Datasets:

albertvillanova

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carbon_24

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C-102885-9341-29

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.09470000 _cell_length_b 4.57296000 _cell_length_c 4.85022000 _cell_angle_alpha 104.65918000 _cell_angle_beta 114.10269000 _cell_angle_gamma 104.21706000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 55.68338934 _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 0.62356914 0.26853708 0.49885378 1 C C1 1 0.29341703 -0.06565447 0.33306742 1 C C2 1 0.79202708 0.43443072 0.33273371 1 C C3 1 0.79202708 0.43443072 0.83273371 1 C C4 1 0.29341703 0.93434553 0.83306742 1 C C5 1 0.12152840 0.76871247 0.49855899 1 C C6 1 0.12152840 0.76871247 0.99855899 1 C C7 1 0.62356914 0.26853708 0.99885378 1

C-134177-945-54

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.21702000 _cell_length_b 5.29089000 _cell_length_c 4.97835000 _cell_angle_alpha 75.77364000 _cell_angle_beta 89.98815000 _cell_angle_gamma 66.49557000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C16 _cell_volume 98.13656853 _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 0.50126215 0.84346681 -0.00193128 1 C C1 1 0.36122172 0.16708254 0.39375572 1 C C2 1 0.07197939 0.69625759 0.28238438 1 C C3 1 0.71485607 0.41651202 0.44798825 1 C C4 1 -0.13645714 0.84347431 0.99805949 1 C C5 1 -0.02290658 -0.10489097 0.47527402 1 C C6 1 0.59093434 0.39382172 0.75303172 1 C C7 1 0.33650034 -0.10480252 0.47516449 1 C C8 1 1.07716747 0.41662265 0.44806254 1 C C9 1 0.22384758 0.39377398 0.75312064 1 C C10 1 0.87449429 0.13707150 0.92974988 1 C C11 1 0.19662415 0.13713278 0.92984029 1 C C12 1 0.43328871 0.70742831 0.78135250 1 C C13 1 0.06780541 0.70740090 0.78141553 1 C C14 1 0.68043810 0.16689922 0.39385043 1 C C15 1 0.44012660 0.69619396 0.28231341 1

C-76054-3397-24

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.55488000 _cell_length_b 4.60861000 _cell_length_c 4.57550000 _cell_angle_alpha 103.94169000 _cell_angle_beta 90.26301000 _cell_angle_gamma 73.61466000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 50.04702184 _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 0.59881841 0.94741030 0.22887832 1 C C1 1 0.35141218 0.44573241 0.66568772 1 C C2 1 0.51670979 0.11343171 0.52001679 1 C C3 1 0.60870483 0.92772566 0.71125052 1 C C4 1 0.77324060 0.59968058 0.20185833 1 C C5 1 0.35333437 0.44180863 0.02746318 1 C C6 1 0.52655202 0.09429056 0.00236809 1 C C7 1 0.77478620 0.59552606 0.56435285 1

C-53832-8784-20

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.45110000 _cell_length_b 6.41456000 _cell_length_c 6.20211000 _cell_angle_alpha 86.49165000 _cell_angle_beta 113.59779000 _cell_angle_gamma 101.00486000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C14 _cell_volume 87.70398320 _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 -0.22836909 0.86675568 0.25110785 1 C C1 1 0.55214883 0.95025435 0.99304316 1 C C2 1 0.51486659 0.63243085 0.61039691 1 C C3 1 0.33475727 0.52504973 -0.01454095 1 C C4 1 0.45182534 0.95250993 0.38701824 1 C C5 1 0.23217688 0.52624236 0.38043343 1 C C6 1 0.89036027 0.86048558 0.87715057 1 C C7 1 0.18978589 0.29032896 0.95856950 1 C C8 1 0.62598178 0.84936390 0.61456380 1 C C9 1 0.64009056 0.18451922 0.96273951 1 C C10 1 1.14191335 0.29218625 0.40774252 1 C C11 1 0.63868296 0.60999760 0.24653793 1 C C12 1 0.59439651 0.18815636 0.41195710 1 C C13 1 0.76479356 0.61458543 0.87179574 1

C-177236-5768-52

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43003000 _cell_length_b 5.01731000 _cell_length_c 6.91280000 _cell_angle_alpha 82.54964000 _cell_angle_beta 90.05391000 _cell_angle_gamma 89.96133000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 83.57072439 _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 0.15417035 0.83708257 0.43387457 1 C C1 1 0.65425618 0.23263942 0.26029292 1 C C2 1 0.65373427 -0.06908578 0.31037267 1 C C3 1 0.65313239 0.76029309 0.14226888 1 C C4 1 0.15467077 -0.05654505 0.62265236 1 C C5 1 0.65447400 0.40309313 0.42832129 1 C C6 1 1.15402498 0.32638478 0.13631769 1 C C7 1 0.65477968 0.01252394 0.70155055 1 C C8 1 0.15482657 0.22037526 -0.05195753 1 C C9 1 0.65484526 0.15089535 0.86965507 1 C C10 1 0.15432861 0.53266920 0.45710102 1 C C11 1 1.15321975 0.63043502 0.11390431 1

C-96698-840-22

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.47627000 _cell_length_b 4.23557000 _cell_length_c 3.88943000 _cell_angle_alpha 95.80707000 _cell_angle_beta 101.92241000 _cell_angle_gamma 126.28345000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 55.77837328 _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 0.66547130 0.81543010 0.14679191 1 C C1 1 0.23079112 0.10470296 -0.09677339 1 C C2 1 0.41117381 0.02859244 0.62558270 1 C C3 1 0.48847366 0.22616308 0.30731523 1 C C4 1 0.85026600 0.37861578 -0.09753048 1 C C5 1 0.84632469 0.73982152 0.87018567 1 C C6 1 0.24650834 0.57907727 0.52827407 1 C C7 1 0.58909654 0.61859077 0.46624967 1 C C8 1 0.22647262 0.46546943 0.87022417 1 C C9 1 0.82998311 0.26464644 0.24376656 1

C-41273-2006-45

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.45686000 _cell_length_b 3.40902000 _cell_length_c 5.85821000 _cell_angle_alpha 106.32872000 _cell_angle_beta 101.99547000 _cell_angle_gamma 111.31776000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 41.14224195 _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 0.74637157 1.02318393 0.03363578 1 C C1 1 0.38848663 0.50036569 0.84089399 1 C C2 1 0.86495615 0.57852685 0.71275281 1 C C3 1 0.61616389 0.35896226 0.43618708 1 C C4 1 0.22106161 1.10011954 0.90474630 1 C C5 1 -0.00477625 0.24294322 0.31019884 1

C-9599-351-15

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47456000 _cell_length_b 4.43666000 _cell_length_c 6.06293000 _cell_angle_alpha 74.29568000 _cell_angle_beta 78.34391000 _cell_angle_gamma 56.29095000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 53.19333231 _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 0.73011107 0.51335913 0.23778468 1 C C1 1 0.29711633 0.37564849 0.37955349 1 C C2 1 -0.03332197 0.61297484 0.56665675 1 C C3 1 0.47367910 0.53880079 0.70088933 1 C C4 1 0.32269716 0.92166419 0.23487792 1 C C5 1 0.70380919 0.96785677 0.38187696 1 C C6 1 0.06005400 0.27732098 0.04969506 1 C C7 1 0.55230322 0.35220471 0.91556151 1

C-53836-3159-26

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.56379000 _cell_length_b 2.47933000 _cell_length_c 5.73247000 _cell_angle_alpha 102.42246000 _cell_angle_beta 89.45020000 _cell_angle_gamma 90.21492000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 35.58355444 _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 0.27940778 0.33311288 0.78904357 1 C C1 1 0.78075288 0.68231162 0.48403054 1 C C2 1 0.77186480 0.56098610 0.24911015 1 C C3 1 0.27665880 0.90961289 0.94404957 1 C C4 1 0.77256735 -0.01134728 0.10479594 1 C C5 1 0.78191340 0.25436179 0.62832912 1

C-27821-4829-2

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43818000 _cell_length_b 8.34171000 _cell_length_c 8.47917000 _cell_angle_alpha 118.74785000 _cell_angle_beta 87.72727000 _cell_angle_gamma 106.14275000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C22 _cell_volume 144.32824101 _cell_formula_units_Z 22 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C C0 1 0.20234663 0.23272402 0.45765541 1 C C1 1 0.83645494 0.90969868 0.47021179 1 C C2 1 0.11079998 0.21392940 0.04912770 1 C C3 1 0.66704015 0.71449028 0.10524102 1 C C4 1 0.46617780 0.06654399 0.75326740 1 C C5 1 0.31786800 0.88163949 0.38027516 1 C C6 1 0.32065391 0.64628626 0.60685726 1 C C7 1 0.49782455 0.01987369 0.17196130 1 C C8 1 0.85395074 0.41299486 0.93606554 1 C C9 1 0.46011807 0.52513519 0.01388516 1 C C10 1 0.80525730 0.35994293 0.73925063 1 C C11 1 0.93254013 0.85095491 0.88616622 1 C C12 1 0.73813893 0.46264184 0.32178961 1 C C13 1 0.65415716 0.17224837 0.36565565 1 C C14 1 0.27395964 0.82697100 0.18299594 1 C C15 1 0.79378922 0.59058944 0.51187489 1 C C16 1 0.38285135 0.77638134 0.79657936 1 C C17 1 0.19156828 0.38912540 0.23184239 1 C C18 1 0.28708236 0.33180406 0.64927540 1 C C19 1 0.62728010 0.21928438 0.94623989 1 C C20 1 -0.07997783 0.00769177 0.66139645 1 C C21 1 0.01642642 1.02608837 0.06953412 1

C-40118-1783-41

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.25902000 _cell_length_b 3.77136000 _cell_length_c 4.99717000 _cell_angle_alpha 90.32138000 _cell_angle_beta 94.96710000 _cell_angle_gamma 48.69185000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 59.92436986 _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 0.08998664 0.13959108 1.07740953 1 C C1 1 0.63201901 0.15820885 0.34641637 1 C C2 1 0.13040046 0.16565938 0.59691992 1 C C3 1 0.73379422 0.89774056 0.86336642 1 C C4 1 0.16626410 0.71798023 -0.04175938 1 C C5 1 0.45761271 0.22538997 0.60363852 1 C C6 1 0.41835817 0.19826737 0.08515971 1 C C7 1 -0.08337973 0.20677675 0.33565378 1 C C8 1 0.38225347 0.64608664 0.72331271 1 C C9 1 0.81453914 0.46619188 0.81647452 1

C-47654-5863-27

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.44671000 _cell_length_b 6.42743000 _cell_length_c 6.39424000 _cell_angle_alpha 102.48883000 _cell_angle_beta 117.30438000 _cell_angle_gamma 103.53650000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 80.54487672 _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 0.19904019 0.72822359 0.65981024 1 C C1 1 0.01894816 0.17851302 0.02317637 1 C C2 1 0.38279926 1.02821373 0.99792503 1 C C3 1 0.68469749 0.58197539 0.37782553 1 C C4 1 0.90817521 0.81688240 0.77115304 1 C C5 1 0.88924716 0.26421248 0.80854855 1 C C6 1 -0.00124812 0.24550100 0.41759978 1 C C7 1 0.43985967 0.32809837 0.31766921 1 C C8 1 0.11776191 0.66465704 0.29293688 1 C C9 1 1.27176671 0.27312192 0.69015256 1 C C10 1 0.68027501 0.98316423 0.24174218 1 C C11 1 0.13937405 -0.13827797 0.25775073 1

C-134164-924-24

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.42550000 _cell_length_b 5.62106000 _cell_length_c 6.32294000 _cell_angle_alpha 95.94377000 _cell_angle_beta 78.34646000 _cell_angle_gamma 79.06482000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 81.98905965 _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 0.60369560 0.17248674 -0.02645877 1 C C1 1 0.37302643 0.85742279 0.72208672 1 C C2 1 0.48684516 0.84940367 0.48121719 1 C C3 1 0.77833223 0.72498783 0.02647868 1 C C4 1 0.86323921 0.30389651 0.31019341 1 C C5 1 0.20787900 0.75308144 0.13838464 1 C C6 1 0.90638684 0.71447028 0.78554220 1 C C7 1 1.05438880 0.82556887 0.36914589 1 C C8 1 0.69842824 0.39801973 0.53405466 1 C C9 1 1.10955649 0.46776295 0.63965118 1 C C10 1 0.19091279 0.10234740 0.86778204 1 C C11 1 0.43975802 0.27264289 0.19620316 1

C-41312-2882-48

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.75034000 _cell_length_b 3.62187000 _cell_length_c 4.81010000 _cell_angle_alpha 67.88636000 _cell_angle_beta 92.42334000 _cell_angle_gamma 90.45240000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 44.34915197 _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 0.26334726 0.68513708 1.01120155 1 C C1 1 0.26434882 0.64926562 0.31918500 1 C C2 1 0.26327565 1.08970011 0.81995833 1 C C3 1 1.26336995 0.30343414 0.01122723 1 C C4 1 0.26442042 0.24470259 0.51042822 1 C C5 1 0.26432613 0.03096856 0.31915932 1

C-102875-8418-42

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48398000 _cell_length_b 3.82447000 _cell_length_c 5.22837000 _cell_angle_alpha 98.85373000 _cell_angle_beta 89.93303000 _cell_angle_gamma 108.97855000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 46.34581759 _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 0.21197654 -0.04345235 0.68342880 1 C C1 1 0.54593408 0.62711876 0.29017710 1 C C2 1 0.93546485 0.40490381 0.18439238 1 C C3 1 0.17358750 0.88207350 0.96261559 1 C C4 1 0.60135136 0.73397273 0.57703461 1 C C5 1 0.71970527 -0.02356489 0.12775856 1 C C6 1 0.42584828 0.38436510 0.74024208 1 C C7 1 0.97166012 0.47846562 0.90524547 1

C-96680-6628-31

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.51253000 _cell_length_b 4.18205000 _cell_length_c 4.80658000 _cell_angle_alpha 125.02387000 _cell_angle_beta 121.26439000 _cell_angle_gamma 72.73666000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 35.35322502 _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 0.24117568 0.08636206 0.38943735 1 C C1 1 0.61000042 1.08620996 0.75828155 1 C C2 1 0.61048281 0.31040057 0.37031276 1 C C3 1 0.09370855 0.69827461 1.04567088 1 C C4 1 0.24173640 0.31032394 1.00142769 1 C C5 1 0.76138234 0.69813996 0.71502106 1

C-145298-5550-45

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43158000 _cell_length_b 6.09142000 _cell_length_c 4.57877000 _cell_angle_alpha 63.04441000 _cell_angle_beta 77.99452000 _cell_angle_gamma 71.57801000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 57.18540135 _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 0.54591325 0.42459172 0.63358325 1 C C1 1 0.04491368 0.17591248 0.13384515 1 C C2 1 0.04476049 0.50954986 0.46652310 1 C C3 1 0.54518057 0.75913934 0.96662397 1 C C4 1 0.54548599 0.92532542 0.63388581 1 C C5 1 1.04438511 0.01024020 0.46678237 1 C C6 1 1.04492682 0.67586149 0.13385639 1 C C7 1 0.54540270 0.25886118 0.96649237 1

C-193938-7314-8

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.26435000 _cell_length_b 4.23374000 _cell_length_c 4.24346000 _cell_angle_alpha 59.95939000 _cell_angle_beta 49.74376000 _cell_angle_gamma 55.99986000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 36.19495024 _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 -0.02155138 0.19436086 0.34903611 1 C C1 1 0.81085310 0.57588255 0.40328157 1 C C2 1 1.14792826 0.81279089 0.61648748 1 C C3 1 -0.01954365 0.19393071 1.03174433 1 C C4 1 0.81118289 0.57555504 0.76416436 1 C C5 1 0.14831618 0.81240505 0.97747424 1

C-193915-3332-4

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.44289000 _cell_length_b 4.80614000 _cell_length_c 5.96545000 _cell_angle_alpha 119.83261000 _cell_angle_beta 101.77926000 _cell_angle_gamma 75.32721000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 58.52135988 _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 0.91865004 0.75839320 0.37564093 1 C C1 1 0.66517494 0.02130071 0.13100467 1 C C2 1 -0.19085839 0.42003938 -0.17074115 1 C C3 1 0.09208927 0.52534512 0.49134785 1 C C4 1 0.55451935 0.96472172 0.86207834 1 C C5 1 0.81523067 0.68056589 0.09795617 1 C C6 1 0.17948030 0.16731169 0.30565995 1 C C7 1 0.35305575 0.98211347 0.46798689 1 C C8 1 0.38581120 0.19522394 0.75567299 1 C C9 1 0.63679657 0.60876549 0.66978354 1

C-102891-3492-38

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.45434000 _cell_length_b 5.18221000 _cell_length_c 5.73866000 _cell_angle_alpha 83.05815000 _cell_angle_beta 115.40968000 _cell_angle_gamma 89.96256000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 65.33303579 _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 0.51043420 0.82744131 0.79194221 1 C C1 1 0.32245688 0.33166162 0.60432245 1 C C2 1 0.27685807 0.06257212 0.55829603 1 C C3 1 -0.09988019 0.72008782 0.68198955 1 C C4 1 0.77880952 0.87232064 0.06083985 1 C C5 1 0.66725702 0.95342383 0.44893006 1 C C6 1 0.39794099 0.90546474 0.18068141 1 C C7 1 0.85427981 0.45223932 0.63559205 1

C-141055-6281-54

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47964000 _cell_length_b 6.34983000 _cell_length_c 5.86874000 _cell_angle_alpha 98.25067000 _cell_angle_beta 77.73221000 _cell_angle_gamma 78.66268000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C14 _cell_volume 86.86191729 _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 0.35049645 0.40519624 0.61776466 1 C C1 1 0.78224875 0.87143694 0.28783903 1 C C2 1 0.66132141 0.26906422 0.12626549 1 C C3 1 0.95375207 0.28499934 0.53135246 1 C C4 1 0.29542585 0.94180569 0.18967726 1 C C5 1 0.61252834 0.46977762 0.02247894 1 C C6 1 0.41952367 0.94900795 0.93500945 1 C C7 1 0.61843750 0.76939928 0.71801252 1 C C8 1 0.62141029 0.93439943 0.54711644 1 C C9 1 0.87086607 0.07913161 0.90099323 1 C C10 1 0.15179179 0.50552196 0.90757720 1 C C11 1 1.18465352 0.63966399 0.71566981 1 C C12 1 0.12285281 0.21581952 0.25782993 1 C C13 1 0.00956209 0.07287632 0.63250318 1

C-102899-3014-49

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.58519000 _cell_length_b 4.61361000 _cell_length_c 4.24739000 _cell_angle_alpha 98.23741000 _cell_angle_beta 104.34400000 _cell_angle_gamma 79.49002000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 47.99971437 _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 0.48174354 0.45525879 0.18897316 1 C C1 1 0.90265718 0.92237330 0.84142574 1 C C2 1 0.87668970 0.92710952 0.17048024 1 C C3 1 0.78186239 0.20899647 0.70227124 1 C C4 1 0.29639013 0.39317929 0.82140663 1 C C5 1 0.69052091 0.17977955 0.34474075 1 C C6 1 -0.00387480 0.64003777 0.30865011 1 C C7 1 1.08804484 0.66948121 0.66673313 1

C-152599-7664-20

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.51397000 _cell_length_b 4.67930000 _cell_length_c 6.64855000 _cell_angle_alpha 49.12401000 _cell_angle_beta 82.41858000 _cell_angle_gamma 77.10717000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 57.63608446 _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 0.91385227 1.11707056 0.62190518 1 C C1 1 0.77979339 0.72890448 0.17224736 1 C C2 1 0.51253266 0.45274193 0.93341834 1 C C3 1 0.26708776 -0.08475231 1.00443973 1 C C4 1 0.42061006 0.88555589 0.78853703 1 C C5 1 0.90713038 0.47004977 0.59856586 1 C C6 1 1.06853920 0.34355484 0.85931565 1 C C7 1 0.50923810 0.19937600 0.24620169 1 C C8 1 -0.06963588 0.29501033 0.32810626 1 C C9 1 0.70298348 0.79306502 0.36404752 1

C-96682-5217-3

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.25989000 _cell_length_b 4.23752000 _cell_length_c 3.63049000 _cell_angle_alpha 90.13920000 _cell_angle_beta 104.43880000 _cell_angle_gamma 130.19656000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 36.18120105 _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 0.18750976 0.10966267 0.15957714 1 C C1 1 0.18732260 0.74828619 0.15868918 1 C C2 1 0.61247372 0.32243717 0.92266647 1 C C3 1 0.40068711 0.69443951 0.54033318 1 C C4 1 0.39902876 0.37642522 0.54091243 1 C C5 1 0.61228624 0.96120933 0.92200429 1

C-90821-8000-23

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48527000 _cell_length_b 4.78141000 _cell_length_c 4.67829000 _cell_angle_alpha 87.77183000 _cell_angle_beta 105.38535000 _cell_angle_gamma 121.34477000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 45.44455148 _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 0.94363574 0.18109264 0.98953474 1 C C1 1 1.04578417 1.11354256 0.33104106 1 C C2 1 0.98313133 0.70635592 1.01982810 1 C C3 1 0.32140451 0.88774046 0.33394330 1 C C4 1 0.46843983 0.41982478 0.56291454 1 C C5 1 0.57010763 0.35066366 -0.09665126 1 C C6 1 0.53050340 0.82522456 0.87571986 1 C C7 1 0.19385219 0.64586302 0.56144286 1

C-107746-1080-36

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43137000 _cell_length_b 4.22727000 _cell_length_c 5.96567000 _cell_angle_alpha 126.88134000 _cell_angle_beta 89.98967000 _cell_angle_gamma 106.74378000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 45.75604782 _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 0.90363198 0.63266121 0.72336474 1 C C1 1 0.82829182 0.48149761 1.15406140 1 C C2 1 0.29063752 0.40537348 -0.02945555 1 C C3 1 0.65998621 0.14537803 0.18265508 1 C C4 1 0.05481281 -0.06408149 0.43539859 1 C C5 1 0.67722864 1.17837793 0.44209864 1 C C6 1 0.07080419 -0.03121469 0.69476770 1 C C7 1 0.44289514 0.70918933 0.90719420 1

C-47660-7998-44

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.28992000 _cell_length_b 3.31116000 _cell_length_c 4.83619000 _cell_angle_alpha 77.19131000 _cell_angle_beta 77.12401000 _cell_angle_gamma 79.71676000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 49.61599230 _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 -0.16293099 0.48965426 0.02379157 1 C C1 1 0.51074309 0.81780695 1.02346788 1 C C2 1 -0.04447871 0.26292796 0.27904107 1 C C3 1 0.28122566 0.93442765 0.27931681 1 C C4 1 0.41591224 0.03468954 0.73848980 1 C C5 1 0.37030508 0.71586450 0.56491277 1 C C6 1 0.73327544 0.35224494 0.56489423 1 C C7 1 1.05251981 0.39839540 0.73840407 1

C-13915-4927-50

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47960000 _cell_length_b 2.53672000 _cell_length_c 6.26672000 _cell_angle_alpha 66.55550000 _cell_angle_beta 78.46615000 _cell_angle_gamma 89.88563000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 35.30148406 _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 0.68287243 0.32815804 0.41498236 1 C C1 1 -0.05630092 0.86307940 0.89092873 1 C C2 1 0.60258618 0.67143641 0.57593997 1 C C3 1 1.02526608 0.51981549 0.73015337 1 C C4 1 0.37215204 0.71926904 0.03404946 1 C C5 1 0.25325779 0.47088822 0.27242871 1

C-50249-759-12

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.46881000 _cell_length_b 4.34037000 _cell_length_c 12.08403000 _cell_angle_alpha 103.85367000 _cell_angle_beta 86.95313000 _cell_angle_gamma 90.04333000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C20 _cell_volume 125.53300105 _cell_formula_units_Z 20 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C C0 1 1.01394815 0.44924925 0.95720739 1 C C1 1 0.85590341 0.34497278 0.40625943 1 C C2 1 0.78351727 -0.00561983 0.66408000 1 C C3 1 0.78725329 0.89001595 0.77526694 1 C C4 1 -0.28064001 0.23974428 0.77816815 1 C C5 1 0.36309892 0.45042262 0.37861927 1 C C6 1 0.48048822 0.64571702 0.00121863 1 C C7 1 0.37904750 0.63155063 0.29340191 1 C C8 1 -0.09032711 0.23401107 0.13688157 1 C C9 1 0.28721923 0.77798177 0.82400109 1 C C10 1 0.43724311 0.73134686 0.12656288 1 C C11 1 0.29904547 -0.01912321 0.60048289 1 C C12 1 1.41707941 0.93864298 -0.04365417 1 C C13 1 0.84745477 1.03258833 0.42991299 1 C C14 1 0.91781199 0.91931220 0.17757819 1 C C15 1 0.33043998 0.98879221 0.49123001 1 C C16 1 0.40525765 0.43388751 0.17287920 1 C C17 1 0.19357672 0.41758970 0.82550546 1 C C18 1 -0.12136830 0.83377889 0.30240272 1 C C19 1 0.93162535 0.14054090 -0.00098156 1

C-145311-9710-32

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.42704000 _cell_length_b 4.74076000 _cell_length_c 4.73074000 _cell_angle_alpha 72.35192000 _cell_angle_beta 43.64019000 _cell_angle_gamma 65.28497000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 48.18387096 _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 0.09245077 0.80065478 0.06385707 1 C C1 1 0.40819957 0.83075247 0.41189390 1 C C2 1 0.53567456 0.33082654 0.28357779 1 C C3 1 0.17725331 0.63456259 0.78405505 1 C C4 1 1.04877946 0.13478599 0.91181236 1 C C5 1 0.49295355 0.66495582 0.13208307 1 C C6 1 0.06080692 0.16490641 0.56332464 1 C C7 1 0.52372646 0.30050551 0.63184363 1

C-107756-3646-26

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47864000 _cell_length_b 3.98994000 _cell_length_c 8.42283000 _cell_angle_alpha 103.57354000 _cell_angle_beta 63.74847000 _cell_angle_gamma 89.99917000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 72.10388291 _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 0.96873068 0.11115177 0.97973033 1 C C1 1 -0.09498080 0.77477718 0.68881064 1 C C2 1 0.77803215 0.85795664 0.10883473 1 C C3 1 0.83639969 1.00709720 0.40291012 1 C C4 1 0.77857346 0.49151797 0.10868994 1 C C5 1 0.48763322 0.08084542 0.30204505 1 C C6 1 0.48698823 0.45909642 0.30232272 1 C C7 1 0.53733582 0.23094565 0.60115348 1 C C8 1 0.83564387 0.63225941 0.40330132 1 C C9 1 0.53568390 0.60344863 0.60232192 1 C C10 1 0.64131571 0.05199060 0.86452090 1 C C11 1 0.90800595 0.14446480 0.68691295 1

C-145335-4867-29

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43207000 _cell_length_b 4.20078000 _cell_length_c 5.98099000 _cell_angle_alpha 79.24907000 _cell_angle_beta 73.34616000 _cell_angle_gamma 89.77867000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 57.43471258 _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 0.54867176 0.30816087 0.12297738 1 C C1 1 0.54948161 -0.02468764 1.12276416 1 C C2 1 0.04871273 0.80820129 0.12285066 1 C C3 1 0.21198507 0.67770359 0.62727229 1 C C4 1 0.71202728 0.17771077 0.62723849 1 C C5 1 1.04947430 0.47529921 1.12285198 1 C C6 1 0.21277444 0.34480469 0.62719316 1 C C7 1 0.71280602 0.84484202 0.62711099 1

C-193960-2739-37

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48092000 _cell_length_b 3.68918000 _cell_length_c 4.84156000 _cell_angle_alpha 111.45774000 _cell_angle_beta 104.86510000 _cell_angle_gamma 109.65623000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 35.00643878 _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 0.98295625 0.83181269 0.98141023 1 C C1 1 0.00697912 0.17652708 0.68462323 1 C C2 1 0.02312770 0.41552315 0.47774265 1 C C3 1 0.73189169 0.70276191 0.60822789 1 C C4 1 0.70875222 0.35872452 0.90620062 1 C C5 1 0.69309092 1.11967654 0.11263628 1

C-172951-5413-50

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.20316000 _cell_length_b 4.30541000 _cell_length_c 4.55819000 _cell_angle_alpha 100.45914000 _cell_angle_beta 88.77293000 _cell_angle_gamma 59.48067000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 69.24681302 _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 0.80571122 0.03722376 0.39620992 1 C C1 1 0.90044608 0.47519941 0.84741466 1 C C2 1 -0.06836011 1.00659559 0.07393526 1 C C3 1 0.46062580 0.02558768 0.42222832 1 C C4 1 0.97883012 0.75596556 0.83361837 1 C C5 1 0.12445758 0.36187006 0.36041803 1 C C6 1 0.45260741 0.73456728 0.48533486 1 C C7 1 0.01210032 0.28658965 0.06124022 1 C C8 1 0.78810466 0.39914831 0.54794784 1 C C9 1 1.10748481 0.72343469 0.51194102 1

C-136204-3885-34

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.42703000 _cell_length_b 4.87885000 _cell_length_c 4.22957000 _cell_angle_alpha 87.61267000 _cell_angle_beta 89.97962000 _cell_angle_gamma 60.18372000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 43.40338657 _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 -0.05040605 0.43901766 0.84496811 1 C C1 1 0.36190856 1.02823443 0.25475255 1 C C2 1 0.36725900 0.52195168 0.33827460 1 C C3 1 0.01890067 0.87124157 0.27670733 1 C C4 1 0.42643477 0.46255159 0.68790482 1 C C5 1 1.01140455 0.37808627 0.19426389 1

C-13673-3188-4

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48623000 _cell_length_b 2.48661000 _cell_length_c 7.03081000 _cell_angle_alpha 89.99935000 _cell_angle_beta 89.99858000 _cell_angle_gamma 89.99535000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 43.46646668 _cell_formula_units_Z 8 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C C0 1 1.02363206 0.51251080 0.23419733 1 C C1 1 1.02357784 0.01249653 0.35901064 1 C C2 1 0.52357784 0.51249653 0.10901064 1 C C3 1 0.52363206 1.01251080 0.48419733 1 C C4 1 0.52363206 0.01251080 -0.01580267 1 C C5 1 0.52357784 0.51249653 0.60901064 1 C C6 1 0.02363206 0.51251080 0.73419733 1 C C7 1 0.02357784 1.01249653 0.85901064 1

C-145397-8330-4

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.51142000 _cell_length_b 4.69411000 _cell_length_c 7.47172000 _cell_angle_alpha 112.57933000 _cell_angle_beta 104.34321000 _cell_angle_gamma 107.29547000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 70.81028319 _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 0.36009813 0.10103986 0.71981398 1 C C1 1 0.40307156 0.76762234 0.37019068 1 C C2 1 1.11667992 0.59217450 0.91822624 1 C C3 1 0.72003496 0.38540876 0.44636114 1 C C4 1 0.48134987 0.47621785 0.77110730 1 C C5 1 0.84731904 0.28825703 0.96096735 1 C C6 1 0.72030716 0.54449127 0.30198580 1 C C7 1 0.47117673 1.01741255 0.29664214 1 C C8 1 0.42424244 0.25755670 0.07173669 1 C C9 1 0.36206460 0.94540072 0.09659210 1 C C10 1 0.65710782 -0.10131628 0.61167534 1 C C11 1 0.39659878 0.53407041 0.58520943 1

C-56510-2784-15

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.62547000 _cell_length_b 4.81655000 _cell_length_c 5.68010000 _cell_angle_alpha 89.83078000 _cell_angle_beta 87.20453000 _cell_angle_gamma 112.11598000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 91.75582390 _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 0.08917716 0.64232938 0.12695335 1 C C1 1 0.52988659 0.14172406 0.12651667 1 C C2 1 0.93427600 0.33262935 0.12696844 1 C C3 1 0.09589550 0.62934602 0.62104157 1 C C4 1 0.15432685 0.12847591 0.62156964 1 C C5 1 0.53599689 0.12855080 0.62118846 1 C C6 1 0.50073483 0.82008499 0.62154561 1 C C7 1 0.14810637 0.14149523 0.12695399 1 C C8 1 0.88200269 0.81996640 0.62135861 1 C C9 1 0.49379716 0.83359095 1.12662644 1 C C10 1 0.87512867 0.83340034 1.12670299 1 C C11 1 0.94098330 0.31946427 0.62102182 1

C-50233-3274-32

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48121000 _cell_length_b 6.01508000 _cell_length_c 8.72311000 _cell_angle_alpha 81.91184000 _cell_angle_beta 81.80666000 _cell_angle_gamma 65.61127000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C18 _cell_volume 116.87707216 _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 1.01824617 0.86536309 0.89517589 1 C C1 1 -0.46416880 0.71662931 0.14891553 1 C C2 1 0.66097457 0.08841313 0.15285739 1 C C3 1 0.75637461 0.14746782 0.85341086 1 C C4 1 0.77644442 0.44524737 0.21319706 1 C C5 1 0.34196426 0.67992491 0.61538650 1 C C6 1 0.62577874 0.42728682 0.55203488 1 C C7 1 0.81306291 0.18119719 0.66656732 1 C C8 1 0.86212834 0.53482414 0.86693663 1 C C9 1 0.46235881 0.05338453 0.62397732 1 C C10 1 0.29243114 0.64270794 0.78913284 1 C C11 1 0.10500015 0.26539077 0.92005203 1 C C12 1 0.71244065 0.82365179 0.58600752 1 C C13 1 0.18597712 0.41357964 0.45954386 1 C C14 1 0.59394974 0.75069163 0.97202321 1 C C15 1 0.88529459 0.84709553 0.18712220 1 C C16 1 0.25949647 0.41570028 0.30679989 1 C C17 1 0.04703942 0.22558631 0.10741647 1

C-107727-1562-49

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.61588000 _cell_length_b 4.82264000 _cell_length_c 5.79560000 _cell_angle_alpha 126.39086000 _cell_angle_beta 91.17698000 _cell_angle_gamma 111.29452000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 71.95076352 _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 0.44375405 -0.08759232 0.19803581 1 C C1 1 0.30295512 0.22495613 0.36470567 1 C C2 1 1.08987815 0.10309834 0.70577603 1 C C3 1 0.25236540 0.74939970 0.87604185 1 C C4 1 0.42707205 0.43379127 0.24447383 1 C C5 1 0.38589405 0.43412483 0.69381136 1 C C6 1 -0.15020221 0.91288677 0.21907512 1 C C7 1 0.39210464 1.10310839 0.90147324 1 C C8 1 0.87603002 0.74929766 0.37787886 1 C C9 1 0.83063449 0.28211961 0.89323339 1 C C10 1 0.15206278 0.58518848 0.20842943 1 C C11 1 0.81223377 0.58570864 0.88174701 1

C-113072-9570-58

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47290000 _cell_length_b 5.30984000 _cell_length_c 7.71054000 _cell_angle_alpha 98.11688000 _cell_angle_beta 80.72325000 _cell_angle_gamma 89.98859000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C16 _cell_volume 98.89234210 _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 0.22208850 0.09705698 0.42444773 1 C C1 1 0.62491177 0.76777511 0.61687575 1 C C2 1 0.33712899 0.98568842 0.19477609 1 C C3 1 0.69915606 0.95466933 0.47197247 1 C C4 1 0.32064970 0.71570496 0.23015516 1 C C5 1 0.87801833 0.33673372 0.11431205 1 C C6 1 1.07457154 0.43733797 0.71577585 1 C C7 1 0.54605460 0.32622890 0.77276326 1 C C8 1 1.06767437 0.73770082 0.72863171 1 C C9 1 0.37277672 0.46158572 0.12593830 1 C C10 1 0.51490898 0.10900637 0.83801232 1 C C11 1 -0.23331584 0.71411764 0.34006498 1 C C12 1 0.70124013 0.53063502 0.47125168 1 C C13 1 0.88392012 0.05529336 0.09974604 1 C C14 1 -0.00889833 -0.02064973 0.88389124 1 C C15 1 0.18646595 0.38190111 0.50097495 1

C-136229-8372-42

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.42685000 _cell_length_b 7.51371000 _cell_length_c 5.61155000 _cell_angle_alpha 77.74443000 _cell_angle_beta 101.07377000 _cell_angle_gamma 80.61140000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C14 _cell_volume 95.88724143 _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 0.93033295 0.19096746 0.53648751 1 C C1 1 0.06845912 0.33737662 1.02214046 1 C C2 1 0.37188103 0.28846281 0.51457578 1 C C3 1 1.50723220 0.43292072 -0.01081058 1 C C4 1 0.38053760 0.76335374 0.06922920 1 C C5 1 0.74824212 0.04326393 0.09092134 1 C C6 1 0.75925241 0.69278456 0.71844824 1 C C7 1 0.73859544 0.56855459 0.53764174 1 C C8 1 0.18977594 0.14051824 0.06782184 1 C C9 1 0.36270880 0.63841883 0.88957789 1 C C10 1 0.04758787 -0.00602066 0.58070759 1 C C11 1 0.27441660 0.47887629 0.51510655 1 C C12 1 0.84615043 0.85263948 0.09220610 1 C C13 1 0.61048299 0.89830340 0.61522352 1

C-189711-9707-27

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.46962000 _cell_length_b 3.23756000 _cell_length_c 5.16662000 _cell_angle_alpha 92.14977000 _cell_angle_beta 89.95884000 _cell_angle_gamma 112.39544000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 38.16318590 _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 0.72916357 0.45934307 0.89706592 1 C C1 1 0.36738393 0.73529750 0.89470584 1 C C2 1 0.55370894 0.11091999 0.11431064 1 C C3 1 1.04312943 1.08523497 0.52351288 1 C C4 1 0.54228693 1.08357993 0.67615154 1 C C5 1 0.05262040 0.10906143 0.26703458 1

C-141016-4064-35

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.49100000 _cell_length_b 3.59298000 _cell_length_c 4.35281000 _cell_angle_alpha 84.29693000 _cell_angle_beta 73.38239000 _cell_angle_gamma 69.70505000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 35.01351427 _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 0.62494033 0.73433292 0.31667198 1 C C1 1 0.70838147 0.36348880 0.52239490 1 C C2 1 -0.00470079 0.99310205 0.31671874 1 C C3 1 0.18501489 -0.00708237 0.94042514 1 C C4 1 0.10291328 0.36331584 0.73460377 1 C C5 1 0.81346242 0.73432705 -0.05940482 1

C-148236-3608-10

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.21740000 _cell_length_b 2.46549000 _cell_length_c 7.46828000 _cell_angle_alpha 90.08117000 _cell_angle_beta 75.33927000 _cell_angle_gamma 67.62431000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 52.68040335 _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 0.29770786 -0.05277890 0.15811838 1 C C1 1 0.14162598 0.52562094 0.88801782 1 C C2 1 0.73303159 0.72968317 0.42536698 1 C C3 1 0.04226440 0.07479850 -0.00329629 1 C C4 1 0.37445647 0.40921083 0.70604299 1 C C5 1 0.50124776 0.84644566 0.60732157 1 C C6 1 0.57684866 0.30768310 0.15443251 1 C C7 1 0.83183569 0.18082631 0.31651043 1

C-172959-1751-3

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43544000 _cell_length_b 8.83241000 _cell_length_c 6.47707000 _cell_angle_alpha 110.33589000 _cell_angle_beta 101.36773000 _cell_angle_gamma 85.71845000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C18 _cell_volume 128.07715251 _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 0.61382086 0.87844081 0.90054184 1 C C1 1 0.69012500 0.90926851 0.14139217 1 C C2 1 -0.00810843 0.83899832 0.55212225 1 C C3 1 0.04864924 0.66355766 0.49010718 1 C C4 1 0.51008908 0.08476394 0.60579341 1 C C5 1 1.09239452 0.33147837 0.82110697 1 C C6 1 0.24766365 0.84339005 0.21648259 1 C C7 1 0.11782979 0.16651280 0.23701996 1 C C8 1 1.06440078 0.87203500 0.79381815 1 C C9 1 0.66045856 0.58222573 0.02218692 1 C C10 1 0.03512401 0.16545764 0.67970796 1 C C11 1 0.56276530 0.58283515 0.46467044 1 C C12 1 1.09566267 0.33378420 0.32959406 1 C C13 1 0.43618513 0.90503199 0.47751069 1 C C14 1 0.62932496 0.08502555 0.20602896 1 C C15 1 0.59513007 0.41529551 0.38130208 1 C C16 1 0.61232273 0.41433732 -0.11114822 1 C C17 1 0.18322007 0.66339426 0.09305959 1

C-28230-7089-37

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.49107000 _cell_length_b 3.59332000 _cell_length_c 4.35115000 _cell_angle_alpha 84.30692000 _cell_angle_beta 73.37227000 _cell_angle_gamma 69.71037000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 35.00381375 _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 0.30267655 0.73311531 0.67282297 1 C C1 1 0.67378092 0.99175081 0.67267204 1 C C2 1 0.49214006 0.73300714 0.29658552 1 C C3 1 0.86324443 -0.00835736 0.29643459 1 C C4 1 0.78035320 0.36222822 0.09079668 1 C C5 1 0.38556778 0.36252972 0.87846087 1

C-57115-1468-23

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.76112000 _cell_length_b 4.20986000 _cell_length_c 4.26924000 _cell_angle_alpha 84.17865000 _cell_angle_beta 68.31341000 _cell_angle_gamma 67.99591000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 58.18424890 _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 0.27841822 0.12085320 0.00357514 1 C C1 1 0.27722254 0.66232631 0.46556747 1 C C2 1 -0.03664895 0.27302540 0.85534685 1 C C3 1 0.96223746 0.51403405 0.61759130 1 C C4 1 0.78098310 0.89304926 0.23651873 1 C C5 1 0.64755731 0.12493298 1.00781094 1 C C6 1 0.14705308 0.88935264 0.23301564 1 C C7 1 0.64614544 0.66636497 0.47008483 1

C-76034-2029-14

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47606000 _cell_length_b 4.79197000 _cell_length_c 4.86347000 _cell_angle_alpha 67.94939000 _cell_angle_beta 59.37494000 _cell_angle_gamma 89.96346000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 44.69120827 _cell_formula_units_Z 8 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C C0 1 1.07623052 0.67205419 0.39358725 1 C C1 1 0.18949714 0.16008448 0.78043258 1 C C2 1 0.81918526 0.16046607 0.15042469 1 C C3 1 0.44635220 0.67252867 0.02381290 1 C C4 1 0.36872259 0.51711140 0.60110725 1 C C5 1 0.11202948 1.00603828 0.35777125 1 C C6 1 0.74255564 0.00562055 0.72736834 1 C C7 1 -0.00081453 0.51749715 0.97115934 1

C-73659-6673-41

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.45402000 _cell_length_b 5.73053000 _cell_length_c 5.97843000 _cell_angle_alpha 82.13257000 _cell_angle_beta 71.85513000 _cell_angle_gamma 64.70340000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 72.23106714 _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 0.00461260 0.94137578 0.30450656 1 C C1 1 0.94870858 0.38014215 0.34251034 1 C C2 1 0.99689823 0.56243398 0.11049915 1 C C3 1 0.36556640 0.10187645 0.24269514 1 C C4 1 1.22828159 -0.05667565 0.91763949 1 C C5 1 0.41147809 0.38210746 0.87766573 1 C C6 1 0.37676804 0.88976463 0.66884316 1 C C7 1 0.54786843 0.10316923 -0.02075438 1 C C8 1 -0.03848548 0.88875901 0.55377267 1 C C9 1 0.32591391 0.73271238 0.11108920 1 C C10 1 0.28488121 0.40601814 0.49097235 1 C C11 1 0.02777480 0.40720572 0.72734098 1

C-157687-9066-12

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47714000 _cell_length_b 4.14377000 _cell_length_c 6.07765000 _cell_angle_alpha 94.48227000 _cell_angle_beta 101.72177000 _cell_angle_gamma 90.00576000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 60.88926286 _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 0.35346287 0.37844583 0.18682343 1 C C1 1 0.46991827 0.54228102 0.42732911 1 C C2 1 0.96906839 0.76256019 0.42572333 1 C C3 1 -0.31239011 0.32218647 0.84938683 1 C C4 1 0.31296359 0.02183581 0.10748970 1 C C5 1 0.54932999 0.28074501 0.58627717 1 C C6 1 0.84614331 0.85179171 0.17294183 1 C C7 1 0.79832168 0.51080676 0.07714203 1 C C8 1 0.04914428 0.06247387 0.58613524 1 C C9 1 0.19191185 0.11150183 0.85830653 1

C-130528-4330-41

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48072000 _cell_length_b 3.74321000 _cell_length_c 3.84484000 _cell_angle_alpha 90.06571000 _cell_angle_beta 89.91701000 _cell_angle_gamma 89.95698000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 35.70255920 _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 0.21465470 0.82718981 0.73090726 1 C C1 1 0.71485148 0.32294577 0.43567974 1 C C2 1 0.71468127 0.32333199 1.02590230 1 C C3 1 0.21440079 0.56095228 0.02617406 1 C C4 1 0.71457935 0.05658281 0.73061368 1 C C5 1 0.21457121 0.56046575 0.43595776 1

C-56483-6668-9

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.47043000 _cell_length_b 3.56174000 _cell_length_c 6.93547000 _cell_angle_alpha 99.31639000 _cell_angle_beta 102.64642000 _cell_angle_gamma 106.38836000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 77.92526138 _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 0.45953615 -0.03366724 0.55653600 1 C C1 1 0.84571636 0.93276164 0.23848164 1 C C2 1 0.49456050 0.17075229 0.12291253 1 C C3 1 0.38622326 0.57857120 0.41597537 1 C C4 1 0.05212680 0.57380532 0.75193856 1 C C5 1 -0.09720245 0.56263660 -0.07235511 1 C C6 1 1.08278324 0.87529658 0.09604057 1 C C7 1 0.37618279 0.91820563 0.75274662 1 C C8 1 0.56913480 0.55762620 0.26357013 1 C C9 1 0.10993009 0.20132543 0.44069761 1 C C10 1 0.57846201 0.21812841 0.92722909 1 C C11 1 0.87212944 0.25979906 0.58347429 1

C-113060-2504-42

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.22437000 _cell_length_b 3.45356000 _cell_length_c 6.42532000 _cell_angle_alpha 86.28668000 _cell_angle_beta 105.76493000 _cell_angle_gamma 102.21912000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 88.16727581 _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 0.31252073 0.12659729 0.46137831 1 C C1 1 0.14421154 0.96160331 0.79458495 1 C C2 1 0.81248964 0.62656584 0.46136503 1 C C3 1 0.86785318 0.68243716 0.68330154 1 C C4 1 0.03363426 0.84958593 0.35022430 1 C C5 1 0.69852902 0.51758668 1.01644426 1 C C6 1 0.53363738 0.34950414 0.35024727 1 C C7 1 0.47664535 0.29507915 0.12800822 1 C C8 1 0.64416147 0.46156305 0.79458222 1 C C9 1 0.36783572 0.18242358 0.68328221 1 C C10 1 0.19858405 1.01759437 1.01643299 1 C C11 1 0.97662657 0.79509719 0.12799501 1

C-106859-2905-58

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47842000 _cell_length_b 4.28967000 _cell_length_c 6.78213000 _cell_angle_alpha 114.95416000 _cell_angle_beta 89.99318000 _cell_angle_gamma 90.00298000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 65.37360909 _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 0.72971337 0.27960845 0.73695416 1 C C1 1 0.22983108 0.94426686 0.98428051 1 C C2 1 0.72963259 0.44427629 0.98433906 1 C C3 1 0.72971452 0.00088850 0.31866972 1 C C4 1 0.22964769 0.33331493 0.06782270 1 C C5 1 0.72971784 0.72369707 0.40267500 1 C C6 1 0.72990817 0.89078242 0.65349667 1 C C7 1 0.72978761 0.83331698 0.06777791 1 C C8 1 0.22970871 0.50087545 0.31869413 1 C C9 1 0.22993391 0.77959803 0.73689364 1 C C10 1 0.22973985 0.39079034 0.65355187 1 C C11 1 0.22969577 0.22369217 0.40271053 1

C-130561-7361-3

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.39052000 _cell_length_b 2.46339000 _cell_length_c 5.28328000 _cell_angle_alpha 90.04643000 _cell_angle_beta 93.41873000 _cell_angle_gamma 111.02161000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 41.10503816 _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 -0.03065817 0.89999286 0.25359132 1 C C1 1 0.78166230 0.30657524 0.12793079 1 C C2 1 1.14160861 0.48564528 0.93134359 1 C C3 1 0.32928332 0.07839948 0.05705888 1 C C4 1 0.03797285 0.93827502 0.52945972 1 C C5 1 0.07368199 0.45561122 0.65548899 1

C-92120-3753-32

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47515000 _cell_length_b 3.67943000 _cell_length_c 4.83395000 _cell_angle_alpha 122.00476000 _cell_angle_beta 75.73888000 _cell_angle_gamma 109.40114000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 35.07598656 _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 -0.02312477 0.33566779 0.07251284 1 C C1 1 0.20216706 0.57469869 0.86521758 1 C C2 1 0.65807391 0.98936420 0.36966989 1 C C3 1 0.46023352 0.51676434 0.29378019 1 C C4 1 0.78100227 0.86274762 -0.00349483 1 C C5 1 0.23679481 0.27751366 0.50090784 1

C-145323-1843-4

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.78742000 _cell_length_b 3.39937000 _cell_length_c 3.39753000 _cell_angle_alpha 86.12590000 _cell_angle_beta 77.36680000 _cell_angle_gamma 57.34542000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 45.33984164 _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 0.28115341 0.14396970 0.93358216 1 C C1 1 0.49075894 0.31666728 0.07160935 1 C C2 1 0.72649386 0.88997621 0.26135586 1 C C3 1 0.93662440 0.54402804 0.87815987 1 C C4 1 0.27728157 0.79020476 0.29217686 1 C C5 1 -0.06087442 -0.10243903 0.52287477 1 C C6 1 0.72611128 0.37124558 0.74349739 1 C C7 1 0.49131576 0.79711457 0.55140073 1

C-90798-810-27

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.44645000 _cell_length_b 6.23254000 _cell_length_c 5.96397000 _cell_angle_alpha 115.25424000 _cell_angle_beta 105.78823000 _cell_angle_gamma 93.73201000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 77.40830701 _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 1.22751797 0.76670127 0.87761957 1 C C1 1 0.37419799 0.54463182 0.22853339 1 C C2 1 -0.01418244 -0.01002656 0.29577035 1 C C3 1 0.12654031 0.76787860 0.64718355 1 C C4 1 0.59699673 -0.00954136 0.45088074 1 C C5 1 0.76336974 0.54446120 0.07367717 1 C C6 1 0.93912915 0.21656623 0.26865962 1 C C7 1 0.43058483 0.31855241 0.25660746 1 C C8 1 0.48397584 0.31829770 0.81925999 1 C C9 1 -0.12645596 0.21654307 0.70495174 1 C C10 1 0.54646975 0.76787087 0.50284530 1 C C11 1 0.80846250 0.76685874 1.02155773 1

C-41314-763-48

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.42670000 _cell_length_b 4.87509000 _cell_length_c 4.22636000 _cell_angle_alpha 88.71382000 _cell_angle_beta 89.97357000 _cell_angle_gamma 60.15782000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 43.35525691 _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 1.02375592 0.18628406 0.28267634 1 C C1 1 0.60857527 0.10142856 0.78811580 1 C C2 1 -0.03755585 0.24745753 0.93442473 1 C C3 1 0.54834047 0.16173108 0.43938841 1 C C4 1 -0.04312052 0.75294011 0.84969275 1 C C5 1 0.61363490 0.59632807 0.87426556 1

C-193922-5339-44

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.35818000 _cell_length_b 3.30457000 _cell_length_c 7.56597000 _cell_angle_alpha 91.06666000 _cell_angle_beta 76.99926000 _cell_angle_gamma 94.09727000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C14 _cell_volume 81.60058987 _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 0.88504524 0.96913556 0.34402035 1 C C1 1 0.60156533 0.90825103 0.74360098 1 C C2 1 0.88884943 0.77870742 0.03095312 1 C C3 1 0.65110406 0.05480548 0.93338536 1 C C4 1 0.39127592 0.46977002 0.33415259 1 C C5 1 0.92937863 0.63755558 0.63560479 1 C C6 1 0.22481351 0.14185627 0.03067969 1 C C7 1 0.79102771 0.63405320 0.22478547 1 C C8 1 0.49920057 0.14054807 0.45357640 1 C C9 1 0.24791475 0.55113282 0.73928673 1 C C10 1 0.16009103 0.80136281 0.45354221 1 C C11 1 0.10342353 1.30279080 0.22418405 1 C C12 1 0.57326585 0.28141103 0.63550781 1 C C13 1 0.01327876 0.40734581 0.92148774 1

C-157701-8688-1

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48732000 _cell_length_b 3.60392000 _cell_length_c 7.31147000 _cell_angle_alpha 89.56967000 _cell_angle_beta 99.74808000 _cell_angle_gamma 69.77962000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 60.45882407 _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 0.09563037 -0.10063120 0.74851806 1 C C1 1 0.73882344 0.28649488 0.42619038 1 C C2 1 0.46835707 0.68796024 0.28885602 1 C C3 1 0.83918839 0.29532548 0.63085650 1 C C4 1 -0.09484292 0.51846289 0.99145828 1 C C5 1 0.27362338 0.12711765 0.33467860 1 C C6 1 0.00303955 0.52837333 0.19706167 1 C C7 1 0.64982325 0.91345043 0.87373807 1 C C8 1 0.28321755 0.48224484 0.70588713 1 C C9 1 0.46292522 0.32944356 0.91719119 1

C-184060-4400-29

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47350000 _cell_length_b 3.71874000 _cell_length_c 4.24537000 _cell_angle_alpha 64.10079000 _cell_angle_beta 89.89351000 _cell_angle_gamma 89.77362000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 35.12787292 _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 0.58782430 0.52032319 1.01468568 1 C C1 1 0.58785322 0.67726591 0.29273059 1 C C2 1 0.58799541 0.08538557 0.29252044 1 C C3 1 0.08781915 0.63147747 0.79340391 1 C C4 1 1.08772250 1.06610804 0.51547417 1 C C5 1 0.08801162 0.47410902 0.51560290 1

C-34663-3579-13

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.50003000 _cell_length_b 5.44542000 _cell_length_c 5.72910000 _cell_angle_alpha 44.71952000 _cell_angle_beta 64.11974000 _cell_angle_gamma 62.65984000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 47.98638359 _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 0.70497010 0.05771236 0.79346081 1 C C1 1 0.21370759 0.48481226 0.85790036 1 C C2 1 0.65926696 0.97330437 0.42395117 1 C C3 1 0.73961280 0.27434447 1.04220220 1 C C4 1 1.07934611 0.97859866 -0.00186288 1 C C5 1 0.03451124 0.89401312 0.62854382 1 C C6 1 0.52535899 0.46696657 0.56386950 1 C C7 1 0.99878630 0.67746558 0.37966262 1

C-141022-7340-30

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.71586000 _cell_length_b 3.71307000 _cell_length_c 7.55532000 _cell_angle_alpha 100.41012000 _cell_angle_beta 101.97906000 _cell_angle_gamma 102.11151000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C14 _cell_volume 96.92386080 _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 0.20454762 1.06005312 0.65271096 1 C C1 1 1.01735789 0.05584445 0.46009002 1 C C2 1 0.13660728 0.71247057 0.23714219 1 C C3 1 0.75549432 0.50943859 0.65288601 1 C C4 1 0.62756466 0.43048994 0.94702766 1 C C5 1 0.52886151 0.33235917 0.74965748 1 C C6 1 0.12762856 0.93180754 -0.05286309 1 C C7 1 0.02856336 0.83287675 0.74972364 1 C C8 1 0.40487463 0.44397375 0.23543387 1 C C9 1 0.39945597 0.25681077 0.04416547 1 C C10 1 0.82723976 0.63520258 0.34855126 1 C C11 1 0.94997846 0.70550850 0.04393184 1 C C12 1 0.32543536 0.13365990 0.34834045 1 C C13 1 0.74909532 0.32413317 0.46161303 1

C-177248-5809-16

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.46507000 _cell_length_b 3.36581000 _cell_length_c 6.40660000 _cell_angle_alpha 60.68749000 _cell_angle_beta 84.75125000 _cell_angle_gamma 101.04065000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 44.41320579 _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 0.93994328 0.11757562 0.01023519 1 C C1 1 0.46599002 0.56174365 0.42957192 1 C C2 1 0.41805024 0.84597399 0.01033669 1 C C3 1 0.34580369 0.37562928 0.25012491 1 C C4 1 0.88587504 0.40178352 0.59051799 1 C C5 1 1.01147347 0.58816972 0.77011845 1 C C6 1 0.58485201 0.85628539 0.77042494 1 C C7 1 0.77213775 0.10762903 0.24979811 1

C-177276-5156-6

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48313000 _cell_length_b 2.53992000 _cell_length_c 7.44449000 _cell_angle_alpha 99.07021000 _cell_angle_beta 89.99483000 _cell_angle_gamma 90.01013000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 46.36494418 _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 0.51216447 0.89882642 0.61709055 1 C C1 1 0.51189544 0.56268824 0.97385022 1 C C2 1 1.01210787 0.28630159 0.38424975 1 C C3 1 1.01209800 -0.04618229 0.73563788 1 C C4 1 0.51167300 1.11750858 0.09582571 1 C C5 1 0.01198083 0.50805243 0.85482915 1 C C6 1 0.01165072 0.17450049 0.20601917 1 C C7 1 0.51215236 0.34334434 0.49453687 1

C-40089-3949-25

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43853000 _cell_length_b 2.55231000 _cell_length_c 7.30236000 _cell_angle_alpha 119.38320000 _cell_angle_beta 90.97232000 _cell_angle_gamma 89.12253000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 39.59540005 _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 0.40421230 -0.03548274 0.83255309 1 C C1 1 0.41233063 0.31011407 0.05396933 1 C C2 1 0.90096511 0.79618770 0.72483832 1 C C3 1 0.90298540 0.46077818 0.49494994 1 C C4 1 0.91558094 0.47913729 0.16168254 1 C C5 1 0.91211253 0.81620899 0.39154458 1

C-193960-2739-4

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48173000 _cell_length_b 4.21906000 _cell_length_c 3.68786000 _cell_angle_alpha 75.01482000 _cell_angle_beta 70.35961000 _cell_angle_gamma 90.01655000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 34.96896914 _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 0.23149384 0.07514980 0.07279667 1 C C1 1 -0.02375338 0.50399927 0.58576095 1 C C2 1 0.77966673 0.58009624 0.98251021 1 C C3 1 0.45538392 0.28169145 0.62663801 1 C C4 1 1.20105112 0.71054095 0.13964331 1 C C5 1 0.65306507 0.20569890 0.22957926 1

C-96709-3568-39

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.06924000 _cell_length_b 5.11018000 _cell_length_c 5.97296000 _cell_angle_alpha 57.18923000 _cell_angle_beta 74.53503000 _cell_angle_gamma 67.53684000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 72.54781176 _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 1.08855360 0.78138612 0.38355776 1 C C1 1 0.43075080 0.43838813 0.77531253 1 C C2 1 0.03156420 0.82524695 0.99581201 1 C C3 1 0.37489037 0.48301401 0.38699069 1 C C4 1 0.90569972 0.95459575 0.73964667 1 C C5 1 0.59720140 0.27419530 0.62683305 1 C C6 1 0.86441514 0.98931588 0.14437209 1 C C7 1 0.55646076 0.30885353 0.03152109 1 C C8 1 0.10874330 0.75421674 0.62715171 1 C C9 1 0.35403820 0.50968761 1.14373660 1

C-149296-6807-35

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48325000 _cell_length_b 8.02292000 _cell_length_c 6.41138000 _cell_angle_alpha 57.32610000 _cell_angle_beta 79.55131000 _cell_angle_gamma 86.10880000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C18 _cell_volume 105.66784733 _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 0.18664828 0.19392155 0.58617170 1 C C1 1 1.01430792 0.86992696 0.97060451 1 C C2 1 -0.10482991 0.83313783 0.45165703 1 C C3 1 1.07222206 0.26535240 0.75877815 1 C C4 1 0.98210162 0.61270810 0.64927199 1 C C5 1 0.48635302 -0.05638437 1.03465470 1 C C6 1 0.71021377 0.49745391 0.38275542 1 C C7 1 0.76631653 0.96182917 0.55830035 1 C C8 1 0.84773307 0.16982425 0.29457209 1 C C9 1 0.18945747 0.97491681 0.68541682 1 C C10 1 0.40335717 0.59759680 -0.00278185 1 C C11 1 0.86875030 0.63912112 0.09460086 1 C C12 1 0.74115641 0.28402942 0.42660627 1 C C13 1 0.43515647 0.91174724 0.29118003 1 C C14 1 0.51160575 0.18092735 0.91617564 1 C C15 1 0.41263833 0.14210704 0.18228612 1 C C16 1 0.12271513 0.48750258 0.53574317 1 C C17 1 0.43741261 0.57951844 0.79981271 1

C-177233-8452-58

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.23448000 _cell_length_b 3.27537000 _cell_length_c 4.86450000 _cell_angle_alpha 108.88177000 _cell_angle_beta 66.76726000 _cell_angle_gamma 125.15001000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 50.27184419 _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 0.17908123 0.73783675 -0.01163972 1 C C1 1 0.91569477 0.33055349 0.44593634 1 C C2 1 0.65987537 0.94119216 0.24773585 1 C C3 1 0.35981591 0.52964849 0.73656538 1 C C4 1 0.75769122 0.63557833 0.70396242 1 C C5 1 0.83915611 0.73042934 0.99617251 1 C C6 1 0.26210779 0.83565335 0.28031510 1 C C7 1 1.10417000 0.14080269 0.53843382 1

C-134171-9685-44

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.35419000 _cell_length_b 4.61074000 _cell_length_c 5.96520000 _cell_angle_alpha 117.10383000 _cell_angle_beta 135.44387000 _cell_angle_gamma 73.04631000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 57.53707074 _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 -0.08136827 1.06128965 0.22292850 1 C C1 1 0.91768631 0.72810044 0.55663898 1 C C2 1 0.41814888 0.22810293 1.05625820 1 C C3 1 0.41767562 0.22811332 0.55663687 1 C C4 1 0.91818923 0.72810930 0.05627443 1 C C5 1 0.41860873 0.56127680 0.22291641 1 C C6 1 0.91892305 0.06130689 0.72260356 1 C C7 1 0.41893686 0.56132047 0.72261625 1

C-141051-6029-30

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.44302000 _cell_length_b 4.54009000 _cell_length_c 5.41670000 _cell_angle_alpha 77.00573000 _cell_angle_beta 89.99742000 _cell_angle_gamma 89.94810000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 58.54098715 _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 0.54485121 0.68952435 0.74724379 1 C C1 1 0.54522878 0.05553648 0.75943494 1 C C2 1 0.04464368 0.50805843 0.17164249 1 C C3 1 0.04489661 0.59593423 0.61024601 1 C C4 1 0.04514528 0.22756019 0.35629641 1 C C5 1 0.54527311 0.12604207 0.01994541 1 C C6 1 0.54472266 0.48210114 1.00849131 1 C C7 1 0.04492350 0.71838152 0.33004016 1 C C8 1 1.04535327 0.02118475 0.19277238 1 C C9 1 0.04515470 0.22399303 0.62397719 1

C-177270-1673-52

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.28677000 _cell_length_b 3.28767000 _cell_length_c 4.94587000 _cell_angle_alpha 112.14005000 _cell_angle_beta 112.14203000 _cell_angle_gamma 81.82111000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 45.85271046 _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 0.19372158 0.75876538 0.43336555 1 C C1 1 0.83306966 0.11910711 0.93309787 1 C C2 1 0.19361562 0.47979235 0.61331951 1 C C3 1 0.83286267 0.11918153 0.43312263 1 C C4 1 0.19399968 0.75877795 0.93341461 1 C C5 1 0.19379285 0.47977677 0.11331088 1 C C6 1 0.55385656 0.11891013 0.61300042 1 C C7 1 0.55411067 0.11894357 1.11303005 1

C-130526-2423-34

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.51594000 _cell_length_b 3.51879000 _cell_length_c 4.83753000 _cell_angle_alpha 43.30761000 _cell_angle_beta 68.63833000 _cell_angle_gamma 59.96109000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 35.53767411 _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 0.01842437 0.49178988 0.33004799 1 C C1 1 1.01843003 0.85443036 0.66334612 1 C C2 1 0.32267788 0.52099402 -0.00323142 1 C C3 1 0.55441501 0.91977860 0.82987639 1 C C4 1 0.24990439 0.55750275 0.49658222 1 C C5 1 0.55428782 0.89072058 0.16306579 1

C-136263-7925-40

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.56806000 _cell_length_b 3.83082000 _cell_length_c 5.98470000 _cell_angle_alpha 78.58714000 _cell_angle_beta 70.19618000 _cell_angle_gamma 98.32346000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 73.42620088 _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 0.31606245 0.89349736 0.46176565 1 C C1 1 0.99806816 0.57746724 0.57416190 1 C C2 1 0.78527700 0.36656907 0.81590294 1 C C3 1 0.27614130 0.85635688 1.05839434 1 C C4 1 0.83281678 0.41060210 0.42525043 1 C C5 1 0.96007189 0.53807178 0.17070877 1 C C6 1 0.44198344 0.02258824 0.20730989 1 C C7 1 0.51856342 0.09515978 0.57371621 1 C C8 1 0.48813515 0.06900365 0.81680032 1 C C9 1 0.75700772 0.33672229 0.05893864 1

C-92138-4782-24

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.68968000 _cell_length_b 2.48097000 _cell_length_c 4.84113000 _cell_angle_alpha 75.16054000 _cell_angle_beta 57.38196000 _cell_angle_gamma 70.32125000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 34.99046858 _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 0.69828852 -0.01038683 0.79970017 1 C C1 1 0.64243760 0.73029993 0.37118504 1 C C2 1 -0.06277204 0.76877177 1.00625954 1 C C3 1 0.35476809 0.30867898 0.50221030 1 C C4 1 0.22510499 0.19028174 0.87520636 1 C C5 1 0.88121063 0.50919930 0.57746109 1

C-145366-5636-22

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.33061000 _cell_length_b 3.99620000 _cell_length_c 8.78744000 _cell_angle_alpha 101.14864000 _cell_angle_beta 103.70511000 _cell_angle_gamma 104.27346000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C16 _cell_volume 106.11109930 _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 0.32335503 0.83337572 0.15731704 1 C C1 1 0.64226844 0.74302994 0.93721706 1 C C2 1 -0.00647929 0.57290140 0.61623885 1 C C3 1 0.51645894 1.04186343 0.44305193 1 C C4 1 -0.05232289 0.45084158 0.31361754 1 C C5 1 0.35570345 0.21534464 0.02175355 1 C C6 1 0.50951767 0.07674153 0.60600134 1 C C7 1 0.71620520 0.16287200 0.16168560 1 C C8 1 0.49124112 1.05380791 0.87028341 1 C C9 1 0.81737815 0.37881360 0.70779581 1 C C10 1 0.99594350 -0.00159386 0.07710233 1 C C11 1 -0.16334946 0.36725777 0.44851104 1 C C12 1 0.26993542 0.75248488 0.30986565 1 C C13 1 0.82814517 0.43887346 0.87615639 1 C C14 1 0.27883404 0.90388267 0.69107938 1 C C15 1 0.28883071 0.55479013 0.00265618 1

C-170350-1491-47

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48799000 _cell_length_b 2.48748000 _cell_length_c 6.57602000 _cell_angle_alpha 100.91713000 _cell_angle_beta 67.76132000 _cell_angle_gamma 120.04839000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 32.60772729 _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 0.27675384 0.75028420 0.55037794 1 C C1 1 1.02620811 0.75021252 0.80060776 1 C C2 1 0.27657269 0.08382498 0.21735855 1 C C3 1 0.27602419 0.41700252 0.88419674 1 C C4 1 1.02602985 0.41703783 0.13439135 1 C C5 1 0.02654242 0.08353705 0.46728066 1

C-56520-4842-14

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.45415000 _cell_length_b 4.18098000 _cell_length_c 7.72785000 _cell_angle_alpha 85.11369000 _cell_angle_beta 69.53137000 _cell_angle_gamma 90.01616000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 73.97886390 _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 0.67146679 0.58561474 0.59381127 1 C C1 1 1.07163512 0.81677556 0.22861033 1 C C2 1 0.81742722 0.17825272 0.91317606 1 C C3 1 0.22320064 0.40817308 0.54618891 1 C C4 1 0.14745748 0.05694761 0.61508270 1 C C5 1 0.31904651 0.34327112 0.91174175 1 C C6 1 0.43303435 0.66977211 0.81192876 1 C C7 1 0.92990312 0.87855533 0.81474427 1 C C8 1 0.46135885 0.32534246 0.32892205 1 C C9 1 0.96485661 0.11704679 0.32563901 1 C C10 1 0.74606121 0.93703977 0.52545874 1 C C11 1 0.56960660 0.65180621 0.23044186 1

C-47623-476-62

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.69374000 _cell_length_b 4.13908000 _cell_length_c 4.66632000 _cell_angle_alpha 80.02250000 _cell_angle_beta 60.24948000 _cell_angle_gamma 73.11280000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 59.23133739 _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 0.67607360 0.02551597 0.78753437 1 C C1 1 0.22509807 0.47605389 0.23781416 1 C C2 1 0.51462206 0.18508450 0.07880112 1 C C3 1 0.22958257 0.47277005 0.55114692 1 C C4 1 0.70202900 0.99912592 0.26628164 1 C C5 1 -0.00699065 0.70990924 0.10510340 1 C C6 1 0.98750120 0.71424887 0.79224119 1 C C7 1 0.54106264 0.16125205 0.55647412 1

C-92140-8673-33

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.42606000 _cell_length_b 4.22038000 _cell_length_c 4.22401000 _cell_angle_alpha 91.37219000 _cell_angle_beta 89.98709000 _cell_angle_gamma 89.92032000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 43.23674951 _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 -0.02580211 0.58735590 0.31321777 1 C C1 1 0.47360790 0.15897578 0.74508398 1 C C2 1 0.97349720 0.18097415 0.90171609 1 C C3 1 0.47386066 0.09318241 0.39720467 1 C C4 1 0.47407602 0.74385177 0.33926478 1 C C5 1 0.97382023 0.23875289 0.25075290 1

C-41276-8743-35

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47994000 _cell_length_b 3.68959000 _cell_length_c 4.21909000 _cell_angle_alpha 104.90194000 _cell_angle_beta 90.00187000 _cell_angle_gamma 109.72363000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 34.95712913 _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 0.99693310 0.57831054 0.38139291 1 C C1 1 0.73713466 1.06370123 0.80985870 1 C C2 1 0.31534325 0.21993625 0.67876725 1 C C3 1 0.51698482 0.61792406 0.60321320 1 C C4 1 0.77474098 0.13288583 0.17489980 1 C C5 1 0.19598299 0.97567468 0.30560984 1

C-56493-1674-17

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.34952000 _cell_length_b 3.59276000 _cell_length_c 4.20825000 _cell_angle_alpha 92.67813000 _cell_angle_beta 101.51639000 _cell_angle_gamma 111.94701000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 59.23259103 _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 0.63972630 0.66126626 0.76515472 1 C C1 1 0.31540420 0.66770707 -0.23773420 1 C C2 1 0.69250755 0.42267657 0.51716615 1 C C3 1 0.93046745 0.89850877 0.99332750 1 C C4 1 1.07590855 0.19265073 0.28386259 1 C C5 1 0.40326671 0.19310566 0.28430021 1 C C6 1 0.25791270 -0.10048833 0.99358827 1 C C7 1 0.01748083 0.41872438 0.51905888 1

C-130526-2423-41

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48684000 _cell_length_b 3.95462000 _cell_length_c 6.25460000 _cell_angle_alpha 113.18509000 _cell_angle_beta 90.00682000 _cell_angle_gamma 90.02497000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 56.54314565 _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 0.27083810 0.17190923 0.35100445 1 C C1 1 0.77104421 0.34813149 0.08318689 1 C C2 1 0.77062555 0.63890630 0.32840565 1 C C3 1 0.27125146 0.72459786 0.88831611 1 C C4 1 0.27070574 0.57106176 0.44260451 1 C C5 1 0.77083913 0.03790958 0.41976230 1 C C6 1 0.27119367 0.86197499 0.68772952 1 C C7 1 -0.22868273 0.48486436 0.88242126 1 C C8 1 0.27100388 0.11480654 0.08917789 1 C C9 1 0.77128910 0.09516440 0.68172883 1

C-126147-4024-4

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.95113000 _cell_length_b 2.42773000 _cell_length_c 6.41858000 _cell_angle_alpha 100.86249000 _cell_angle_beta 82.48177000 _cell_angle_gamma 101.17566000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 44.09305949 _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 0.89559472 0.88793425 0.93366644 1 C C1 1 0.89551367 0.22198014 0.60074238 1 C C2 1 -0.10490746 0.33292225 0.82319067 1 C C3 1 0.89571901 0.66674373 0.48930328 1 C C4 1 0.89533336 0.99995599 0.15603671 1 C C5 1 0.89584970 0.55515184 0.26684912 1

C-106893-7976-22

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.44746000 _cell_length_b 3.44872000 _cell_length_c 6.52507000 _cell_angle_alpha 99.86287000 _cell_angle_beta 80.15898000 _cell_angle_gamma 93.14168000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 75.28141640 _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 0.54058631 0.19073038 0.89218381 1 C C1 1 0.41596283 0.29152403 0.35422440 1 C C2 1 0.93747702 0.81180057 0.35413948 1 C C3 1 0.84019211 0.38898560 0.02368404 1 C C4 1 0.20757515 1.02084791 0.22805897 1 C C5 1 0.16381366 0.06535885 1.01707784 1 C C6 1 0.69760246 0.53060208 0.25500084 1 C C7 1 0.41576359 0.48103881 0.75840100 1 C C8 1 1.28237109 0.24392244 0.56823512 1 C C9 1 -0.01566395 0.94675579 0.56826416 1 C C10 1 0.03764134 0.68824877 0.89222390 1 C C11 1 0.74718539 0.81246806 0.75836563 1

C-41300-4225-31

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.88225000 _cell_length_b 4.83117000 _cell_length_c 3.63849000 _cell_angle_alpha 77.64770000 _cell_angle_beta 106.13195000 _cell_angle_gamma 72.50959000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 43.90555770 _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 0.61144109 0.31689305 0.56781246 1 C C1 1 0.29865493 0.62557924 0.41072192 1 C C2 1 1.10497071 0.81700874 0.62561472 1 C C3 1 0.10397360 0.81648877 1.00578582 1 C C4 1 0.80528984 0.12520246 0.35310972 1 C C5 1 0.80553332 0.12587854 -0.02750944 1

C-40116-9251-35

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.45979000 _cell_length_b 3.17883000 _cell_length_c 9.97785000 _cell_angle_alpha 109.18030000 _cell_angle_beta 97.10015000 _cell_angle_gamma 67.15082000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 67.90541918 _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 0.78256688 0.17705486 0.49656392 1 C C1 1 0.28215116 0.10182707 0.42047263 1 C C2 1 0.60210701 0.10981237 0.06986075 1 C C3 1 0.28470055 0.53771772 0.86279033 1 C C4 1 0.78225853 0.32186867 0.64175993 1 C C5 1 0.28147060 0.95904638 0.27668399 1 C C6 1 0.28312508 0.39672272 0.71858188 1 C C7 1 0.78217928 0.87453709 0.19392103 1 C C8 1 0.78452157 0.62145918 0.94592363 1 C C9 1 -0.03674076 0.38637133 0.07019990 1

C-53812-2634-35

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.17732000 _cell_length_b 3.29731000 _cell_length_c 4.82582000 _cell_angle_alpha 99.19695000 _cell_angle_beta 74.06833000 _cell_angle_gamma 68.76414000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 43.37806987 _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 0.97003143 1.12929792 0.93967979 1 C C1 1 0.18230624 0.91729657 0.13439988 1 C C2 1 0.58622314 0.51200297 0.94028665 1 C C3 1 0.23869370 -0.14125433 0.63619666 1 C C4 1 0.02723472 0.07125952 0.44129828 1 C C5 1 0.62387457 0.47701936 0.63546174 1

C-113072-9570-64

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48488000 _cell_length_b 3.82536000 _cell_length_c 5.96716000 _cell_angle_alpha 111.50366000 _cell_angle_beta 77.98361000 _cell_angle_gamma 71.05797000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 46.33715090 _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 0.26332478 0.96160217 0.76944395 1 C C1 1 0.40648654 0.61576354 0.82738495 1 C C2 1 0.87986191 0.89200457 0.60460136 1 C C3 1 -0.05138486 0.31283800 0.04827093 1 C C4 1 0.21649743 0.37995785 0.44198860 1 C C5 1 0.45311357 0.19731383 0.15486880 1 C C6 1 0.72076875 0.26436224 0.54877089 1 C C7 1 0.79009058 0.68492021 0.99221581 1

C-76054-3397-8

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.45837000 _cell_length_b 6.19050000 _cell_length_c 8.20377000 _cell_angle_alpha 100.85562000 _cell_angle_beta 89.98328000 _cell_angle_gamma 78.56458000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C16 _cell_volume 120.08927287 _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 0.92493376 0.83948408 0.80120674 1 C C1 1 0.15572561 0.37725370 0.66725379 1 C C2 1 0.27390581 0.14585401 0.52862305 1 C C3 1 0.48232476 0.72313514 0.73437265 1 C C4 1 0.79899164 1.08877816 0.78967291 1 C C5 1 0.72118955 0.24427249 0.30509116 1 C C6 1 0.21472593 0.25084093 0.04847626 1 C C7 1 1.45399316 0.78559776 0.06137171 1 C C8 1 0.18541306 0.31656698 0.23486321 1 C C9 1 0.93501085 0.82532831 0.98775034 1 C C10 1 0.51687016 0.65567042 0.18752006 1 C C11 1 0.59458036 0.50050539 0.68424586 1 C C12 1 0.27109944 0.14704580 0.70721259 1 C C13 1 -0.26397903 0.20658800 -0.03203515 1 C C14 1 0.77340621 0.14684086 0.43736262 1 C C15 1 1.06227153 0.56188266 0.22329881 1

C-141065-1801-2

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.51179000 _cell_length_b 4.17132000 _cell_length_c 5.62851000 _cell_angle_alpha 89.95913000 _cell_angle_beta 90.06182000 _cell_angle_gamma 90.00408000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 58.97255071 _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 0.90191388 0.97895476 0.08764181 1 C C1 1 0.40000197 0.60630931 0.71581270 1 C C2 1 0.39979283 0.98025762 0.71525309 1 C C3 1 0.40196972 0.47570272 0.21711091 1 C C4 1 0.90007427 0.10989978 0.83368394 1 C C5 1 -0.09804365 0.60752794 0.08787257 1 C C6 1 0.39947384 0.63279449 0.45020974 1 C C7 1 0.40193988 0.11020914 0.21696184 1 C C8 1 0.39917317 0.95060783 0.44983388 1 C C9 1 0.90030609 0.47716421 0.83412993 1

C-126177-4900-51

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.26605000 _cell_length_b 3.63369000 _cell_length_c 3.28002000 _cell_angle_alpha 75.43993000 _cell_angle_beta 99.19796000 _cell_angle_gamma 104.51170000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 36.27913649 _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 0.68278849 0.64925323 0.23200530 1 C C1 1 0.62847682 1.03111374 0.96595087 1 C C2 1 0.04339721 0.64922328 0.59391820 1 C C3 1 0.89642220 0.41290899 0.02055252 1 C C4 1 0.31143697 0.03096613 0.64903218 1 C C5 1 0.25729071 0.41298114 0.38183203 1

C-9601-1359-37

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.57452000 _cell_length_b 3.26278000 _cell_length_c 4.90741000 _cell_angle_alpha 110.35615000 _cell_angle_beta 70.98228000 _cell_angle_gamma 103.56465000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 50.25481052 _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 0.81262457 0.68971791 0.57626390 1 C C1 1 0.63236362 0.55133953 0.82868572 1 C C2 1 0.33519142 1.14928003 0.31547325 1 C C3 1 0.15133334 1.01428557 0.56870335 1 C C4 1 0.23638275 0.28987148 -0.14055999 1 C C5 1 0.88881531 0.61507166 0.02610072 1 C C6 1 0.07906551 0.08564070 0.11793157 1 C C7 1 0.73208609 0.40991102 0.28428919 1

C-13675-5908-2

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.45594000 _cell_length_b 4.62324000 _cell_length_c 4.23653000 _cell_angle_alpha 107.23192000 _cell_angle_beta 89.99238000 _cell_angle_gamma 105.40495000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 44.13190950 _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 0.71358597 0.66229484 1.12086068 1 C C1 1 0.11335285 0.15575056 0.02623319 1 C C2 1 0.87161887 0.31680649 0.57813037 1 C C3 1 0.28962803 0.15319576 0.38981674 1 C C4 1 0.19387535 0.68282659 0.63736783 1 C C5 1 0.78851275 0.80825118 0.84738444 1 C C6 1 0.69267879 0.31460670 0.94151658 1 C C7 1 0.24370859 0.78751147 0.33090197 1

C-189744-1391-9

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.44818000 _cell_length_b 3.49991000 _cell_length_c 7.98931000 _cell_angle_alpha 74.10495000 _cell_angle_beta 72.20941000 _cell_angle_gamma 69.49331000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 59.97377523 _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 0.70851054 0.48224814 0.16495188 1 C C1 1 0.34674501 0.55422174 0.49332182 1 C C2 1 0.25901751 0.97464263 0.36966520 1 C C3 1 0.81791579 0.08494361 0.75508445 1 C C4 1 0.46311390 0.79478472 0.75477841 1 C C5 1 0.47932503 0.90016368 0.18438728 1 C C6 1 0.37789232 0.31454255 0.07890800 1 C C7 1 0.62699512 0.24486496 0.36627878 1 C C8 1 0.53933457 0.38361786 0.88459055 1 C C9 1 0.75679000 0.50288373 0.60909113 1

C-102871-6259-48

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.45850000 _cell_length_b 4.51948000 _cell_length_c 7.04430000 _cell_angle_alpha 113.90988000 _cell_angle_beta 81.68414000 _cell_angle_gamma 81.21592000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 68.84178141 _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 -0.06738695 1.14772142 0.20317427 1 C C1 1 -0.12882657 0.23718720 0.44409418 1 C C2 1 0.29834357 0.44732330 0.89246804 1 C C3 1 0.59525556 1.10463272 0.75555486 1 C C4 1 0.39275198 0.72138269 0.43863028 1 C C5 1 0.23056410 0.64809065 0.76864459 1 C C6 1 0.53682996 0.95356907 0.08751722 1 C C7 1 0.64484897 0.86841799 0.84710134 1 C C8 1 0.32523672 0.46738251 0.53347484 1 C C9 1 0.70359390 0.57857291 0.04217579 1 C C10 1 0.68110403 0.49211547 0.21790471 1 C C11 1 0.82396034 0.96065976 0.51968878 1

C-90811-1769-44

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.72224000 _cell_length_b 5.07803000 _cell_length_c 4.25496000 _cell_angle_alpha 98.24657000 _cell_angle_beta 92.39281000 _cell_angle_gamma 120.04992000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 86.63348470 _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 0.55355746 0.54683251 0.99039243 1 C C1 1 -0.04195392 0.18264520 0.35708810 1 C C2 1 0.05292245 0.85920427 0.68416800 1 C C3 1 0.25738491 0.75518359 0.78811664 1 C C4 1 0.74381863 0.75486002 0.78787345 1 C C5 1 0.23974798 0.54696327 -0.00909124 1 C C6 1 0.65868103 0.07078205 0.47180267 1 C C7 1 0.16414889 0.08180771 0.46417058 1 C C8 1 0.55745534 0.86861747 0.67545484 1 C C9 1 0.97433051 0.38808207 0.15114653 1 C C10 1 0.47167489 1.18335144 0.35722048 1 C C11 1 0.66068362 0.38827779 1.15153882 1