Datasets:

albertvillanova

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carbon_24

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C-170362-9529-35

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.42762000 _cell_length_b 4.22819000 _cell_length_c 4.87854000 _cell_angle_alpha 92.70827000 _cell_angle_beta 119.86280000 _cell_angle_gamma 89.97720000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 43.36249396 _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 0.31242939 0.74379058 0.55589002 1 C C1 1 0.30529846 0.66094629 1.04910667 1 C C2 1 -0.10459233 0.25094070 0.63866632 1 C C3 1 0.95565446 0.60081780 0.69908198 1 C C4 1 -0.03794530 0.68376905 0.20597014 1 C C5 1 0.37341592 0.09406568 0.61655598 1

C-136249-3748-41

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.54610000 _cell_length_b 3.54692000 _cell_length_c 5.62542000 _cell_angle_alpha 94.50991000 _cell_angle_beta 85.46643000 _cell_angle_gamma 60.59445000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 60.88208879 _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 0.64054982 0.83437241 0.24841426 1 C C1 1 0.76875723 0.14616429 0.37287363 1 C C2 1 0.83347466 0.36728653 0.17109644 1 C C3 1 -0.06183113 0.96086670 0.77432309 1 C C4 1 0.58333542 0.31549749 0.97124365 1 C C5 1 0.45788110 0.01748403 0.49655015 1 C C6 1 0.37546740 0.75286837 0.87253305 1 C C7 1 0.33463357 0.09736472 0.07134616 1 C C8 1 -0.00936804 1.21041041 0.57390134 1 C C9 1 0.72082358 0.71151914 0.67403313 1

C-9636-6240-4

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.45705000 _cell_length_b 3.66479000 _cell_length_c 6.86673000 _cell_angle_alpha 97.51265000 _cell_angle_beta 110.93425000 _cell_angle_gamma 109.59831000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 52.15178842 _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 0.70044695 0.28855417 1.00770034 1 C C1 1 0.04459534 0.18750153 0.90226904 1 C C2 1 0.72154467 0.29462101 0.52784059 1 C C3 1 1.03408406 0.48687110 0.24383259 1 C C4 1 0.74376849 0.73347977 0.33052979 1 C C5 1 0.99717318 0.74317609 0.57869053 1 C C6 1 0.02035663 0.18236048 0.38201022 1 C C7 1 0.70695298 -0.01154625 0.66570680 1

C-28256-8272-4

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.38181000 _cell_length_b 4.08600000 _cell_length_c 3.61405000 _cell_angle_alpha 104.21085000 _cell_angle_beta 104.08253000 _cell_angle_gamma 99.82095000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 45.52579798 _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 0.76294670 0.55854350 0.53800924 1 C C1 1 0.45935768 0.24710940 0.50293367 1 C C2 1 0.45925021 0.24724116 0.88373405 1 C C3 1 0.26625031 0.05615467 0.09692831 1 C C4 1 -0.04398111 0.74956574 -0.05596776 1 C C5 1 0.76263741 0.55831753 0.15686870 1

C-189724-308-24

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.27801000 _cell_length_b 4.95788000 _cell_length_c 4.28378000 _cell_angle_alpha 106.14579000 _cell_angle_beta 117.83319000 _cell_angle_gamma 105.59311000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 68.15097995 _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 0.51434196 0.61029003 0.43272986 1 C C1 1 0.46825756 0.55773486 0.04750846 1 C C2 1 0.75235431 0.46394249 0.67039476 1 C C3 1 0.13809314 0.51806851 0.71737498 1 C C4 1 0.85393182 0.61151271 0.09452705 1 C C5 1 0.92078103 1.11702375 1.08025753 1 C C6 1 0.68510599 0.95780760 0.68440526 1 C C7 1 0.50086453 0.11647106 0.49958422 1 C C8 1 0.09164224 0.46485433 0.33187670 1 C C9 1 0.10535793 0.95861226 0.26525527 1

C-136258-6886-38

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.83285000 _cell_length_b 4.88361000 _cell_length_c 3.67147000 _cell_angle_alpha 103.04614000 _cell_angle_beta 112.05789000 _cell_angle_gamma 109.18404000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 69.55589780 _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 0.91282947 0.87598322 0.72600926 1 C C1 1 0.39230756 0.38301328 0.27082168 1 C C2 1 0.03902211 0.73309945 1.03997573 1 C C3 1 0.57369490 0.22537802 0.41631333 1 C C4 1 0.88317249 0.38184252 0.79114304 1 C C5 1 0.54245396 0.73081124 0.47954358 1 C C6 1 0.41708266 0.87328551 0.16445323 1 C C7 1 0.06428079 0.22402439 0.93613927 1 C C8 1 0.08517621 0.80555431 0.47823101 1 C C9 1 0.37075435 0.80337237 0.72697386 1

C-34629-5612-15

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48418000 _cell_length_b 4.15879000 _cell_length_c 6.95678000 _cell_angle_alpha 89.98902000 _cell_angle_beta 110.91204000 _cell_angle_gamma 90.00712000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 67.13753555 _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 0.76768539 0.90717904 0.86831784 1 C C1 1 0.55175690 0.60117957 0.15464259 1 C C2 1 0.22703328 0.40691650 0.83050561 1 C C3 1 0.70978679 -0.12311414 0.31069419 1 C C4 1 0.20518265 0.10115814 0.30617156 1 C C5 1 0.33225981 0.72888535 0.93356773 1 C C6 1 0.99282395 0.40722345 0.59310630 1 C C7 1 0.53153094 0.90735472 0.63043024 1 C C8 1 0.93930060 0.75498228 0.53803032 1 C C9 1 0.04745682 0.37696722 0.15042828 1 C C10 1 0.42767013 0.22918859 0.52715095 1 C C11 1 0.81987613 0.25478869 0.92352860 1

C-145343-7716-23

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.94281000 _cell_length_b 4.77562000 _cell_length_c 5.02807000 _cell_angle_alpha 81.49401000 _cell_angle_beta 80.02454000 _cell_angle_gamma 86.73627000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C16 _cell_volume 92.17075291 _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 0.89888666 0.20762031 0.23303780 1 C C1 1 0.73827003 0.96532695 0.30730961 1 C C2 1 0.45437545 0.46237916 0.04941116 1 C C3 1 0.36931495 0.99298519 0.90307163 1 C C4 1 0.36882783 -0.00705151 0.40355598 1 C C5 1 0.18215832 0.70972537 0.49442501 1 C C6 1 0.69486259 0.46761660 0.27635594 1 C C7 1 0.45472948 0.46258098 0.54854987 1 C C8 1 0.89903704 0.20701109 0.73482870 1 C C9 1 -0.05851649 0.70514796 0.26529398 1 C C10 1 -0.05841492 0.70448901 0.76667738 1 C C11 1 0.26920147 0.17872152 0.13957461 1 C C12 1 0.26953822 0.17876485 0.63961681 1 C C13 1 0.73859164 0.96466654 0.80960729 1 C C14 1 0.69492776 0.46709933 0.77732244 1 C C15 1 0.18288427 0.70958216 0.99352958 1

C-134171-9685-18

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.46273000 _cell_length_b 6.31055000 _cell_length_c 5.55409000 _cell_angle_alpha 101.30602000 _cell_angle_beta 116.34265000 _cell_angle_gamma 101.24278000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 71.84192077 _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 0.88663131 0.30233770 0.60435211 1 C C1 1 -0.05501715 0.70485034 0.46146825 1 C C2 1 0.80457570 0.16940409 0.08936849 1 C C3 1 0.03293700 0.94686054 0.42818095 1 C C4 1 0.53499503 0.43787341 0.68498310 1 C C5 1 0.67367123 0.93210264 0.07686809 1 C C6 1 0.58777617 0.67203205 0.62044046 1 C C7 1 0.69840127 1.07371486 0.53001339 1 C C8 1 0.40188094 0.28399486 0.12959000 1 C C9 1 0.92495768 0.57336915 1.00800519 1 C C10 1 0.55392568 0.53152879 0.15794077 1 C C11 1 0.98198235 0.80111307 0.95093130 1

C-53830-4868-3

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.42878000 _cell_length_b 2.42887000 _cell_length_c 8.69944000 _cell_angle_alpha 82.66104000 _cell_angle_beta 106.44173000 _cell_angle_gamma 119.99597000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 42.62259966 _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 0.12543255 0.46265597 1.11576143 1 C C1 1 0.14439939 0.86145585 0.44875269 1 C C2 1 0.78860651 0.46198824 0.78337811 1 C C3 1 0.81190963 0.19470115 0.44964249 1 C C4 1 1.12127610 0.12900299 0.78255857 1 C C5 1 0.79300922 0.79623620 0.11663631 1

C-130532-5775-54

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48273000 _cell_length_b 3.84321000 _cell_length_c 3.74727000 _cell_angle_alpha 89.97262000 _cell_angle_beta 90.00536000 _cell_angle_gamma 89.98864000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 35.75514421 _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 0.71962188 -0.02283582 0.64189753 1 C C1 1 0.21952859 0.97742487 0.40610881 1 C C2 1 0.21965536 0.68237494 0.13853434 1 C C3 1 0.71964783 0.68214267 0.90986263 1 C C4 1 0.21976581 0.38772771 0.40648760 1 C C5 1 0.71983663 0.38745442 0.64219168 1

C-113083-5385-56

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.44578000 _cell_length_b 6.22897000 _cell_length_c 6.84714000 _cell_angle_alpha 119.57970000 _cell_angle_beta 114.69353000 _cell_angle_gamma 93.75921000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 77.39362053 _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 0.67087986 0.55105800 0.67948208 1 C C1 1 0.22230129 0.99866100 0.23019480 1 C C2 1 0.67738434 0.80562830 0.70867112 1 C C3 1 0.30204147 0.75358839 0.43436249 1 C C4 1 0.23356024 0.37938257 0.05765771 1 C C5 1 0.52620335 0.23493718 -0.08648329 1 C C6 1 0.37629433 -0.03976339 -0.13673871 1 C C7 1 1.15003313 0.18258314 0.63876433 1 C C8 1 0.45167199 1.02742391 0.48417101 1 C C9 1 0.59474993 0.60943447 0.29028973 1 C C10 1 0.15294491 0.43654293 0.66648643 1 C C11 1 0.60612097 -0.01255751 0.11645779 1

C-184058-8674-50

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48987000 _cell_length_b 3.93745000 _cell_length_c 5.94857000 _cell_angle_alpha 82.38742000 _cell_angle_beta 77.92766000 _cell_angle_gamma 89.98530000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 56.50318386 _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 0.76778645 0.36446661 0.22496743 1 C C1 1 0.22100179 0.50785445 0.31683497 1 C C2 1 0.47916595 0.80776334 0.79464942 1 C C3 1 -0.11491100 0.27120355 -0.01502118 1 C C4 1 0.24901182 0.87429629 0.26360864 1 C C5 1 0.08720578 0.34836455 0.58367467 1 C C6 1 0.98377045 0.57297937 0.78530867 1 C C7 1 0.37971002 0.03150075 -0.00330543 1 C C8 1 0.58150159 0.11012390 0.59493135 1 C C9 1 0.70384236 1.01861278 0.35440857 1

C-47640-4572-44

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48710000 _cell_length_b 4.06421000 _cell_length_c 5.29578000 _cell_angle_alpha 121.56154000 _cell_angle_beta 90.03310000 _cell_angle_gamma 90.02294000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 45.61195574 _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 0.78974292 0.25566106 0.83489172 1 C C1 1 0.78952826 0.68182376 0.05955650 1 C C2 1 0.28967399 1.02567955 0.82976845 1 C C3 1 0.28951522 0.67067481 0.48210702 1 C C4 1 0.28954783 0.91223663 0.06467151 1 C C5 1 -0.21024051 0.18117313 0.52707009 1 C C6 1 0.78945919 0.75743950 0.36755059 1 C C7 1 0.28971170 0.26842466 0.41278191 1

C-142815-448-16

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.46827000 _cell_length_b 5.92306000 _cell_length_c 7.63140000 _cell_angle_alpha 86.05185000 _cell_angle_beta 82.13987000 _cell_angle_gamma 110.17161000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C18 _cell_volume 102.93117022 _cell_formula_units_Z 18 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C C0 1 0.26350305 0.50989156 0.17457798 1 C C1 1 0.27259443 0.73320731 0.24472691 1 C C2 1 0.26338373 1.04177005 0.71085596 1 C C3 1 0.69878904 0.40778978 0.46023841 1 C C4 1 0.82360389 0.31221809 0.94044756 1 C C5 1 0.62540310 0.05860122 0.00143471 1 C C6 1 0.89819584 0.69834693 0.90322316 1 C C7 1 0.67226606 0.90872258 0.65676450 1 C C8 1 -0.02616316 0.06589114 0.30984946 1 C C9 1 1.08535439 0.96161397 0.91793698 1 C C10 1 0.08969940 0.41027512 0.75047417 1 C C11 1 0.05357024 0.69142833 0.43392967 1 C C12 1 0.47411671 -0.00286124 0.20230621 1 C C13 1 0.69016959 0.84385248 0.47278765 1 C C14 1 0.15029493 0.33191271 0.35448434 1 C C15 1 0.78075325 0.49550082 0.05346639 1 C C16 1 0.40099747 0.67177431 0.78751331 1 C C17 1 0.53222864 0.31611222 0.65941413 1

C-73645-3621-26

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.14881000 _cell_length_b 3.28447000 _cell_length_c 4.14808000 _cell_angle_alpha 102.75883000 _cell_angle_beta 110.74650000 _cell_angle_gamma 102.75951000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 48.70322089 _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 -0.09392956 0.87161223 0.50838260 1 C C1 1 0.08051506 0.21119378 0.37086833 1 C C2 1 0.39068203 0.55582825 0.68078331 1 C C3 1 0.56676925 0.89624417 0.54473843 1 C C4 1 0.90401810 0.49325091 0.19340493 1 C C5 1 0.21788986 0.87200716 0.19582217 1 C C6 1 0.56879891 0.27458091 0.85863815 1 C C7 1 0.25506096 0.89657428 0.85715228 1

C-57109-5472-15

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.34989000 _cell_length_b 3.40897000 _cell_length_c 4.57967000 _cell_angle_alpha 89.14567000 _cell_angle_beta 111.51774000 _cell_angle_gamma 92.08300000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 48.62113892 _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 0.71533460 0.86406979 0.10437238 1 C C1 1 0.74885801 0.37518168 0.49941345 1 C C2 1 0.07508664 0.56686912 0.78431984 1 C C3 1 0.41371408 0.04223041 0.49909341 1 C C4 1 0.97344328 0.20904162 0.28472676 1 C C5 1 0.48578048 0.70872282 0.30968486 1 C C6 1 0.05092949 0.55551586 0.10381033 1 C C7 1 0.37291142 0.85478219 0.78425886 1

C-53822-9555-8

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47039000 _cell_length_b 3.36407000 _cell_length_c 5.96596000 _cell_angle_alpha 59.79431000 _cell_angle_beta 77.93605000 _cell_angle_gamma 68.34183000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 39.80688466 _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 0.76649108 0.40767773 -0.15081010 1 C C1 1 0.96247734 0.21810251 0.64171953 1 C C2 1 0.33672714 0.86705275 0.24354505 1 C C3 1 -0.19396958 0.05046434 0.12260801 1 C C4 1 0.18308631 0.69891466 0.72457098 1 C C5 1 0.37897511 0.50935002 0.51694403 1

C-157713-6979-27

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43924000 _cell_length_b 4.22585000 _cell_length_c 6.52738000 _cell_angle_alpha 90.16110000 _cell_angle_beta 100.80363000 _cell_angle_gamma 90.00338000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 66.09048983 _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 0.22099451 0.29867574 0.27637537 1 C C1 1 0.54554197 0.80068545 0.95045711 1 C C2 1 0.26168139 0.95958022 0.34308921 1 C C3 1 0.09053390 0.29742746 1.02886151 1 C C4 1 1.05107295 0.95785584 -0.03763209 1 C C5 1 0.76862442 -0.19732295 0.35747735 1 C C6 1 0.43260297 0.40469648 0.70513494 1 C C7 1 0.88064846 0.40510475 0.60132755 1 C C8 1 0.54317574 0.44959889 0.93541222 1 C C9 1 0.76941669 0.45132252 0.37071534 1

C-13931-57-8

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48148000 _cell_length_b 3.69110000 _cell_length_c 6.27687000 _cell_angle_alpha 40.50458000 _cell_angle_beta 78.58813000 _cell_angle_gamma 70.30998000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 34.99807691 _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 0.40270700 0.60937048 0.71890560 1 C C1 1 0.94886125 0.01778037 0.22305290 1 C C2 1 0.37021425 1.04395296 0.35379380 1 C C3 1 0.62588784 -0.04282159 0.92533149 1 C C4 1 0.14539419 0.69605222 0.14716963 1 C C5 1 0.82450466 0.63496456 -0.15026022 1

C-76030-274-54

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.37698000 _cell_length_b 4.08088000 _cell_length_c 3.79203000 _cell_angle_alpha 108.55993000 _cell_angle_beta 107.02304000 _cell_angle_gamma 100.25145000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 45.20076883 _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 0.69297533 0.91305424 0.38212155 1 C C1 1 0.57842922 0.26099910 0.59936685 1 C C2 1 0.06328978 0.78256611 0.57163632 1 C C3 1 0.80156598 0.97147957 1.05693661 1 C C4 1 0.23522272 0.62544302 0.23499556 1 C C5 1 0.25898294 0.25874049 0.20371520 1 C C6 1 0.91566179 0.62322963 0.83947112 1 C C7 1 0.43060404 0.10085944 0.86703078 1

C-152575-7588-31

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48186000 _cell_length_b 3.68987000 _cell_length_c 4.84428000 _cell_angle_alpha 57.38939000 _cell_angle_beta 75.10459000 _cell_angle_gamma 70.32021000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 35.02620551 _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 -0.07044685 0.08274870 0.03035465 1 C C1 1 0.35133208 0.37023720 0.89947678 1 C C2 1 0.60781711 0.42662137 0.32781369 1 C C3 1 0.80448028 -0.04626999 0.40330478 1 C C4 1 0.12735795 0.60931700 0.10616705 1 C C5 1 0.38294523 0.66601742 0.53429775 1

C-34615-6034-41

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.52741000 _cell_length_b 4.29669000 _cell_length_c 5.07875000 _cell_angle_alpha 59.58828000 _cell_angle_beta 83.42166000 _cell_angle_gamma 94.87591000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 46.58830041 _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 0.58924435 0.50074406 0.68121066 1 C C1 1 0.78449777 0.82707777 0.70773986 1 C C2 1 0.53434493 0.63040389 0.35901533 1 C C3 1 0.50028524 1.03315382 0.22919594 1 C C4 1 0.44201718 0.16229601 0.90747906 1 C C5 1 0.96683034 0.12914376 0.34885398 1 C C6 1 1.06775202 0.53370090 0.23973056 1 C C7 1 0.24788697 0.83568838 -0.11880228 1

C-53832-8784-6

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.48584000 _cell_length_b 3.45173000 _cell_length_c 5.85164000 _cell_angle_alpha 96.95024000 _cell_angle_beta 116.94652000 _cell_angle_gamma 91.88776000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 61.99527677 _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 0.24619629 0.13288619 0.43975421 1 C C1 1 0.28539851 0.75715231 0.28159981 1 C C2 1 0.15545216 0.76987530 1.00270067 1 C C3 1 0.70152220 0.33047331 0.59130842 1 C C4 1 0.03098774 1.01216783 0.60069890 1 C C5 1 0.67249658 0.28814824 0.00275648 1 C C6 1 0.96484167 0.43696658 0.28156786 1 C C7 1 0.74734118 0.63521352 0.43838825 1 C C8 1 0.80986362 0.48662698 0.85611010 1 C C9 1 0.32156846 0.00183734 0.88356070 1

C-72754-2980-30

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.68348000 _cell_length_b 4.83015000 _cell_length_c 3.63366000 _cell_angle_alpha 112.14258000 _cell_angle_beta 103.01446000 _cell_angle_gamma 120.56805000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 43.95459390 _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 0.47838651 0.41905738 0.57144428 1 C C1 1 0.47884774 0.22755584 0.78560103 1 C C2 1 0.47680364 0.72676324 0.22548803 1 C C3 1 0.47763963 0.41938786 0.19212093 1 C C4 1 0.47654861 0.72745554 0.84647662 1 C C5 1 0.47586036 0.91874173 0.63214071 1

C-40140-2962-30

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.45897000 _cell_length_b 5.43142000 _cell_length_c 6.25634000 _cell_angle_alpha 106.06200000 _cell_angle_beta 88.66068000 _cell_angle_gamma 84.93496000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C14 _cell_volume 79.88260125 _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 0.83289439 0.44183140 0.70870465 1 C C1 1 0.83725812 0.69458839 0.11440494 1 C C2 1 0.80082360 0.69917288 0.36560741 1 C C3 1 0.34416926 0.27250157 0.36676825 1 C C4 1 0.31694835 0.56564547 0.42465697 1 C C5 1 0.90356888 0.40883127 0.94301845 1 C C6 1 0.67838924 -0.01630143 0.77358519 1 C C7 1 0.46416136 0.24281828 -0.04374857 1 C C8 1 0.23088114 0.84166355 0.82149226 1 C C9 1 0.29795092 0.58520203 0.67275198 1 C C10 1 0.77759558 0.96774329 0.53477779 1 C C11 1 0.37220296 0.12525215 0.14147974 1 C C12 1 0.84950574 0.21396105 0.49510859 1 C C13 1 0.30777736 0.83943360 0.06161134 1

C-141068-2442-25

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43264000 _cell_length_b 3.11645000 _cell_length_c 6.41708000 _cell_angle_alpha 71.06940000 _cell_angle_beta 78.98299000 _cell_angle_gamma 72.42757000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 43.63577431 _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 0.87773132 0.41556028 0.11236800 1 C C1 1 0.21157424 0.41339467 0.44644110 1 C C2 1 0.43492772 0.41256224 0.00145943 1 C C3 1 0.76842330 0.41247433 0.33463459 1 C C4 1 0.54521564 0.41370429 0.77948960 1 C C5 1 0.10259878 0.41029829 0.66862138 1

C-152569-5742-3

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43540000 _cell_length_b 5.43674000 _cell_length_c 5.78292000 _cell_angle_alpha 68.41261000 _cell_angle_beta 77.81470000 _cell_angle_gamma 90.19235000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 69.31764178 _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 0.47616632 0.81647502 0.14539297 1 C C1 1 0.94142704 0.33575634 0.21164930 1 C C2 1 0.77277698 0.61392163 0.55658457 1 C C3 1 0.39384861 0.38891765 0.30649750 1 C C4 1 0.34645668 0.60802046 0.40944138 1 C C5 1 0.06722497 0.34793362 -0.04574518 1 C C6 1 0.72035822 0.83269088 0.66002287 1 C C7 1 0.63446034 0.40519551 0.82094684 1 C C8 1 0.04322071 0.87366402 0.01214276 1 C C9 1 0.17380152 0.88616466 0.75453919 1

C-113060-2504-14

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.51032000 _cell_length_b 4.72912000 _cell_length_c 6.40717000 _cell_angle_alpha 83.76187000 _cell_angle_beta 78.62706000 _cell_angle_gamma 74.53249000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 71.74239784 _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 0.35959360 1.07436420 0.56159475 1 C C1 1 1.30241047 0.96966304 0.77056316 1 C C2 1 0.54563102 0.87684599 0.38646980 1 C C3 1 0.83991536 0.47898805 0.19668222 1 C C4 1 0.10020661 0.91513974 0.24107264 1 C C5 1 0.03744369 0.49152233 0.78623799 1 C C6 1 0.19822666 0.41417140 0.54689949 1 C C7 1 0.30027605 0.64416440 0.10847064 1 C C8 1 0.41500784 0.66024881 0.85911321 1 C C9 1 0.69435238 0.53637213 0.43260681 1 C C10 1 0.12496278 0.20015226 0.90183704 1 C C11 1 0.02706574 0.18850084 0.11659806 1

C-172953-2094-20

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.49102000 _cell_length_b 4.35640000 _cell_length_c 5.36240000 _cell_angle_alpha 138.21753000 _cell_angle_beta 89.98795000 _cell_angle_gamma 106.64813000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 35.01081364 _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 0.39712415 0.36850043 0.40120328 1 C C1 1 0.31510568 0.20450312 0.03096211 1 C C2 1 0.02799296 0.62866952 0.66077502 1 C C3 1 0.92228325 0.41737454 0.03147522 1 C C4 1 0.84069862 0.25339774 0.66132888 1 C C5 1 0.21042134 -0.00660006 0.40190197 1

C-34639-131-19

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48833000 _cell_length_b 4.30492000 _cell_length_c 4.97391000 _cell_angle_alpha 73.19706000 _cell_angle_beta 120.03874000 _cell_angle_gamma 106.81294000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 43.47846390 _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 0.78658262 0.60098291 -0.06671678 1 C C1 1 0.78675332 0.60088158 0.43331152 1 C C2 1 0.91113219 0.97580742 0.37056917 1 C C3 1 0.91096150 0.97590876 0.87054087 1 C C4 1 0.28649448 0.10094830 0.68329204 1 C C5 1 0.41109919 0.47587311 0.12055932 1 C C6 1 0.28661562 0.10091722 0.18329308 1 C C7 1 0.41122033 0.47584203 0.62056035 1

C-170331-6356-41

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48171000 _cell_length_b 3.69019000 _cell_length_c 4.84503000 _cell_angle_alpha 57.33927000 _cell_angle_beta 75.09853000 _cell_angle_gamma 70.31606000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 35.01260930 _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 1.09640187 0.67790361 0.24252813 1 C C1 1 0.51815463 -0.03451892 0.11165461 1 C C2 1 0.55023168 0.26043118 0.74665655 1 C C3 1 -0.02817910 0.54813497 0.61564771 1 C C4 1 0.29421168 0.20435746 0.31837476 1 C C5 1 0.77471795 1.02146620 0.54021164 1

C-148223-6845-28

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.37477000 _cell_length_b 4.07905000 _cell_length_c 4.27385000 _cell_angle_alpha 115.01104000 _cell_angle_beta 121.99159000 _cell_angle_gamma 79.73653000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 45.13842581 _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 0.76588939 0.73136702 0.32013878 1 C C1 1 0.18172610 0.57235271 0.58837851 1 C C2 1 0.74590988 0.09630102 0.95638368 1 C C3 1 0.00104265 0.44178112 0.77782466 1 C C4 1 0.43471508 0.38334620 0.10291728 1 C C5 1 0.69027584 0.72920895 0.92484251 1 C C6 1 0.25424179 0.25451378 0.29321086 1 C C7 1 0.66931917 0.09410522 0.56056072 1

C-113039-2678-45

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.45597000 _cell_length_b 4.76813000 _cell_length_c 8.72565000 _cell_angle_alpha 113.88992000 _cell_angle_beta 100.54976000 _cell_angle_gamma 93.53712000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C16 _cell_volume 90.79223495 _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 0.50432317 0.40782674 0.15092009 1 C C1 1 0.90186406 0.92999142 0.93485599 1 C C2 1 0.47728161 0.15397520 0.98266182 1 C C3 1 0.81780840 0.93071077 0.63761374 1 C C4 1 0.22328960 0.83988675 0.51711924 1 C C5 1 0.82199299 0.43693586 0.65121905 1 C C6 1 0.42176770 0.71120953 0.12920394 1 C C7 1 1.12654127 1.01824982 0.40820137 1 C C8 1 0.16290294 0.49618328 0.41729166 1 C C9 1 -0.06037579 0.26977160 0.76117861 1 C C10 1 0.23473377 0.34912458 0.53832787 1 C C11 1 -0.14950018 0.76619027 0.74763652 1 C C12 1 0.57703792 0.35444928 0.30660054 1 C C13 1 0.53948662 0.34603935 0.87477193 1 C C14 1 0.54740100 1.00158334 0.29964785 1 C C15 1 0.83268540 0.68956232 1.01605128 1

C-172949-8358-6

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.31824000 _cell_length_b 3.51825000 _cell_length_c 3.51751000 _cell_angle_alpha 59.93568000 _cell_angle_beta 90.00271000 _cell_angle_gamma 89.99717000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 35.54009761 _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 0.46849794 0.90969174 0.90729877 1 C C1 1 0.80108879 0.90981938 0.21167372 1 C C2 1 0.13574987 0.21382473 0.90753499 1 C C3 1 0.30104032 0.44599335 0.13898645 1 C C4 1 0.63580977 0.14155044 0.44353202 1 C C5 1 0.96848250 0.44586426 0.44349695 1

C-141033-8048-51

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48135000 _cell_length_b 3.68776000 _cell_length_c 4.21986000 _cell_angle_alpha 104.95891000 _cell_angle_beta 89.96405000 _cell_angle_gamma 109.63639000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 34.97850094 _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 0.58359845 0.17196995 0.39941461 1 C C1 1 0.46094342 0.92593773 0.02544482 1 C C2 1 0.03973202 0.08331262 0.89512639 1 C C3 1 0.00552598 1.01544965 0.53016411 1 C C4 1 -0.21575946 0.56949088 0.32364463 1 C C5 1 1.26411569 0.52915187 0.10180744 1

C-177256-4099-10

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43072000 _cell_length_b 5.66136000 _cell_length_c 4.20486000 _cell_angle_alpha 85.32946000 _cell_angle_beta 89.77983000 _cell_angle_gamma 98.09830000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 57.08970841 _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 0.68866133 0.90248978 1.06042465 1 C C1 1 0.68842655 0.90357240 0.39310583 1 C C2 1 0.36169283 0.39453431 0.84343784 1 C C3 1 0.86171195 0.39453800 0.34338632 1 C C4 1 0.86144390 0.39568055 0.67618230 1 C C5 1 0.18841021 0.90357634 0.89316510 1 C C6 1 0.18862686 0.90249334 0.56038327 1 C C7 1 0.36141057 0.39567489 0.17616619 1

C-56522-2971-27

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.45609000 _cell_length_b 3.66343000 _cell_length_c 6.43512000 _cell_angle_alpha 96.70985000 _cell_angle_beta 79.01192000 _cell_angle_gamma 70.45147000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 52.53264460 _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 0.20131300 1.01645423 0.21291354 1 C C1 1 0.19187984 0.51505297 0.73241128 1 C C2 1 -0.22568222 0.49813734 0.58583788 1 C C3 1 0.76832057 0.98949380 0.10575469 1 C C4 1 0.36773028 0.11067346 0.78170829 1 C C5 1 0.59389149 0.90347246 0.53831534 1 C C6 1 1.05409547 0.06985102 0.45057836 1 C C7 1 0.90754676 0.94287593 0.86855162 1

C-152577-7771-12

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.52157000 _cell_length_b 4.96837000 _cell_length_c 5.97380000 _cell_angle_alpha 59.49365000 _cell_angle_beta 76.48147000 _cell_angle_gamma 71.89766000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 61.02409820 _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 1.03589668 0.12671708 0.48132815 1 C C1 1 1.14010731 0.90374574 0.73228553 1 C C2 1 0.30033509 -0.02209036 0.30591609 1 C C3 1 0.45934741 0.62855457 0.49364373 1 C C4 1 0.81861026 0.42540221 0.93970153 1 C C5 1 0.86968425 0.06763726 0.12355668 1 C C6 1 0.64478068 0.61465819 0.09902102 1 C C7 1 0.69588060 0.43490964 0.38008516 1 C C8 1 0.34324124 0.56761473 0.76593234 1 C C9 1 0.06169646 0.83993983 0.00449847 1

C-170346-7491-36

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.50662000 _cell_length_b 4.87522000 _cell_length_c 6.05545000 _cell_angle_alpha 85.14505000 _cell_angle_beta 113.81433000 _cell_angle_gamma 120.56837000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 57.60200910 _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 0.06688920 0.53151983 0.18092457 1 C C1 1 0.30988295 0.05545798 0.30405529 1 C C2 1 0.68501617 1.03235440 0.56958934 1 C C3 1 0.57726160 0.32274882 0.93914681 1 C C4 1 0.51763275 0.89870071 0.17179593 1 C C5 1 0.57872328 0.42593843 0.31430475 1 C C6 1 0.41192558 0.01354576 0.92945121 1 C C7 1 0.13664233 0.88116398 0.66591599 1 C C8 1 0.25537999 0.37819247 0.68640508 1 C C9 1 0.82143664 0.52989782 0.59263343 1

C-142763-5042-2

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47416000 _cell_length_b 4.27985000 _cell_length_c 4.80260000 _cell_angle_alpha 90.01147000 _cell_angle_beta 121.00312000 _cell_angle_gamma 89.98937000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 43.58972406 _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 0.19179489 0.12561916 0.00801726 1 C C1 1 0.56520645 1.12547353 0.38198441 1 C C2 1 0.69144362 0.79205502 0.50795313 1 C C3 1 0.56516993 0.29217971 0.88197027 1 C C4 1 0.19166304 0.29205950 0.50801242 1 C C5 1 0.06495240 0.62546841 0.38190375 1 C C6 1 0.69161187 0.62560784 1.00793956 1 C C7 1 0.06502311 0.79218202 0.88192018 1

C-96665-6528-36

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.70425000 _cell_length_b 4.18190000 _cell_length_c 5.32150000 _cell_angle_alpha 59.37738000 _cell_angle_beta 64.38035000 _cell_angle_gamma 59.42416000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 43.35024305 _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 0.81229688 0.92164506 0.55444482 1 C C1 1 0.60076450 0.32673474 0.36300121 1 C C2 1 0.19558042 0.53940031 0.55435570 1 C C3 1 0.16024274 0.26806435 0.86160834 1 C C4 1 0.75626121 0.48102992 0.05289551 1 C C5 1 0.54360775 0.88585842 0.86148842 1

C-34631-1494-55

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.01793000 _cell_length_b 4.20712000 _cell_length_c 4.85108000 _cell_angle_alpha 89.81677000 _cell_angle_beta 74.28717000 _cell_angle_gamma 72.20625000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 56.24206655 _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 0.62003096 0.95179818 0.34822652 1 C C1 1 0.62000625 -0.04819686 0.84822939 1 C C2 1 0.62313612 0.11789704 0.09754621 1 C C3 1 0.62338424 0.61784385 0.84752450 1 C C4 1 0.62348621 0.61781600 0.34750824 1 C C5 1 0.62017503 0.45176526 0.59821976 1 C C6 1 0.62009158 0.45178969 0.09823043 1 C C7 1 0.62328581 0.11786095 0.59752884 1

C-184084-4554-34

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.49441000 _cell_length_b 4.13429000 _cell_length_c 6.39955000 _cell_angle_alpha 108.80019000 _cell_angle_beta 101.24951000 _cell_angle_gamma 89.99378000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 61.13459377 _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 0.94904609 0.67971639 0.21931471 1 C C1 1 0.62641370 0.67646634 0.57441197 1 C C2 1 0.39738756 1.12878207 0.11729554 1 C C3 1 0.39696473 0.76424506 1.11666156 1 C C4 1 0.28078297 0.51146506 0.87872596 1 C C5 1 0.05657176 0.60793290 0.43608894 1 C C6 1 0.70891593 1.04567821 0.73551117 1 C C7 1 0.94970389 0.31594838 0.22042250 1 C C8 1 0.70885908 0.46713617 0.73556979 1 C C9 1 0.28093979 0.14417863 0.87884515 1

C-126169-9026-38

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48159000 _cell_length_b 3.68879000 _cell_length_c 4.21287000 _cell_angle_alpha 104.63440000 _cell_angle_beta 90.05419000 _cell_angle_gamma 109.64665000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 34.98503189 _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 0.53653037 0.60469432 0.99814978 1 C C1 1 0.79326026 0.12182422 0.56962869 1 C C2 1 0.56992831 0.67686028 0.36344696 1 C C3 1 0.11469996 0.76129298 0.86699478 1 C C4 1 0.31231732 0.15947688 0.79210408 1 C C5 1 -0.00817231 0.51989292 0.49437752 1

C-130546-1595-5

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48131000 _cell_length_b 3.68892000 _cell_length_c 4.21676000 _cell_angle_alpha 104.81623000 _cell_angle_beta 89.95061000 _cell_angle_gamma 109.63069000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 34.99174114 _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 0.90937941 0.44281197 0.65721261 1 C C1 1 0.42925872 0.48166318 -0.12023851 1 C C2 1 0.68865533 0.99748688 0.45101127 1 C C3 1 0.22855082 0.08378321 0.95513222 1 C C4 1 0.11050952 0.84116434 0.58214624 1 C C5 1 0.65000921 0.92655923 0.08593087 1

C-136221-5891-11

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.42612000 _cell_length_b 4.22758000 _cell_length_c 4.22739000 _cell_angle_alpha 92.21309000 _cell_angle_beta 90.02257000 _cell_angle_gamma 90.01990000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 43.32637095 _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 0.45896628 0.78185995 0.78477341 1 C C1 1 0.45898802 0.43287383 0.72481945 1 C C2 1 0.45892482 0.84339739 0.13433587 1 C C3 1 0.95890165 0.27587977 0.70025530 1 C C4 1 -0.04104610 0.92695677 0.64030325 1 C C5 1 0.95901482 0.86585309 0.29101282 1

C-184080-2077-24

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.44237000 _cell_length_b 4.61722000 _cell_length_c 6.37646000 _cell_angle_alpha 95.25967000 _cell_angle_beta 88.66276000 _cell_angle_gamma 105.37640000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 69.04118214 _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 -0.03853963 0.57647491 0.48133088 1 C C1 1 0.43025582 0.49702044 0.35955151 1 C C2 1 0.02737293 0.73441277 0.66685517 1 C C3 1 0.28906577 1.28958021 0.88952152 1 C C4 1 0.71773663 0.14312543 0.85567180 1 C C5 1 0.45403757 0.60859371 -0.03325464 1 C C6 1 0.53611684 0.70186431 0.17949549 1 C C7 1 0.70127953 1.02122806 0.25840031 1 C C8 1 0.55864123 -0.18594360 0.78840827 1 C C9 1 0.27237871 0.16777296 0.29320899 1

C-102887-506-57

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48499000 _cell_length_b 4.08638000 _cell_length_c 4.67862000 _cell_angle_alpha 83.32660000 _cell_angle_beta 105.41707000 _cell_angle_gamma 90.00192000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 45.46606275 _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 0.46885211 0.64231894 0.34438525 1 C C1 1 -0.03198289 0.41747537 0.34224862 1 C C2 1 0.79780412 0.34876985 0.00089326 1 C C3 1 1.08491825 0.11126854 0.57301695 1 C C4 1 0.31008321 0.82327800 0.02946585 1 C C5 1 0.73848577 0.70471237 0.88572867 1 C C6 1 0.25513286 0.17877062 0.91461092 1 C C7 1 0.58361727 -0.11541747 0.57098857 1

C-96692-7228-16

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.24058000 _cell_length_b 3.62787000 _cell_length_c 3.27836000 _cell_angle_alpha 75.52429000 _cell_angle_beta 130.49933000 _cell_angle_gamma 90.11374000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 36.24267638 _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 0.90851014 0.13834052 0.58702335 1 C C1 1 0.85364975 0.75651828 0.79962600 1 C C2 1 0.12129310 0.37476010 1.01318591 1 C C3 1 0.26977823 1.13874191 0.58711700 1 C C4 1 0.48256119 0.37516150 1.01327957 1 C C5 1 0.53742158 0.75698374 0.80067691 1

C-113068-6749-31

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.50430000 _cell_length_b 3.29781000 _cell_length_c 7.49617000 _cell_angle_alpha 60.18975000 _cell_angle_beta 71.56505000 _cell_angle_gamma 67.81949000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 49.10084783 _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 -0.20089031 1.04057213 0.49618935 1 C C1 1 0.08502202 0.57912290 0.95782284 1 C C2 1 0.90074118 0.52516285 0.65393118 1 C C3 1 0.82794442 0.76378518 0.13089258 1 C C4 1 0.64248633 0.71063681 0.82696930 1 C C5 1 0.93200534 0.24729011 0.28888909 1 C C6 1 0.54048562 0.24119933 0.65388382 1 C C7 1 0.18965189 0.04718299 0.13089713 1

C-142785-5183-57

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.35354000 _cell_length_b 2.45421000 _cell_length_c 8.09082000 _cell_angle_alpha 107.63219000 _cell_angle_beta 66.42404000 _cell_angle_gamma 111.42196000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 55.84730536 _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 0.05605739 0.06080045 0.30467641 1 C C1 1 -0.05439347 0.93986873 0.73718585 1 C C2 1 0.54534299 0.51985972 1.01764623 1 C C3 1 0.67563168 -0.00549901 0.92749209 1 C C4 1 0.56538465 0.87184721 0.36036559 1 C C5 1 0.31461492 0.33677295 0.45047198 1 C C6 1 0.30683836 0.59640872 0.21420708 1 C C7 1 0.07580616 0.41430303 0.64680367 1

C-90800-1393-21

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.43674000 _cell_length_b 4.86819000 _cell_length_c 6.39358000 _cell_angle_alpha 103.38271000 _cell_angle_beta 100.54459000 _cell_angle_gamma 117.14373000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 87.30612180 _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 0.73818352 0.07499900 -0.04400615 1 C C1 1 0.20265779 0.70846682 0.12896302 1 C C2 1 0.60191937 0.77385553 0.79302328 1 C C3 1 0.67154971 0.33692190 0.29140914 1 C C4 1 0.53844581 0.39206127 0.48169012 1 C C5 1 -0.26315363 0.72082115 0.60303913 1 C C6 1 0.98829074 0.66095913 0.29517921 1 C C7 1 0.28326183 0.44922491 0.78816715 1 C C8 1 0.53234865 0.03515949 0.12751954 1 C C9 1 0.01468423 0.89096081 0.49501983 1 C C10 1 0.25605317 0.22065767 0.58709780 1 C C11 1 0.06772491 0.40151302 -0.04596767 1

C-189740-9333-34

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.95144000 _cell_length_b 5.56998000 _cell_length_c 4.20455000 _cell_angle_alpha 53.78375000 _cell_angle_beta 72.35971000 _cell_angle_gamma 82.91170000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 70.96314027 _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 0.23235614 0.78378224 0.88085700 1 C C1 1 0.22992148 0.78209859 0.54962473 1 C C2 1 0.63230878 0.38363433 0.08100935 1 C C3 1 0.43186185 0.58325610 0.48137186 1 C C4 1 1.03200282 0.98330816 0.28129309 1 C C5 1 0.62983871 0.38215325 0.74959587 1 C C6 1 -0.16788225 0.18348244 0.68113853 1 C C7 1 0.82970974 0.18171194 0.34995231 1 C C8 1 0.02951032 0.98185080 0.94992849 1 C C9 1 0.42938422 0.58162604 0.15010176 1

C-170896-9077-42

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.44018000 _cell_length_b 4.18638000 _cell_length_c 6.73932000 _cell_angle_alpha 68.39361000 _cell_angle_beta 79.69205000 _cell_angle_gamma 90.03120000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 62.80886241 _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 0.45832940 0.46392135 0.20904224 1 C C1 1 0.98534942 -0.00886499 0.15892707 1 C C2 1 0.10770929 1.15842498 0.91852244 1 C C3 1 0.32300881 0.62034073 0.48938595 1 C C4 1 0.66196241 0.26878489 0.81173398 1 C C5 1 0.76910899 0.51080204 0.59642449 1 C C6 1 -0.03558098 0.31305079 0.19860190 1 C C7 1 0.44138006 0.78548870 0.24890113 1

C-41264-888-3

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.51411000 _cell_length_b 3.51938000 _cell_length_c 3.31794000 _cell_angle_alpha 90.00361000 _cell_angle_beta 89.98684000 _cell_angle_gamma 59.98703000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 35.53234565 _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 0.24473803 0.71471572 0.95544517 1 C C1 1 0.17126970 0.25124959 0.45546527 1 C C2 1 -0.06023401 1.01951789 0.28761147 1 C C3 1 0.47561724 -0.05294128 0.78757026 1 C C4 1 0.47596811 0.25132682 0.12098587 1 C C5 1 0.93966523 0.71475697 0.62095526 1

C-194844-3110-45

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.45796000 _cell_length_b 7.51849000 _cell_length_c 8.49900000 _cell_angle_alpha 124.08789000 _cell_angle_beta 73.16896000 _cell_angle_gamma 90.08011000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C18 _cell_volume 121.91274603 _cell_formula_units_Z 18 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C C0 1 0.40416959 0.52321765 0.44907819 1 C C1 1 0.82798759 0.62366687 0.02967487 1 C C2 1 0.60042584 0.60663064 0.75897780 1 C C3 1 1.04487751 0.68457252 0.31192485 1 C C4 1 0.49548595 0.27101926 0.86198087 1 C C5 1 0.39627466 0.06351765 -0.04605888 1 C C6 1 0.56924041 0.25104791 0.28140210 1 C C7 1 0.43738325 0.70270563 0.41937195 1 C C8 1 1.33358352 0.07182878 0.51812764 1 C C9 1 0.79284982 0.11332508 0.05777783 1 C C10 1 0.88336694 0.11773081 0.46766650 1 C C11 1 0.23822840 0.94882298 0.61572875 1 C C12 1 0.20922478 0.68233564 0.14841783 1 C C13 1 0.60548051 0.02693883 0.74905117 1 C C14 1 -0.03463352 0.24590618 0.38531031 1 C C15 1 -0.19036953 0.50756300 0.54366587 1 C C16 1 -0.05080464 0.37621090 0.90906802 1 C C17 1 1.00721043 0.63192617 0.85241414 1

C-126167-1633-18

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.42997000 _cell_length_b 2.42992000 _cell_length_c 8.71276000 _cell_angle_alpha 97.26385000 _cell_angle_beta 82.08672000 _cell_angle_gamma 59.97677000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 42.95906585 _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 0.59521717 0.86699124 0.21793017 1 C C1 1 0.22194585 0.89045706 -0.11481375 1 C C2 1 0.53212398 0.60111222 0.55502957 1 C C3 1 0.26099091 0.53466263 0.21868822 1 C C4 1 0.88787587 0.55780886 0.88604888 1 C C5 1 0.86658982 -0.06664231 0.55419471 1

C-193946-2107-9

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48099000 _cell_length_b 3.68826000 _cell_length_c 4.21885000 _cell_angle_alpha 75.15628000 _cell_angle_beta 89.94482000 _cell_angle_gamma 70.37027000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 34.99384910 _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 0.10903159 0.39166958 -0.00691629 1 C C1 1 0.53085631 0.54794677 0.12424991 1 C C2 1 0.64971809 0.30492779 0.49723947 1 C C3 1 0.07120992 0.46214452 0.62804974 1 C C4 1 0.33065691 0.94624196 0.19926960 1 C C5 1 0.85051788 0.90708598 0.42181897 1

C-56512-1663-46

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.42898000 _cell_length_b 3.69331000 _cell_length_c 6.68480000 _cell_angle_alpha 73.04855000 _cell_angle_beta 85.67149000 _cell_angle_gamma 86.06612000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 57.13172590 _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 0.70293975 0.26087451 0.11218579 1 C C1 1 0.20295123 0.76088917 0.36219620 1 C C2 1 0.70314239 0.92794684 0.27899657 1 C C3 1 0.20311960 0.42793362 1.02900596 1 C C4 1 0.20312604 0.42796287 0.52901866 1 C C5 1 0.70293938 0.26089435 0.61220623 1 C C6 1 0.20294214 0.76087009 0.86220616 1 C C7 1 0.70313137 -0.07205575 0.77902014 1

C-13906-5787-43

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.30660000 _cell_length_b 3.64111000 _cell_length_c 4.18498000 _cell_angle_alpha 62.16608000 _cell_angle_beta 100.90483000 _cell_angle_gamma 92.30980000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 43.68493367 _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 0.10500319 0.89858100 0.25572850 1 C C1 1 -0.08696910 0.68502088 1.06272131 1 C C2 1 0.41214982 0.62480317 0.56319364 1 C C3 1 1.10480037 0.27904229 0.25559113 1 C C4 1 0.41235264 0.24434188 0.56333101 1 C C5 1 0.60412211 0.83836328 0.75620082 1

C-34633-9015-5

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.46873000 _cell_length_b 3.78439000 _cell_length_c 5.68828000 _cell_angle_alpha 90.04793000 _cell_angle_beta 115.96659000 _cell_angle_gamma 90.00802000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 47.77864584 _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 0.74522827 0.72857872 0.71517143 1 C C1 1 0.61705284 0.92263321 0.08247400 1 C C2 1 0.40740690 0.22226444 0.87526080 1 C C3 1 0.47332183 0.60798321 0.44026500 1 C C4 1 0.40670746 0.62309672 0.87486458 1 C C5 1 0.29203393 0.92200501 0.25509976 1 C C6 1 0.74585602 0.11613588 0.71550730 1 C C7 1 0.47391514 0.23536461 0.44069283 1

C-102915-7408-34

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.45634000 _cell_length_b 4.41480000 _cell_length_c 6.42764000 _cell_angle_alpha 83.85572000 _cell_angle_beta 101.01863000 _cell_angle_gamma 74.09968000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 64.85551909 _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 -0.37151532 0.99123933 0.17785701 1 C C1 1 0.44069712 0.49335031 0.30241094 1 C C2 1 0.36586669 0.06301106 0.72437849 1 C C3 1 0.92084057 1.06811989 0.83845303 1 C C4 1 1.03143710 0.06019585 1.05155766 1 C C5 1 0.65324049 0.14357452 0.38486597 1 C C6 1 -0.15268677 0.64140505 0.26134601 1 C C7 1 0.25164662 1.07310330 0.51107419 1

C-177252-751-7

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48441000 _cell_length_b 3.82435000 _cell_length_c 5.98329000 _cell_angle_alpha 59.63502000 _cell_angle_beta 77.97026000 _cell_angle_gamma 71.01684000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 46.31531363 _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 0.75970097 0.45071845 0.83249623 1 C C1 1 0.21152434 0.37992599 0.99754829 1 C C2 1 0.58246245 0.96339435 0.66976393 1 C C3 1 -0.02898406 1.07944568 0.77594909 1 C C4 1 0.46123024 0.65559750 0.21977121 1 C C5 1 0.63490238 0.14302397 0.38310804 1 C C6 1 0.24664245 0.02641363 0.27704454 1 C C7 1 0.00916972 0.72615882 0.05487467 1

C-13661-7792-24

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43742000 _cell_length_b 4.86162000 _cell_length_c 9.13301000 _cell_angle_alpha 70.87911000 _cell_angle_beta 89.93240000 _cell_angle_gamma 59.83966000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 86.62433733 _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 -0.02447365 0.23204069 0.25182807 1 C C1 1 0.40604169 0.80115919 0.06876913 1 C C2 1 0.64413242 0.06411453 0.26541329 1 C C3 1 0.60472206 0.10238430 -0.17368946 1 C C4 1 1.01855249 0.18851708 0.74609669 1 C C5 1 0.88626500 0.82120105 0.54985439 1 C C6 1 0.18509942 0.52218392 0.50073363 1 C C7 1 1.02567779 0.68180317 0.31409880 1 C C8 1 0.61580863 0.59177873 0.24071558 1 C C9 1 0.80670449 0.90014250 -0.00992812 1 C C10 1 0.89525236 0.31194463 0.57072828 1 C C11 1 1.23845270 -0.03090879 0.56082150 1

C-13677-4233-3

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.45657000 _cell_length_b 3.66278000 _cell_length_c 6.47614000 _cell_angle_alpha 99.52326000 _cell_angle_beta 100.93974000 _cell_angle_gamma 109.59041000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 52.22162595 _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 -0.35133867 0.80674152 0.15181746 1 C C1 1 0.81687463 0.72038886 0.57344487 1 C C2 1 0.52929456 0.27952588 0.43545592 1 C C3 1 0.94076725 0.24894648 0.29005220 1 C C4 1 1.11270355 0.64678499 0.23868805 1 C C5 1 0.51110018 0.76566018 0.91562188 1 C C6 1 -0.04587926 0.75791384 0.80961783 1 C C7 1 0.35431237 0.88076005 0.48640959 1

C-56489-4783-59

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43159000 _cell_length_b 5.70980000 _cell_length_c 4.20398000 _cell_angle_alpha 78.31596000 _cell_angle_beta 90.03114000 _cell_angle_gamma 88.22674000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 57.12943149 _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 0.31879676 0.80224404 0.93357951 1 C C1 1 0.87952076 0.30972611 0.93207692 1 C C2 1 -0.12035738 0.30760600 0.26588918 1 C C3 1 0.81879676 0.80224404 0.43357951 1 C C4 1 0.31891861 0.80012394 0.26739176 1 C C5 1 0.81891861 0.80012394 0.76739176 1 C C6 1 0.37952076 0.30972611 0.43207692 1 C C7 1 0.37964262 0.30760600 0.76588918 1

C-148258-4740-53

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.45374000 _cell_length_b 4.59121000 _cell_length_c 7.14098000 _cell_angle_alpha 98.03863000 _cell_angle_beta 107.26293000 _cell_angle_gamma 111.65535000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 68.52585029 _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 1.19301486 0.99586857 0.36883223 1 C C1 1 -0.03522375 0.42841804 0.97179577 1 C C2 1 0.96199931 0.62045668 0.32790866 1 C C3 1 0.12907126 0.71959501 0.89457820 1 C C4 1 1.00611132 1.04113184 0.67878731 1 C C5 1 0.12696523 0.52526053 0.53762431 1 C C6 1 1.08531530 0.10553446 0.18721326 1 C C7 1 0.20249094 0.21580159 0.88993746 1 C C8 1 0.84211701 0.68448267 0.65942004 1 C C9 1 0.89629152 1.14974846 0.49696569 1 C C10 1 0.24822771 0.46230864 0.20630597 1 C C11 1 -0.10799340 -0.06774496 -0.02351079 1

C-73669-4812-64

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.73027000 _cell_length_b 4.93323000 _cell_length_c 5.73137000 _cell_angle_alpha 87.88767000 _cell_angle_beta 129.05703000 _cell_angle_gamma 113.50883000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 71.61407981 _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 -0.02938936 0.49765775 0.14568423 1 C C1 1 0.72862786 0.00996028 0.60946361 1 C C2 1 0.03317944 0.02594864 0.28570859 1 C C3 1 0.38157067 0.05196087 0.64592776 1 C C4 1 0.48843227 0.98805628 1.11219547 1 C C5 1 0.58787230 0.38828342 0.79122304 1 C C6 1 0.81594349 0.53285084 0.64810047 1 C C7 1 0.10584830 0.87880031 0.75763249 1 C C8 1 0.04323766 0.35045001 0.61756241 1 C C9 1 0.26061096 0.84355524 0.25526638 1 C C10 1 0.69460855 0.32445755 0.25754109 1 C C11 1 0.34744707 0.36632421 0.29394577 1

C-141022-7340-32

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48817000 _cell_length_b 3.51689000 _cell_length_c 4.30467000 _cell_angle_alpha 65.90519000 _cell_angle_beta 106.76560000 _cell_angle_gamma 89.99352000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 32.62407358 _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 0.27151666 0.94124624 0.70111297 1 C C1 1 1.10490734 0.35815169 0.36767563 1 C C2 1 -0.06181667 0.27457957 0.03444630 1 C C3 1 0.43824067 1.02481836 1.03434230 1 C C4 1 0.60484999 0.60791291 0.36777963 1 C C5 1 0.77157401 0.69148503 0.70100897 1

C-170882-2973-49

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.37527000 _cell_length_b 3.79057000 _cell_length_c 4.07857000 _cell_angle_alpha 108.53435000 _cell_angle_beta 100.25445000 _cell_angle_gamma 107.04491000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 45.13583749 _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 0.84628359 0.44956622 0.13309769 1 C C1 1 0.21328321 0.74432667 0.45161498 1 C C2 1 0.47608340 0.26030576 0.26407227 1 C C3 1 1.01834593 0.11330151 0.97640627 1 C C4 1 0.04186732 0.08107104 0.60938509 1 C C5 1 0.36136191 0.47706569 0.61170454 1 C C6 1 0.69856102 0.71776088 -0.02583620 1 C C7 1 0.58415151 0.93447573 0.32198976 1

C-57169-8585-42

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.76134000 _cell_length_b 4.30369000 _cell_length_c 4.39793000 _cell_angle_alpha 76.65120000 _cell_angle_beta 64.12492000 _cell_angle_gamma 64.43180000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 57.70279528 _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 0.79192017 0.02307487 0.83084404 1 C C1 1 0.25677604 -0.12858726 0.68088035 1 C C2 1 0.71743466 0.41022920 0.22102671 1 C C3 1 0.99119004 0.64238632 0.45073347 1 C C4 1 0.55434837 0.26141058 0.06933667 1 C C5 1 0.35477993 0.64071683 0.45065818 1 C C6 1 0.08904490 0.41167230 0.22083105 1 C C7 1 0.62859559 -0.12713115 0.68064772 1

C-145325-7931-19

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43203000 _cell_length_b 3.24694000 _cell_length_c 8.70142000 _cell_angle_alpha 68.52573000 _cell_angle_beta 89.34670000 _cell_angle_gamma 67.08914000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 58.20486222 _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 0.71692961 0.11251181 0.25389909 1 C C1 1 0.80102160 0.94408509 0.83676556 1 C C2 1 0.30100204 0.94438873 0.33716514 1 C C3 1 0.46701982 0.61231848 0.50366717 1 C C4 1 0.55106797 0.44416659 0.08692451 1 C C5 1 0.05093139 0.44427842 0.58699748 1 C C6 1 0.96688324 0.61243031 0.00374014 1 C C7 1 0.21694917 0.11220817 0.75349951 1

C-90863-258-34

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43238000 _cell_length_b 3.24654000 _cell_length_c 13.18455000 _cell_angle_alpha 121.33545000 _cell_angle_beta 97.56533000 _cell_angle_gamma 93.05463000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 87.23904219 _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 -0.00085124 0.35612257 0.89161226 1 C C1 1 0.44342685 0.13482858 0.83565268 1 C C2 1 0.33192905 0.69065447 0.72475557 1 C C3 1 0.44261607 0.13672644 0.33524355 1 C C4 1 0.66454971 0.02442440 0.55788337 1 C C5 1 0.66588620 1.02368138 0.05807640 1 C C6 1 0.33212790 0.69182460 0.22453458 1 C C7 1 0.77651249 0.46946260 0.16857767 1 C C8 1 0.77607116 0.46888798 0.66868268 1 C C9 1 1.10891706 0.80211939 0.50207946 1 C C10 1 0.99810151 0.35790004 0.39116728 1 C C11 1 0.11029743 0.80077434 0.00241530 1

C-157683-5975-3

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43057000 _cell_length_b 3.14333000 _cell_length_c 6.69127000 _cell_angle_alpha 91.94257000 _cell_angle_beta 112.80622000 _cell_angle_gamma 109.85935000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 43.50687917 _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 0.27089220 -0.03870901 0.29900024 1 C C1 1 0.27191660 0.62949860 0.96554002 1 C C2 1 0.27030657 0.29071014 0.63333133 1 C C3 1 0.60311092 0.17734393 0.52201555 1 C C4 1 0.60472849 0.84887546 0.18804624 1 C C5 1 0.60506132 0.51458388 0.85531862 1

C-157711-6174-17

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43198000 _cell_length_b 4.45682000 _cell_length_c 5.84612000 _cell_angle_alpha 125.53454000 _cell_angle_beta 81.10804000 _cell_angle_gamma 120.78411000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 43.36416230 _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 0.89815969 0.20572312 0.33772541 1 C C1 1 0.89801807 0.53898490 0.00450483 1 C C2 1 0.56498837 0.42838512 0.44842798 1 C C3 1 0.56492369 0.09493760 0.78176183 1 C C4 1 0.56479641 0.76157251 0.11530496 1 C C5 1 0.89818217 0.87243644 0.67091720 1

C-145309-7611-37

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.41554000 _cell_length_b 4.89562000 _cell_length_c 3.41982000 _cell_angle_alpha 101.53619000 _cell_angle_beta 105.00704000 _cell_angle_gamma 108.38521000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 49.87796099 _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 0.12131975 0.55069524 1.02590666 1 C C1 1 0.32835424 0.63572788 0.48839251 1 C C2 1 0.28575277 0.38578564 0.69606410 1 C C3 1 0.82835424 0.13572788 0.48839251 1 C C4 1 0.16388248 0.80068079 0.81816093 1 C C5 1 0.78575277 0.88578564 0.69606410 1 C C6 1 0.62131975 0.05069524 0.02590666 1 C C7 1 0.66388248 0.30068079 0.81816093 1

C-141033-8048-6

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47736000 _cell_length_b 2.47766000 _cell_length_c 6.77928000 _cell_angle_alpha 89.99263000 _cell_angle_beta 111.44615000 _cell_angle_gamma 120.02569000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 32.65850041 _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 0.20376158 0.75447726 0.30888308 1 C C1 1 0.31102444 0.30834198 0.63947968 1 C C2 1 0.42525586 0.86569901 0.97391009 1 C C3 1 0.98137057 0.14316717 0.39225237 1 C C4 1 0.87072780 0.58811963 0.05799873 1 C C5 1 0.08974545 0.69827824 0.72295844 1

C-172917-5417-34

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.51729000 _cell_length_b 3.31903000 _cell_length_c 4.83663000 _cell_angle_alpha 133.35728000 _cell_angle_beta 111.34453000 _cell_angle_gamma 89.98654000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 35.54440675 _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 0.46790346 0.04262542 0.71026510 1 C C1 1 0.16325354 0.40490219 0.40572127 1 C C2 1 0.69939335 0.34013016 0.17369169 1 C C3 1 0.16316515 0.37615168 0.71033998 1 C C4 1 0.39567877 0.00690036 0.17424143 1 C C5 1 0.69960453 -0.02187161 0.47830552 1

C-73626-2668-29

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48789000 _cell_length_b 4.30502000 _cell_length_c 6.57966000 _cell_angle_alpha 109.09618000 _cell_angle_beta 79.09234000 _cell_angle_gamma 89.98587000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 65.24297220 _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 0.14942585 -0.05522554 0.90679756 1 C C1 1 0.98323764 0.77822449 0.23986367 1 C C2 1 0.64946108 0.44480807 0.90682456 1 C C3 1 0.52587253 0.56993247 0.15670111 1 C C4 1 0.85904022 -0.09677749 0.48985638 1 C C5 1 0.81617227 0.61175976 0.57359321 1 C C6 1 0.48336674 0.27820699 0.23982801 1 C C7 1 0.69209028 0.73646840 0.82355209 1 C C8 1 0.19213064 0.23650590 0.82358534 1 C C9 1 0.31610823 0.11179410 0.57362331 1 C C10 1 0.02597025 1.06990904 1.15668703 1 C C11 1 0.35913248 0.40320411 0.48981303 1

C-73653-6772-6

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48284000 _cell_length_b 3.54221000 _cell_length_c 7.04106000 _cell_angle_alpha 63.10405000 _cell_angle_beta 80.05043000 _cell_angle_gamma 69.75318000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 51.80378608 _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 0.55136109 0.77538154 0.51854970 1 C C1 1 -0.12818764 0.40343647 0.24828383 1 C C2 1 0.16450058 0.29277007 0.77102281 1 C C3 1 0.37390313 0.27045828 0.37707279 1 C C4 1 0.84604376 0.66431023 0.04182700 1 C C5 1 0.17996850 0.51495348 0.52051148 1 C C6 1 0.53693760 0.55308980 0.76903828 1 C C7 1 0.34359958 0.79725844 0.91289621 1

C-193911-8410-33

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.40168000 _cell_length_b 3.45238000 _cell_length_c 5.34286000 _cell_angle_alpha 97.42184000 _cell_angle_beta 98.01805000 _cell_angle_gamma 92.16724000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 61.51234545 _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 0.33148330 0.67652254 0.86291230 1 C C1 1 -0.14576465 0.64368190 0.17893774 1 C C2 1 0.49587944 0.31734112 0.18942806 1 C C3 1 0.14106531 0.42702858 1.01710814 1 C C4 1 0.38250783 0.42233239 0.44437073 1 C C5 1 0.97590392 0.78608092 0.69011612 1 C C6 1 0.61870312 0.46020348 0.69993518 1 C C7 1 0.62833480 -0.04108655 0.03929752 1 C C8 1 0.08821288 0.68179524 0.43472200 1 C C9 1 0.84546545 0.14500828 0.84002000 1

C-96694-8817-9

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43095000 _cell_length_b 3.26245000 _cell_length_c 6.56718000 _cell_angle_alpha 90.87634000 _cell_angle_beta 110.82083000 _cell_angle_gamma 113.83758000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 43.75298183 _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 1.20944187 0.88501624 0.65042616 1 C C1 1 0.20820214 0.54866244 0.31784497 1 C C2 1 0.87659905 0.33022885 0.09525665 1 C C3 1 0.21008161 0.21790641 0.98418713 1 C C4 1 0.87467518 0.66220812 0.42829123 1 C C5 1 -0.12341945 0.99795473 0.76166737 1

C-57126-7464-52

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.42510000 _cell_length_b 4.15220000 _cell_length_c 6.19035000 _cell_angle_alpha 70.43737000 _cell_angle_beta 78.41162000 _cell_angle_gamma 89.83754000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 57.39799672 _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 0.64016707 0.02608681 -0.05621747 1 C C1 1 0.87567932 0.32539313 0.47810655 1 C C2 1 0.18980517 0.17204073 0.84562308 1 C C3 1 -0.00309233 0.56534530 0.23050157 1 C C4 1 0.54493582 0.71168954 0.13316053 1 C C5 1 0.34299138 0.78240595 0.55317527 1 C C6 1 0.31443888 0.41001722 0.59755053 1 C C7 1 0.85874319 0.95340971 0.52032866 1

C-136212-1087-54

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.51360000 _cell_length_b 4.62662000 _cell_length_c 5.47749000 _cell_angle_alpha 111.72446000 _cell_angle_beta 92.83630000 _cell_angle_gamma 81.47792000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 58.52160724 _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 0.14927865 0.25848767 0.07272879 1 C C1 1 0.62203786 0.48711712 0.77031806 1 C C2 1 0.68354135 0.04415363 -0.01150759 1 C C3 1 -0.11287235 -0.05937316 0.38401184 1 C C4 1 0.68555505 0.27848776 0.48410855 1 C C5 1 0.14337933 0.39528563 0.37832178 1 C C6 1 0.06870128 0.75443847 0.54375397 1 C C7 1 0.59359837 0.79650823 0.71653547 1 C C8 1 0.90507356 0.82621431 0.12654019 1 C C9 1 1.10853969 0.50180474 0.93902484 1

C-170877-2118-28

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.52290000 _cell_length_b 3.99023000 _cell_length_c 4.94874000 _cell_angle_alpha 92.48800000 _cell_angle_beta 75.27164000 _cell_angle_gamma 99.75844000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 47.48464235 _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 0.65645299 0.89898500 0.65260431 1 C C1 1 0.63108624 0.75215726 0.90387947 1 C C2 1 0.23066384 0.19639071 0.15835943 1 C C3 1 0.67727632 0.95457796 0.15843382 1 C C4 1 0.05776874 0.45469478 0.39826167 1 C C5 1 0.61108059 0.69647380 0.39824280 1 C C6 1 0.53046528 0.39883221 0.90386043 1 C C7 1 0.75843861 0.25226147 0.65250477 1

C-134164-924-5

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48473000 _cell_length_b 4.08580000 _cell_length_c 4.67960000 _cell_angle_alpha 96.67087000 _cell_angle_beta 74.56221000 _cell_angle_gamma 89.99916000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 45.45994956 _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 0.04337640 0.91028921 0.77419574 1 C C1 1 -0.01463799 0.26596719 0.89029195 1 C C2 1 1.20212981 0.72905857 0.46001009 1 C C3 1 0.70089076 0.50358378 0.46245439 1 C C4 1 0.31283787 0.97145462 0.23264585 1 C C5 1 -0.18616166 0.19699424 0.23078175 1 C C6 1 0.52944464 0.43499761 0.80373429 1 C C7 1 0.47040316 0.79066848 0.91843674 1

C-102891-3492-24

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43056000 _cell_length_b 5.28512000 _cell_length_c 7.21733000 _cell_angle_alpha 88.09952000 _cell_angle_beta 71.70750000 _cell_angle_gamma 77.65329000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 85.93375398 _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 0.03033442 0.27695182 0.35373318 1 C C1 1 0.52924938 -0.05561259 0.52110404 1 C C2 1 0.02891727 0.38874654 0.79922740 1 C C3 1 1.02828480 0.61193435 0.68839403 1 C C4 1 0.02927841 0.94436608 1.02107695 1 C C5 1 0.53026840 0.27699345 0.85381920 1 C C6 1 0.52837279 0.05591150 0.96613540 1 C C7 1 0.52836943 0.61186785 0.18828358 1 C C8 1 0.02698613 0.72363510 0.13369119 1 C C9 1 1.02839940 0.05591039 0.46611425 1 C C10 1 0.52691276 0.72370487 0.63378447 1 C C11 1 0.52900241 0.38869132 0.29911741 1

C-80160-4880-28

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.49844000 _cell_length_b 4.26138000 _cell_length_c 4.83695000 _cell_angle_alpha 111.32514000 _cell_angle_beta 90.17326000 _cell_angle_gamma 89.97586000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 47.97183681 _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 0.60542897 -0.10358833 0.37477340 1 C C1 1 0.10447491 0.46254416 0.42958261 1 C C2 1 0.10505335 0.69164518 0.24941342 1 C C3 1 0.60582512 0.32236884 0.79564956 1 C C4 1 1.10645476 0.75647601 0.74076287 1 C C5 1 0.10625986 0.52709842 0.92099764 1 C C6 1 0.60464327 0.27780588 0.45511882 1 C C7 1 0.60636566 -0.05900656 0.71523907 1

C-145343-7716-27

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48978000 _cell_length_b 4.94586000 _cell_length_c 6.09453000 _cell_angle_alpha 69.25335000 _cell_angle_beta 78.22567000 _cell_angle_gamma 90.01322000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 68.48962279 _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 0.83846837 0.85594025 0.87035215 1 C C1 1 0.38412964 0.06324928 0.77774370 1 C C2 1 0.20790184 0.20434683 0.13719807 1 C C3 1 0.54884749 0.89594447 0.45385008 1 C C4 1 0.34014120 0.36501226 0.86855985 1 C C5 1 -0.11578184 0.55468568 0.77874431 1 C C6 1 0.68040351 0.02535079 0.19285263 1 C C7 1 1.09611754 0.30583449 0.36265941 1 C C8 1 1.13283443 0.61534676 0.28466982 1 C C9 1 0.02105844 0.71676863 0.51013216 1 C C10 1 0.70487113 0.75768322 0.14111442 1 C C11 1 0.52364475 0.16319364 0.50666579 1

C-126159-6870-50

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.47262000 _cell_length_b 3.65430000 _cell_length_c 6.35229000 _cell_angle_alpha 62.58034000 _cell_angle_beta 75.94832000 _cell_angle_gamma 58.21310000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 60.82229364 _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 1.01081487 0.76308201 0.97634345 1 C C1 1 0.49240393 0.98044900 0.26974483 1 C C2 1 0.72700774 0.29721386 0.87490690 1 C C3 1 0.24489568 0.08020119 0.58103128 1 C C4 1 0.24529878 0.60418719 0.76959781 1 C C5 1 0.01060978 1.15516270 0.37486242 1 C C6 1 0.49222004 0.45667913 0.08114124 1 C C7 1 1.01373163 0.45793950 0.67539553 1 C C8 1 0.72387736 0.60253196 0.17547523 1 C C9 1 0.72689159 0.90504588 0.47628051 1

C-170366-7168-5

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.51660000 _cell_length_b 3.31944000 _cell_length_c 3.51856000 _cell_angle_alpha 89.99618000 _cell_angle_beta 120.00073000 _cell_angle_gamma 90.01373000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 35.56969815 _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 0.51768258 0.32285699 0.31579876 1 C C1 1 0.21298113 -0.01187308 0.31556561 1 C C2 1 0.21315814 0.65553557 1.01183710 1 C C3 1 0.44507750 0.82285414 0.77975539 1 C C4 1 0.74957506 0.48807240 0.77967621 1 C C5 1 0.74937978 0.15555127 0.08386194 1

C-13679-1830-42

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.45938000 _cell_length_b 5.27360000 _cell_length_c 7.49897000 _cell_angle_alpha 73.25364000 _cell_angle_beta 93.78544000 _cell_angle_gamma 90.02601000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C16 _cell_volume 92.91446289 _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 -0.00071072 0.32957400 0.64211508 1 C C1 1 0.08958636 0.55247015 0.73147509 1 C C2 1 0.14615538 0.81916725 0.37392266 1 C C3 1 0.55320232 0.14356118 0.70711599 1 C C4 1 0.66889069 0.16728161 0.39412927 1 C C5 1 0.60828767 0.53010004 0.85169618 1 C C6 1 0.21636076 0.58118566 0.32155851 1 C C7 1 0.61966628 0.97090701 0.58438486 1 C C8 1 0.15785719 0.58365058 0.11316700 1 C C9 1 0.11704103 0.80771900 0.57956039 1 C C10 1 0.13854888 0.27968267 0.10532557 1 C C11 1 0.62226602 0.25126360 0.99590829 1 C C12 1 0.62869000 0.70844643 0.99520416 1 C C13 1 0.59915002 0.01781830 0.91009946 1 C C14 1 0.15350940 0.10624885 0.29663306 1 C C15 1 0.76400361 0.42612307 0.42191152 1

C-136208-4716-30

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48758000 _cell_length_b 4.30389000 _cell_length_c 3.51634000 _cell_angle_alpha 65.89995000 _cell_angle_beta 90.00231000 _cell_angle_gamma 73.21481000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 32.60011124 _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 -0.14268309 0.04560592 0.41695283 1 C C1 1 1.19065025 0.37893925 0.75028616 1 C C2 1 0.69054617 0.37886218 0.50038575 1 C C3 1 1.02387951 0.71219551 0.83371909 1 C C4 1 0.52398358 0.71227258 0.08361950 1 C C5 1 0.35721284 0.04552885 0.16705242 1

C-41300-4225-17

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48383000 _cell_length_b 5.70003000 _cell_length_c 6.18942000 _cell_angle_alpha 67.65400000 _cell_angle_beta 101.58922000 _cell_angle_gamma 102.60295000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C14 _cell_volume 78.41778697 _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 0.51413397 0.59589343 0.88960302 1 C C1 1 0.59263358 0.87372654 0.76912451 1 C C2 1 0.78175842 0.42261811 0.59984521 1 C C3 1 0.04405445 0.33392760 0.21623384 1 C C4 1 0.92184647 0.47114968 0.83075664 1 C C5 1 0.89199420 0.21119218 0.03762571 1 C C6 1 0.32036797 0.04637811 0.05876419 1 C C7 1 0.60528109 0.50023524 0.16999391 1 C C8 1 0.33687890 0.81861543 0.31456461 1 C C9 1 0.49770277 0.96889009 0.48904257 1 C C10 1 0.20956538 0.25789545 0.62120641 1 C C11 1 0.76872297 0.64988089 0.34535748 1 C C12 1 1.05710459 0.13499031 0.44290161 1 C C13 1 0.18433144 -0.00126956 0.82749280 1

C-13897-9657-2

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47507000 _cell_length_b 3.72195000 _cell_length_c 4.24890000 _cell_angle_alpha 115.99166000 _cell_angle_beta 90.00805000 _cell_angle_gamma 90.00077000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 35.18240622 _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 0.72282683 0.21274692 0.38723095 1 C C1 1 0.22285119 0.23301745 0.61013459 1 C C2 1 0.22265046 0.82419956 0.60985408 1 C C3 1 0.72274002 0.77811508 0.10923395 1 C C4 1 0.72264392 0.62157417 0.38747504 1 C C5 1 0.22277888 0.66765283 0.88812908 1

C-90858-8157-22

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.33939000 _cell_length_b 3.35734000 _cell_length_c 7.55085000 _cell_angle_alpha 105.87969000 _cell_angle_beta 105.71688000 _cell_angle_gamma 42.97628000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 55.18381525 _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 0.36914060 0.28423198 0.21197814 1 C C1 1 0.35196446 0.26896113 0.55794276 1 C C2 1 0.61134304 0.52955483 0.26963687 1 C C3 1 0.62422870 0.54036652 0.92632561 1 C C4 1 0.23387736 0.15099229 0.36062834 1 C C5 1 -0.08205008 0.83451458 0.64812866 1 C C6 1 0.74628362 0.66240509 0.12218464 1 C C7 1 0.05635100 0.97290628 0.83717188 1

C-53801-6753-41

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43190000 _cell_length_b 3.99256000 _cell_length_c 4.62856000 _cell_angle_alpha 96.06045000 _cell_angle_beta 74.63770000 _cell_angle_gamma 90.14290000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 43.07787769 _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 0.85486350 0.18160093 0.83095190 1 C C1 1 0.29978998 0.06932215 -0.05857709 1 C C2 1 0.18820171 0.84730474 0.16354749 1 C C3 1 0.63337847 0.73427465 0.27377540 1 C C4 1 0.96608524 0.40379683 0.60893760 1 C C5 1 0.52090100 0.51671459 0.49882819 1

C-184058-8674-46

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.45539000 _cell_length_b 4.78569000 _cell_length_c 5.88727000 _cell_angle_alpha 101.66478000 _cell_angle_beta 97.91588000 _cell_angle_gamma 135.44914000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 61.00245495 _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 0.04865298 -0.14321492 0.47123228 1 C C1 1 1.06150196 0.18268121 0.47706842 1 C C2 1 0.69075967 0.12493369 0.61341741 1 C C3 1 0.67462475 0.91714023 0.78006360 1 C C4 1 1.11882259 0.62105679 0.05578882 1 C C5 1 0.81015622 0.99898244 0.19286237 1 C C6 1 0.03591206 0.58443858 0.78295701 1 C C7 1 0.78536485 0.64872832 1.17306982 1 C C8 1 0.71402120 0.64046730 0.63544635 1 C C9 1 0.09042650 0.27171968 0.05258493 1

C-47618-2147-59

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.42993000 _cell_length_b 4.20530000 _cell_length_c 5.88054000 _cell_angle_alpha 87.21099000 _cell_angle_beta 73.98654000 _cell_angle_gamma 90.01200000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 57.68485487 _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 0.95992622 0.84438638 0.57030002 1 C C1 1 -0.03945097 0.17765798 0.56951955 1 C C2 1 0.12225425 0.31056549 0.05401462 1 C C3 1 0.62169453 0.47732222 0.05472489 1 C C4 1 0.12167139 0.97730402 1.05474099 1 C C5 1 0.45992048 0.34438020 0.57033709 1 C C6 1 0.46054421 0.67765820 0.56954742 1 C C7 1 0.62224221 0.81058131 0.05403683 1