-28

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48687000 _cell_length_b 4.30337000 _cell_length_c 4.30369000 _cell_angle_alpha 131.79284000 _cell_angle_beta 73.22065000 _cell_angle_gamma 106.76465000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 32.57777850 _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 0.76176760 0.74412417 0.15683875 1 C C1 1 0.42866416 0.41081018 0.49015656 1 C C2 1 0.59544770 0.82759352 0.57362789 1 C C3 1 -0.07123185 0.16089469 0.24026170 1 C C4 1 0.26188009 0.49421814 0.90692417 1 C C5 1 0.09534351 1.07747601 0.82352094 1

C-80146-3724-54

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43389000 _cell_length_b 5.38250000 _cell_length_c 4.97635000 _cell_angle_alpha 108.31001000 _cell_angle_beta 102.48044000 _cell_angle_gamma 101.46648000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 57.87405426 _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 0.54427887 0.98675750 1.00192024 1 C C1 1 0.54431631 0.48672695 0.50181934 1 C C2 1 1.04379854 0.40290005 0.58471552 1 C C3 1 1.04539584 0.23814718 0.75325253 1 C C4 1 0.54491010 0.15434218 0.83602308 1 C C5 1 0.54249934 0.65128614 0.33301947 1 C C6 1 1.04345370 0.90254126 1.08414709 1 C C7 1 0.04296400 0.73506264 0.25021503 1

C-92148-9593-22

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48242000 _cell_length_b 3.74832000 _cell_length_c 3.84201000 _cell_angle_alpha 89.97740000 _cell_angle_beta 89.97612000 _cell_angle_gamma 89.99236000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 35.74953007 _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 0.60196530 1.07146919 0.38090318 1 C C1 1 0.10198053 0.30734012 0.79132479 1 C C2 1 0.60188211 0.80376291 0.08591637 1 C C3 1 0.10186185 0.30719896 0.38076107 1 C C4 1 0.60203545 0.07168438 0.79148611 1 C C5 1 1.10188057 0.57513045 0.08581588 1

C-176689-6597-20

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43114000 _cell_length_b 3.89989000 _cell_length_c 4.72394000 _cell_angle_alpha 95.81408000 _cell_angle_beta 105.86617000 _cell_angle_gamma 90.84058000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 42.81856264 _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 0.42371269 0.72711700 0.90352275 1 C C1 1 0.64359708 0.28014238 0.34652585 1 C C2 1 0.31058728 0.94707747 0.68009806 1 C C3 1 -0.02217672 0.61509424 1.01415921 1 C C4 1 0.08948648 0.39216515 0.23588938 1 C C5 1 0.75672249 0.06018192 0.56995054 1

C-80174-5232-24

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47300000 _cell_length_b 7.82619000 _cell_length_c 5.74053000 _cell_angle_alpha 54.33115000 _cell_angle_beta 64.47547000 _cell_angle_gamma 89.95566000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 76.54924368 _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 0.52871398 0.43101283 0.63926303 1 C C1 1 0.61115381 0.42281762 1.05674773 1 C C2 1 0.92282095 0.10720840 0.74428088 1 C C3 1 0.56266138 0.74591873 0.10455630 1 C C4 1 -0.04252549 0.42247022 0.21023959 1 C C5 1 0.95808629 0.92229440 0.70976872 1 C C6 1 0.61165264 0.92248765 0.55639638 1 C C7 1 0.87529024 -0.06978774 0.29241960 1 C C8 1 0.92324773 0.60724530 0.24450362 1 C C9 1 0.56174565 0.24592954 0.60484295 1 C C10 1 0.52887408 0.93081189 0.13881802 1 C C11 1 -0.12482266 0.43057155 0.79279609 1

C-53830-4868-36

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.45424000 _cell_length_b 3.95528000 _cell_length_c 10.53631000 _cell_angle_alpha 85.51052000 _cell_angle_beta 83.46290000 _cell_angle_gamma 57.58884000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C14 _cell_volume 85.76606479 _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 0.28706066 0.36393232 0.14812533 1 C C1 1 0.65159817 0.64887350 0.90161087 1 C C2 1 0.49190536 0.11182713 0.26808188 1 C C3 1 0.64339658 -0.00374472 0.68090998 1 C C4 1 0.44289299 0.61511631 0.39545695 1 C C5 1 0.38852201 0.36543456 0.90092039 1 C C6 1 0.27430071 0.96849676 0.47859199 1 C C7 1 0.54421004 0.61722527 0.14826511 1 C C8 1 0.55721527 0.01134415 0.81778797 1 C C9 1 1.23705044 0.85345859 0.26832091 1 C C10 1 0.34003483 -0.13058586 0.02831721 1 C C11 1 0.18986313 0.98103270 0.61552281 1 C C12 1 0.18006678 0.33110029 0.39490347 1 C C13 1 0.59475834 0.12728940 0.02805742 1

C-57152-1382-35

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47383000 _cell_length_b 7.25034000 _cell_length_c 5.43449000 _cell_angle_alpha 104.76644000 _cell_angle_beta 90.31020000 _cell_angle_gamma 97.73241000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C16 _cell_volume 93.31706657 _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 0.78031368 0.34550396 0.10244129 1 C C1 1 1.14684603 0.87579818 0.82423837 1 C C2 1 -0.19618723 0.42439812 0.87212450 1 C C3 1 0.40317728 0.64046246 0.21675176 1 C C4 1 0.11942117 0.98108374 0.42082496 1 C C5 1 0.67920542 0.99659706 -0.16434773 1 C C6 1 0.95456212 0.74833795 0.34400312 1 C C7 1 0.70120663 0.13371235 0.09360727 1 C C8 1 0.27042692 0.30928577 0.45354033 1 C C9 1 0.76068651 0.28840285 0.60595392 1 C C10 1 0.19091875 0.11397502 0.24525105 1 C C11 1 0.35784264 0.67565823 0.74156027 1 C C12 1 0.89637384 0.71286287 0.60821548 1 C C13 1 0.35197768 0.55263177 0.91741638 1 C C14 1 0.31691037 0.42938900 0.25468389 1 C C15 1 0.67251700 0.06269747 0.58674684 1

C-176683-1873-38

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.46362000 _cell_length_b 3.39330000 _cell_length_c 5.28604000 _cell_angle_alpha 86.64710000 _cell_angle_beta 89.97263000 _cell_angle_gamma 68.72739000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 41.09862581 _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 1.19656406 0.78779216 0.52300181 1 C C1 1 0.96819436 0.24119205 0.45190757 1 C C2 1 0.37526973 0.42799868 0.32521602 1 C C3 1 0.34153268 0.49583635 0.05017755 1 C C4 1 0.79055310 0.59927498 0.64828123 1 C C5 1 -0.17583114 0.53016428 0.92346002 1

C-113041-727-4

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.44783000 _cell_length_b 5.87586000 _cell_length_c 6.13235000 _cell_angle_alpha 87.92024000 _cell_angle_beta 89.91002000 _cell_angle_gamma 114.58210000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 80.14181343 _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 1.16543967 0.64887101 0.11987356 1 C C1 1 -0.01337487 -0.02714722 0.90435298 1 C C2 1 0.46920354 0.95055234 0.43588560 1 C C3 1 -0.07883133 0.40265504 0.17904048 1 C C4 1 0.21446784 0.69598046 0.53049485 1 C C5 1 1.29875582 0.28019346 0.25835392 1 C C6 1 0.59498366 0.57603059 0.56156687 1 C C7 1 0.33020708 0.31174120 0.53239223 1 C C8 1 0.82151901 0.80543589 0.10418497 1 C C9 1 0.68681718 0.16827019 0.59626337 1 C C10 1 0.56569739 1.05133317 0.81805600 1 C C11 1 0.01383892 0.99453995 0.29581097 1

C-136233-1177-47

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48125000 _cell_length_b 3.68927000 _cell_length_c 4.21577000 _cell_angle_alpha 104.76561000 _cell_angle_beta 90.01122000 _cell_angle_gamma 109.64832000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 34.98728394 _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 0.07406979 0.57826002 0.82851920 1 C C1 1 0.39489174 0.21887979 0.12640121 1 C C2 1 -0.12424387 0.18057331 0.90400856 1 C C3 1 0.65241076 0.73536383 0.69770461 1 C C4 1 0.19773703 0.82079805 0.20142076 1 C C5 1 0.61949196 0.66434600 0.33257095 1

C-73665-9416-27

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.23976000 _cell_length_b 3.58937000 _cell_length_c 4.38619000 _cell_angle_alpha 92.13908000 _cell_angle_beta 65.56862000 _cell_angle_gamma 72.67619000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 57.01805453 _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 0.50996599 0.05194585 0.09868163 1 C C1 1 0.69705450 0.33921315 0.63028651 1 C C2 1 0.19416866 -0.18825466 0.65199632 1 C C3 1 0.82502352 0.04987998 0.78976003 1 C C4 1 0.51065186 0.80896226 0.34355101 1 C C5 1 0.82698754 0.49663277 0.33692782 1 C C6 1 0.19205313 0.36488441 1.10653622 1 C C7 1 0.32110440 0.52606464 0.81489726 1

C-193946-2107-22

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48111000 _cell_length_b 3.68834000 _cell_length_c 4.21679000 _cell_angle_alpha 75.16079000 _cell_angle_beta 89.99994000 _cell_angle_gamma 70.36817000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 34.97604357 _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 0.63673690 0.92624129 1.04052984 1 C C1 1 0.38053993 0.44165218 0.46932454 1 C C2 1 0.86109071 0.48066049 0.24693508 1 C C3 1 0.60485598 -0.00408188 0.67560671 1 C C4 1 0.18283142 0.83965570 0.54451004 1 C C5 1 0.05814246 0.08352191 0.17122929 1

C-41262-9862-2

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48052000 _cell_length_b 5.03941000 _cell_length_c 5.04101000 _cell_angle_alpha 65.63274000 _cell_angle_beta 89.98714000 _cell_angle_gamma 89.99607000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 57.40107239 _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 0.42946764 -0.01760559 0.33133947 1 C C1 1 0.42989710 0.21598457 0.83956642 1 C C2 1 0.92947958 0.76276823 0.81842728 1 C C3 1 0.42954766 0.29880907 0.11299086 1 C C4 1 0.42961808 0.49120791 0.56462166 1 C C5 1 0.92959211 0.55367483 0.37205294 1 C C6 1 0.92949402 0.46959711 0.11069530 1 C C7 1 -0.07043698 0.88079961 0.22931882 1 C C8 1 0.92985935 1.02304267 0.90288571 1 C C9 1 0.42946645 0.76549370 0.64749285 1

C-9588-6827-22

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.42848000 _cell_length_b 4.15714000 _cell_length_c 6.24986000 _cell_angle_alpha 105.49659000 _cell_angle_beta 78.80962000 _cell_angle_gamma 90.02939000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 59.55789605 _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 1.32339213 0.45386468 0.17629293 1 C C1 1 0.12689771 0.92999389 0.58506318 1 C C2 1 0.02626065 0.82253692 0.78591889 1 C C3 1 0.47415186 0.78113957 -0.11284558 1 C C4 1 0.79469786 -0.02472229 0.24286789 1 C C5 1 0.35129988 0.78404912 0.13045141 1 C C6 1 0.67786015 -0.02729507 0.48453007 1 C C7 1 0.80911614 0.30955229 0.20331831 1

C-148225-7911-65

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43144000 _cell_length_b 6.44690000 _cell_length_c 4.82489000 _cell_angle_alpha 83.64088000 _cell_angle_beta 59.65521000 _cell_angle_gamma 79.18733000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 64.09971445 _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 0.32306650 0.07827268 -0.01041978 1 C C1 1 -0.00386517 0.03870147 0.33882937 1 C C2 1 0.30276672 0.13509707 0.48415042 1 C C3 1 0.69374942 0.47453852 0.42536425 1 C C4 1 0.61098796 0.69895492 0.39573068 1 C C5 1 0.23453349 0.36704622 0.43911030 1 C C6 1 -0.03032609 0.09643658 0.83315539 1 C C7 1 1.06856036 0.80582804 0.38340137 1

C-134197-4068-32

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.44166000 _cell_length_b 6.50936000 _cell_length_c 5.55705000 _cell_angle_alpha 115.20456000 _cell_angle_beta 98.17373000 _cell_angle_gamma 86.47819000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 79.10110504 _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 0.80194507 0.30990230 0.41587478 1 C C1 1 0.65382582 0.71433742 0.34450447 1 C C2 1 0.18624333 -0.13824359 0.04075425 1 C C3 1 0.04405003 0.39937107 -0.01510137 1 C C4 1 0.86990484 0.10232880 0.45911810 1 C C5 1 0.27069224 0.39978414 0.38886629 1 C C6 1 0.44790628 0.10167798 0.61893833 1 C C7 1 0.58882297 0.87539006 0.65196848 1 C C8 1 0.12818111 0.85980042 0.79504731 1 C C9 1 0.15424047 0.56777862 0.27081049 1 C C10 1 0.72457685 -0.12225509 0.19952013 1 C C11 1 0.51433640 0.30866635 0.86951204 1

C-9588-6827-64

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48699000 _cell_length_b 4.05900000 _cell_length_c 4.69776000 _cell_angle_alpha 74.00620000 _cell_angle_beta 89.99651000 _cell_angle_gamma 89.98402000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 45.58678965 _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 0.83186675 0.64070730 0.52748081 1 C C1 1 0.33131583 0.10782618 0.57119634 1 C C2 1 0.83161676 0.67372228 0.99380521 1 C C3 1 0.33179018 0.44794351 0.98878299 1 C C4 1 0.33196464 0.43951214 0.64247048 1 C C5 1 0.33146908 0.09945297 0.22494971 1 C C6 1 0.83141164 0.90660255 0.68612461 1 C C7 1 -0.16836238 0.87392067 0.22001045 1

C-170910-1502-6

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.43478000 _cell_length_b 3.43793000 _cell_length_c 4.18220000 _cell_angle_alpha 79.68595000 _cell_angle_beta 100.26694000 _cell_angle_gamma 86.83972000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 47.61601459 _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 -0.22334149 0.85039257 0.46793823 1 C C1 1 0.79087962 0.31531171 -0.11127005 1 C C2 1 0.54728290 0.55872355 0.27771064 1 C C3 1 0.88501567 0.22105275 0.26725011 1 C C4 1 0.25589080 0.32905410 0.46809438 1 C C5 1 0.45353185 0.65245873 0.90006069 1 C C6 1 0.56182133 1.02418105 0.69943074 1 C C7 1 1.08214012 0.54418795 0.69924326 1

C-13647-2599-60

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43242000 _cell_length_b 4.42191000 _cell_length_c 5.88658000 _cell_angle_alpha 71.64641000 _cell_angle_beta 83.03127000 _cell_angle_gamma 99.11725000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 58.33692721 _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 0.21534333 0.90206058 0.59062677 1 C C1 1 0.21521300 0.40171275 0.09087593 1 C C2 1 0.71466203 0.15064028 0.84175896 1 C C3 1 0.21587259 0.06842806 0.75670091 1 C C4 1 0.21586185 0.56841124 0.25672275 1 C C5 1 0.71519129 0.31700776 0.00783309 1 C C6 1 0.71532162 0.81735559 0.50758394 1 C C7 1 0.71467277 0.65065710 0.34173712 1

C-142740-3180-1

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48155000 _cell_length_b 3.66455000 _cell_length_c 5.57301000 _cell_angle_alpha 109.23205000 _cell_angle_beta 102.89406000 _cell_angle_gamma 90.00508000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 46.49537046 _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 0.09964753 0.66883980 0.26305494 1 C C1 1 0.36463952 0.19626589 0.79575013 1 C C2 1 0.59950603 0.42941602 0.26290211 1 C C3 1 0.48306232 0.05629015 0.03819452 1 C C4 1 0.75152748 0.58425806 0.57163381 1 C C5 1 -0.13538235 0.43494682 0.79578201 1 C C6 1 0.98308633 0.81674849 1.03800732 1 C C7 1 0.25147263 -0.17734304 0.57157366 1

C-126145-2991-38

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.45315000 _cell_length_b 3.40300000 _cell_length_c 5.34759000 _cell_angle_alpha 81.96984000 _cell_angle_beta 97.61671000 _cell_angle_gamma 87.82055000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 61.57228693 _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 0.15545666 0.42267518 0.02066764 1 C C1 1 0.34127272 0.20452418 0.82320713 1 C C2 1 0.65403634 0.43124463 0.68186633 1 C C3 1 0.87569881 -0.03679188 0.41810264 1 C C4 1 0.84267147 0.19646337 0.16200970 1 C C5 1 0.62593420 0.90961113 -0.00086262 1 C C6 1 -0.02005664 0.07490596 0.67334886 1 C C7 1 0.62014471 0.66636808 0.42571166 1 C C8 1 0.87115477 0.71843730 0.84369260 1 C C9 1 0.51672396 0.55413485 0.17014348 1

C-189740-9333-7

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.53480000 _cell_length_b 3.34094000 _cell_length_c 5.37609000 _cell_angle_alpha 85.74328000 _cell_angle_beta 92.18242000 _cell_angle_gamma 104.15090000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 61.37979295 _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 -0.00118446 0.60212694 0.19969131 1 C C1 1 0.05756136 -0.13064558 0.38015796 1 C C2 1 0.72902854 0.87242729 0.54011451 1 C C3 1 0.81641491 0.16072498 0.75376344 1 C C4 1 0.54293057 0.43251418 0.62037310 1 C C5 1 0.60239822 0.34288874 0.16464528 1 C C6 1 0.51143364 1.04130723 0.95696180 1 C C7 1 0.45337238 0.13173738 0.41365423 1 C C8 1 0.23827180 0.31285337 0.82504367 1 C C9 1 0.32653726 0.60138746 0.03796590 1

C-56497-2641-22

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.30936000 _cell_length_b 3.30181000 _cell_length_c 5.18235000 _cell_angle_alpha 65.27219000 _cell_angle_beta 95.94563000 _cell_angle_gamma 79.68347000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 49.58322227 _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 0.17580075 0.60808305 1.05472284 1 C C1 1 0.40467127 0.68912745 0.51301720 1 C C2 1 0.08482508 0.54196281 0.34005445 1 C C3 1 0.62373987 0.31199529 0.79829664 1 C C4 1 0.50349485 0.28258745 0.05430929 1 C C5 1 0.72154051 0.90553238 0.33928826 1 C C6 1 0.95106169 0.98456803 0.79910991 1 C C7 1 0.04139398 0.05137075 0.51322912 1

C-96672-9795-1

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48051000 _cell_length_b 3.68711000 _cell_length_c 4.21783000 _cell_angle_alpha 104.94206000 _cell_angle_beta 89.89329000 _cell_angle_gamma 109.59657000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 34.96063132 _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 0.86632699 0.69789452 0.05074308 1 C C1 1 0.44487410 0.85505717 0.92000219 1 C C2 1 -0.01498632 0.94215769 0.42399992 1 C C3 1 0.40707697 0.78592920 0.55504165 1 C C4 1 0.18724288 0.34014430 0.34844207 1 C C5 1 0.66757140 0.30054942 0.12647039 1

C-106831-9469-45

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47852000 _cell_length_b 4.28715000 _cell_length_c 6.77813000 _cell_angle_alpha 102.16647000 _cell_angle_beta 111.43466000 _cell_angle_gamma 90.00031000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 65.30049031 _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 0.22366341 0.39985722 0.16759902 1 C C1 1 0.30773172 0.76158691 0.25164319 1 C C2 1 0.80777176 0.26157087 0.25167625 1 C C3 1 0.72362064 0.89982409 0.16754352 1 C C4 1 0.55885502 0.84519619 0.50257894 1 C C5 1 0.14229678 1.03928715 0.58595053 1 C C6 1 0.47275594 0.81539325 -0.08341303 1 C C7 1 0.88958579 0.62095150 0.83317401 1 C C8 1 1.05933905 0.34517832 0.50263688 1 C C9 1 0.38959172 1.12093963 0.83317448 1 C C10 1 0.97291275 0.31541934 0.91658301 1 C C11 1 0.64276611 0.53931494 0.58596879 1

C-145366-5636-40

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43028000 _cell_length_b 4.16728000 _cell_length_c 6.42332000 _cell_angle_alpha 91.23905000 _cell_angle_beta 100.85881000 _cell_angle_gamma 90.01177000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 63.87282190 _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 0.62313855 0.46531208 0.70192456 1 C C1 1 0.26950180 0.92183923 0.99006858 1 C C2 1 0.13194126 0.30970615 0.71932783 1 C C3 1 0.60442675 0.81097773 0.66064132 1 C C4 1 1.15190487 -0.03696398 0.75781243 1 C C5 1 0.93547419 0.86119851 0.32073199 1 C C6 1 0.48837539 0.84175236 0.42711579 1 C C7 1 0.82275099 0.90299272 0.09708088 1

C-34609-1384-50

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.44630000 _cell_length_b 5.79715000 _cell_length_c 6.23390000 _cell_angle_alpha 62.26554000 _cell_angle_beta 93.76187000 _cell_angle_gamma 98.21584000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 77.44666425 _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 0.65631646 0.95096888 0.59499730 1 C C1 1 0.84853820 0.77807864 0.14719936 1 C C2 1 0.28407949 0.63357464 0.14721211 1 C C3 1 0.15260496 0.38741068 0.59544802 1 C C4 1 -0.36426069 0.20486383 0.36987964 1 C C5 1 0.63536027 0.42813346 0.92289978 1 C C6 1 0.15333070 0.83730523 0.69737250 1 C C7 1 0.65587420 0.39920327 0.69742609 1 C C8 1 0.18135464 0.35926019 0.37006783 1 C C9 1 0.97291960 0.00958259 1.14673275 1 C C10 1 0.53691015 0.15399250 1.14669827 1 C C11 1 0.18127252 0.58339149 0.92297125 1

C-47644-8979-17

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.50249000 _cell_length_b 5.15187000 _cell_length_c 7.85245000 _cell_angle_alpha 76.18300000 _cell_angle_beta 90.00294000 _cell_angle_gamma 103.97977000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C16 _cell_volume 95.21782431 _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 0.77858416 0.39093264 0.19783710 1 C C1 1 0.53869655 0.91139384 0.61539680 1 C C2 1 0.49182190 0.81982298 0.43680784 1 C C3 1 1.16817141 0.17747985 0.79716981 1 C C4 1 -0.58072094 0.67381498 0.76203687 1 C C5 1 0.96162357 0.76149237 0.16779645 1 C C6 1 1.11532693 0.06652836 0.62682615 1 C C7 1 0.03798959 0.91195481 0.32256165 1 C C8 1 0.20590766 0.24567938 0.28731174 1 C C9 1 1.22431243 0.28919334 0.46383972 1 C C10 1 0.30642503 0.45930920 0.69398766 1 C C11 1 0.34419885 0.52438607 0.51346193 1 C C12 1 0.64723224 0.13605799 0.92010952 1 C C13 1 0.78761632 0.41047830 0.00574287 1 C C14 1 0.38056109 0.59809329 0.94874972 1 C C15 1 0.49543681 0.83004301 1.05149239 1

C-130538-6665-44

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48731000 _cell_length_b 3.51709000 _cell_length_c 4.30458000 _cell_angle_alpha 114.09939000 _cell_angle_beta 106.75609000 _cell_angle_gamma 90.02336000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 32.61315661 _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 0.55325211 0.38575752 0.84511731 1 C C1 1 0.88663384 0.71914366 0.51179703 1 C C2 1 0.38671213 0.96930053 0.51171166 1 C C3 1 0.21993918 1.05244710 0.17845544 1 C C4 1 0.72002506 0.30261095 0.17837353 1 C C5 1 0.05333040 0.63591438 0.84503194 1

C-79942-3138-59

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.45073000 _cell_length_b 6.35941000 _cell_length_c 8.99593000 _cell_angle_alpha 121.85359000 _cell_angle_beta 98.26955000 _cell_angle_gamma 89.06785000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C20 _cell_volume 117.55340324 _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 0.50074227 0.78543175 0.73893902 1 C C1 1 0.35477772 0.85805700 0.22697834 1 C C2 1 0.44119088 0.30214620 0.55557879 1 C C3 1 0.37108606 0.72213921 0.31933617 1 C C4 1 0.99931789 0.07144677 0.67190291 1 C C5 1 0.97011344 0.96840013 1.03370975 1 C C6 1 0.80516511 0.36207435 0.99596436 1 C C7 1 0.89206598 0.68240794 0.37708604 1 C C8 1 0.51917988 0.99986300 0.71016358 1 C C9 1 0.32469272 0.14282569 0.35253880 1 C C10 1 0.50483916 0.13540988 1.10600572 1 C C11 1 0.70807341 0.54516344 0.94205460 1 C C12 1 0.35288839 0.31357857 1.04978392 1 C C13 1 0.12323128 0.53215043 0.83649989 1 C C14 1 1.03869832 0.77718353 0.83623480 1 C C15 1 0.77101870 0.24182745 0.30662322 1 C C16 1 0.42726355 0.54851366 0.55753098 1 C C17 1 -0.12061643 0.52125227 0.44907970 1 C C18 1 0.82576830 0.80068067 1.10874775 1 C C19 1 0.99619757 0.29139384 0.64963066 1

C-80153-8379-14

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.37613000 _cell_length_b 4.60337000 _cell_length_c 4.07938000 _cell_angle_alpha 51.36215000 _cell_angle_beta 79.74349000 _cell_angle_gamma 66.45568000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 45.17357177 _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 0.60621356 0.85428548 0.66213528 1 C C1 1 0.41042168 0.48594661 0.50585767 1 C C2 1 0.26249433 0.21835712 0.93312513 1 C C3 1 0.77804907 0.19109053 0.48286929 1 C C4 1 0.92540475 0.45894524 1.05552875 1 C C5 1 0.58197083 0.82282409 0.32666794 1 C C6 1 0.03966420 0.67608406 0.18608791 1 C C7 1 0.14823059 0.00126527 0.80258255 1

C-76018-5190-3

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.45667000 _cell_length_b 3.65845000 _cell_length_c 6.80559000 _cell_angle_alpha 83.62848000 _cell_angle_beta 111.17678000 _cell_angle_gamma 70.39047000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 51.81603933 _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 0.44127498 0.19128682 0.69672432 1 C C1 1 0.73644098 0.74492209 0.26921110 1 C C2 1 0.48515349 0.74540267 1.01848367 1 C C3 1 0.46001702 0.19176216 0.21722362 1 C C4 1 0.77801428 -0.01220240 0.93209866 1 C C5 1 0.76154630 0.29815780 0.07162014 1 C C6 1 0.78321536 0.29890319 0.59237210 1 C C7 1 0.44548129 0.50163637 0.35653250 1

C-57137-3912-5

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48429000 _cell_length_b 3.82447000 _cell_length_c 5.98238000 _cell_angle_alpha 68.27389000 _cell_angle_beta 102.03049000 _cell_angle_gamma 71.01565000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 46.29878264 _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 0.38812176 0.19807811 1.01201167 1 C C1 1 0.34616865 0.61448988 0.34001128 1 C C2 1 -0.08609074 0.92350490 0.78903955 1 C C3 1 1.00741385 0.12668316 0.17722271 1 C C4 1 0.57515446 0.43569818 0.62625098 1 C C5 1 0.06946224 0.55214242 0.73240474 1 C C6 1 0.85186087 0.49804564 0.23385753 1 C C7 1 0.53320135 0.85210995 -0.04574941 1

C-72726-1363-17

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.34866000 _cell_length_b 2.46587000 _cell_length_c 6.11350000 _cell_angle_alpha 79.04009000 _cell_angle_beta 121.44713000 _cell_angle_gamma 110.87276000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 40.23989592 _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 0.90444722 0.71969572 0.68782114 1 C C1 1 0.25495154 0.09879333 0.28876276 1 C C2 1 0.43509113 0.28843386 0.08499696 1 C C3 1 0.55281330 0.68421082 0.41377047 1 C C4 1 1.08126172 0.24600909 0.81135748 1 C C5 1 0.73329418 0.87442118 0.20996189 1

C-150743-8064-44

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.42420000 _cell_length_b 7.56460000 _cell_length_c 8.97448000 _cell_angle_alpha 68.82772000 _cell_angle_beta 90.19076000 _cell_angle_gamma 80.77144000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C22 _cell_volume 151.14372860 _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 0.02678848 0.76547169 0.65951842 1 C C1 1 0.13614955 0.55323739 0.73394983 1 C C2 1 0.67826775 0.47838999 0.24691188 1 C C3 1 0.43844246 -0.03920811 0.89784880 1 C C4 1 0.98679923 0.86117349 0.91337217 1 C C5 1 0.47682616 0.86133438 0.61351942 1 C C6 1 0.37357723 0.06229507 0.53386223 1 C C7 1 0.48148040 0.86734150 0.23467894 1 C C8 1 0.38124700 0.06442974 0.21168511 1 C C9 1 0.67941721 0.46171805 0.53275662 1 C C10 1 0.33871507 0.16100224 0.87482385 1 C C11 1 0.72356899 0.36808468 0.41748336 1 C C12 1 0.83072864 0.16412956 0.18713096 1 C C13 1 0.79111612 0.25627873 0.87193978 1 C C14 1 0.68011326 0.47113248 0.83542009 1 C C15 1 0.72856706 0.36979976 0.13961949 1 C C16 1 0.16477257 0.49218803 0.59428122 1 C C17 1 0.02775972 0.77756548 0.23105274 1 C C18 1 0.82348766 0.16015479 0.49140808 1 C C19 1 1.09165057 0.64896492 0.99753487 1 C C20 1 0.64766582 0.53342968 0.98083727 1 C C21 1 0.11365405 0.60739705 0.18868248 1

C-53828-4519-13

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.42289000 _cell_length_b 5.59364000 _cell_length_c 5.34795000 _cell_angle_alpha 88.30498000 _cell_angle_beta 90.00282000 _cell_angle_gamma 76.85569000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 70.54803112 _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 -0.04392390 0.70301576 0.76329757 1 C C1 1 0.47301550 0.67211815 0.88930635 1 C C2 1 0.54536514 0.53523953 0.13519238 1 C C3 1 0.13516878 0.36357756 0.14295105 1 C C4 1 0.20945116 0.22303676 0.90789131 1 C C5 1 0.47099008 0.67602404 0.37123676 1 C C6 1 0.95471748 0.70563132 0.49589537 1 C C7 1 0.72412922 1.19699887 0.51550697 1 C C8 1 0.72554616 0.19406307 0.78355068 1 C C9 1 0.20688799 0.22829763 0.38972607 1

C-152585-9341-46

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.45639000 _cell_length_b 2.53436000 _cell_length_c 6.91819000 _cell_angle_alpha 80.49202000 _cell_angle_beta 69.22254000 _cell_angle_gamma 90.72006000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 39.59578723 _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 0.78312216 0.83939185 0.66512044 1 C C1 1 1.01385349 0.95353945 0.43448925 1 C C2 1 0.17590284 0.78280216 0.77171485 1 C C3 1 0.11672207 0.50123789 0.33084478 1 C C4 1 0.95340711 0.66794177 0.99354287 1 C C5 1 0.34639333 0.61317077 0.10025560 1

C-134158-3120-45

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.82078000 _cell_length_b 4.18732000 _cell_length_c 4.81947000 _cell_angle_alpha 74.85909000 _cell_angle_beta 116.97274000 _cell_angle_gamma 125.17141000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 70.87461468 _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 0.20624056 0.43051801 0.82085377 1 C C1 1 -0.08987803 0.20753575 0.50522343 1 C C2 1 -0.02439260 0.81903009 0.24492403 1 C C3 1 0.52174903 0.43059438 0.50537635 1 C C4 1 0.09461024 0.20731523 0.32082748 1 C C5 1 0.70618766 0.43062451 0.32077367 1 C C6 1 0.47620393 0.81903103 0.74549125 1 C C7 1 0.63994857 0.81908921 0.57999341 1 C C8 1 0.41017052 1.20741618 1.00531141 1 C C9 1 0.14058899 0.81908008 0.08063591 1 C C10 1 0.59476385 0.20741731 0.82090379 1 C C11 1 1.02190636 0.43070884 1.00545730 1

C-130501-2246-18

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.49166000 _cell_length_b 4.35122000 _cell_length_c 3.59539000 _cell_angle_alpha 84.28779000 _cell_angle_beta 69.65748000 _cell_angle_gamma 73.36434000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 35.01941857 _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 1.10383866 0.12469869 0.56030435 1 C C1 1 0.47318549 0.12483157 0.81928399 1 C C2 1 0.18588387 0.33032103 0.18990641 1 C C3 1 0.57892372 0.54292472 0.18999265 1 C C4 1 0.66107097 0.74852553 0.81909658 1 C C5 1 0.29099819 0.74856396 0.56024272 1

C-40108-9032-10

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.66932000 _cell_length_b 4.23018000 _cell_length_c 4.86252000 _cell_angle_alpha 89.87719000 _cell_angle_beta 67.22295000 _cell_angle_gamma 92.66224000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 69.49805993 _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 0.15794680 0.34204145 0.55912397 1 C C1 1 1.09428896 0.83822057 0.83306134 1 C C2 1 0.61756364 0.41681393 0.06467540 1 C C3 1 1.06681145 0.83393641 0.33853876 1 C C4 1 0.09861910 0.99153375 0.58206330 1 C C5 1 -0.02800799 0.48351057 0.36022463 1 C C6 1 0.22528703 0.34630063 0.05457969 1 C C7 1 0.57888922 0.41292628 0.35082104 1 C C8 1 0.03698293 0.48760742 0.85662377 1 C C9 1 0.13421175 -0.00464551 1.07432099 1

C-40138-885-4

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.95858000 _cell_length_b 4.57232000 _cell_length_c 5.94643000 _cell_angle_alpha 69.72855000 _cell_angle_beta 74.52121000 _cell_angle_gamma 74.11090000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 71.24394235 _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 1.03312878 0.70238656 0.81160377 1 C C1 1 0.78500668 0.56611538 0.05356273 1 C C2 1 0.68843355 0.27201352 0.15762304 1 C C3 1 0.23014911 0.57978276 0.61300200 1 C C4 1 0.24312192 0.25856390 0.59909031 1 C C5 1 0.03812475 1.02699582 0.79870282 1 C C6 1 0.44011982 0.13594056 0.40033931 1 C C7 1 0.43523364 0.81097064 0.41320076 1 C C8 1 0.65895345 0.78141565 0.18299676 1 C C9 1 0.81550910 1.05620421 0.02881191 1

C-13651-5621-47

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.22816000 _cell_length_b 3.48427000 _cell_length_c 4.85888000 _cell_angle_alpha 66.06654000 _cell_angle_beta 89.97164000 _cell_angle_gamma 52.54883000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 48.85933845 _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 1.07152160 -0.06150734 0.69050030 1 C C1 1 0.33268464 0.09782664 0.64174707 1 C C2 1 0.65138191 0.78343605 -0.02372113 1 C C3 1 0.56897975 -0.05639199 0.42720320 1 C C4 1 0.98970079 0.78400413 0.47624445 1 C C5 1 0.41506027 0.93798715 0.19072370 1 C C6 1 0.91252104 0.94299764 -0.07265600 1 C C7 1 -0.00554961 1.09726153 0.14179341 1