Datasets:

albertvillanova

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carbon_24

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C-9603-8567-11

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43197000 _cell_length_b 3.93315000 _cell_length_c 6.30106000 _cell_angle_alpha 108.28463000 _cell_angle_beta 90.47968000 _cell_angle_gamma 90.73185000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 57.21888405 _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 0.42097979 0.12561263 0.86846110 1 C C1 1 0.42104524 0.46307399 0.53698242 1 C C2 1 0.42102930 -0.03722109 0.03684596 1 C C3 1 0.92095626 0.87525725 0.11827141 1 C C4 1 0.92101450 0.21315739 0.78703399 1 C C5 1 -0.07903103 0.71271277 0.28677659 1 C C6 1 0.92102475 0.37575609 0.61852370 1 C C7 1 0.42101240 0.62539207 0.36831664 1

C-176648-5645-38

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48073000 _cell_length_b 5.03957000 _cell_length_c 6.00232000 _cell_angle_alpha 60.37949000 _cell_angle_beta 65.57458000 _cell_angle_gamma 89.97422000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 57.38997683 _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 0.15610990 -0.09107843 0.87799395 1 C C1 1 0.07360311 0.21082318 0.46003773 1 C C2 1 0.47205081 0.00737567 0.56175400 1 C C3 1 0.93388468 0.39571981 0.60165009 1 C C4 1 0.24011963 0.26643646 0.79453489 1 C C5 1 0.69232926 0.90917201 0.34361868 1 C C6 1 1.19527326 0.74068964 0.34091224 1 C C7 1 0.39995586 0.39543913 0.13336485 1 C C8 1 -0.03600655 0.26626931 0.06976593 1 C C9 1 0.48508505 0.74042683 0.04908364 1

C-170384-6522-15

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.42990000 _cell_length_b 2.43013000 _cell_length_c 8.48728000 _cell_angle_alpha 82.03271000 _cell_angle_beta 90.34702000 _cell_angle_gamma 59.98448000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 42.81063590 _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 0.86808168 0.18798777 0.54311040 1 C C1 1 0.13390208 0.71980361 0.21038231 1 C C2 1 0.33279132 0.29035772 0.87701046 1 C C3 1 0.53474852 -0.14532369 0.54314787 1 C C4 1 0.46717349 1.05323130 0.21032749 1 C C5 1 0.66582821 0.62416369 0.87638526 1

C-107719-7757-17

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47147000 _cell_length_b 6.09258000 _cell_length_c 6.49188000 _cell_angle_alpha 44.44821000 _cell_angle_beta 78.70084000 _cell_angle_gamma 81.74499000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 67.12470016 _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 -0.11329154 0.16217175 0.08202414 1 C C1 1 0.50140627 0.66369886 0.40294985 1 C C2 1 0.33857310 0.31566831 0.06204699 1 C C3 1 0.90804537 0.14331867 -0.14213696 1 C C4 1 0.30546462 0.67487214 0.82473622 1 C C5 1 0.70706896 0.17523567 0.48790011 1 C C6 1 0.82678865 0.83079693 0.63703327 1 C C7 1 0.93392059 0.81774847 0.39840535 1 C C8 1 1.25710459 0.66481640 0.07028156 1 C C9 1 0.49028034 0.28090258 0.65598271 1 C C10 1 0.71653593 0.78644905 0.09246792 1 C C11 1 0.25294321 0.31377017 0.30159062 1

C-106848-5207-31

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.28846000 _cell_length_b 3.28737000 _cell_length_c 4.96873000 _cell_angle_alpha 67.55358000 _cell_angle_beta 67.56229000 _cell_angle_gamma 81.79507000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 45.88574660 _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 0.37219732 0.87779618 1.06711096 1 C C1 1 0.01179951 0.23846381 0.06702620 1 C C2 1 0.33117057 0.55816907 0.38713652 1 C C3 1 0.83112252 1.05810242 0.88711773 1 C C4 1 0.51183640 0.73855338 0.56700485 1 C C5 1 0.19224440 0.69768015 -0.11308947 1 C C6 1 0.69229936 0.19774815 0.38693204 1 C C7 1 0.87225644 0.37785394 0.56710758 1

C-157701-8688-13

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.27165000 _cell_length_b 3.27318000 _cell_length_c 3.63278000 _cell_angle_alpha 75.46016000 _cell_angle_beta 104.51593000 _cell_angle_gamma 99.20062000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 36.25867334 _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 0.76360411 0.94593597 1.08610120 1 C C1 1 0.17818089 0.57437025 0.70394104 1 C C2 1 0.81774683 0.21316290 0.70421705 1 C C3 1 0.03025813 0.99985572 0.46806337 1 C C4 1 0.44676244 0.62836340 0.08598766 1 C C5 1 0.39191100 0.36032195 0.46810838 1

C-96663-8819-36

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.52219000 _cell_length_b 4.18863000 _cell_length_c 5.49420000 _cell_angle_alpha 122.19953000 _cell_angle_beta 133.49901000 _cell_angle_gamma 72.38619000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 35.43293064 _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 0.84408082 1.01501683 0.51036530 1 C C1 1 0.38149613 -0.02783312 0.85482240 1 C C2 1 0.60592322 0.35999908 0.46674997 1 C C3 1 0.75032757 0.33994546 0.22344627 1 C C4 1 0.51276401 0.68499370 0.18000348 1 C C5 1 0.97516555 0.72775745 0.83548928 1

C-170358-474-22

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.45198000 _cell_length_b 4.91783000 _cell_length_c 4.85813000 _cell_angle_alpha 90.01902000 _cell_angle_beta 89.98929000 _cell_angle_gamma 90.00460000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 58.58137142 _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 1.04483563 0.61381039 0.09630170 1 C C1 1 0.04460639 0.42397849 0.33486642 1 C C2 1 1.04474445 0.59475000 0.59632038 1 C C3 1 0.04489539 0.42383441 0.85689274 1 C C4 1 0.54469202 0.96176734 0.34252610 1 C C5 1 0.54487648 0.96168554 0.85081713 1 C C6 1 0.54455180 0.25197505 0.26771092 1 C C7 1 0.54484735 0.25192922 0.92509058 1 C C8 1 0.54476334 0.79797300 0.59667204 1 C C9 1 0.54487033 0.79186365 0.09664739 1

C-172919-5077-9

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.27404000 _cell_length_b 3.63407000 _cell_length_c 3.26571000 _cell_angle_alpha 104.51172000 _cell_angle_beta 80.85378000 _cell_angle_gamma 104.57599000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 36.21421731 _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 0.65338446 0.41607469 0.60930314 1 C C1 1 0.06879068 0.03477831 -0.01950281 1 C C2 1 1.01482126 0.41674190 0.24848542 1 C C3 1 0.80075619 0.65312538 0.03608233 1 C C4 1 0.44049793 0.65276031 0.39799300 1 C C5 1 0.38684578 1.03442062 0.66428792 1

C-40102-7970-11

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.58416000 _cell_length_b 4.83266000 _cell_length_c 5.89329000 _cell_angle_alpha 113.68571000 _cell_angle_beta 96.25411000 _cell_angle_gamma 70.77839000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 63.61749220 _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 -0.01305825 0.80448782 0.07503211 1 C C1 1 0.83694936 0.27995420 0.46287404 1 C C2 1 0.96754795 0.02905126 0.55490691 1 C C3 1 -0.06570099 0.78569903 0.81697224 1 C C4 1 0.60511258 0.67063058 0.15737328 1 C C5 1 0.89852219 1.08419116 0.81522460 1 C C6 1 0.83310528 0.15768942 0.21002978 1 C C7 1 0.80882765 0.59533374 0.58311999 1 C C8 1 0.60180234 0.80923895 0.44537378 1 C C9 1 0.78763770 0.31810795 0.05416664 1

C-172963-753-28

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.51440000 _cell_length_b 4.79786000 _cell_length_c 5.85530000 _cell_angle_alpha 72.18363000 _cell_angle_beta 102.00798000 _cell_angle_gamma 74.56527000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 61.51434310 _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 0.28429493 1.01856473 0.49121674 1 C C1 1 0.20955262 0.26920962 0.59276953 1 C C2 1 -0.06381662 0.80405949 0.57766722 1 C C3 1 1.06352519 0.16331756 0.19616273 1 C C4 1 0.78419625 0.71257721 0.18199207 1 C C5 1 0.57343212 0.04904433 0.09491556 1 C C6 1 0.79705381 0.52925009 1.02609192 1 C C7 1 0.19529801 0.56731370 0.85546303 1 C C8 1 0.34264728 0.25660252 0.83303584 1 C C9 1 0.97307462 0.58537685 0.43762367 1

C-141057-8821-1

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.21755000 _cell_length_b 2.48139000 _cell_length_c 3.68852000 _cell_angle_alpha 70.36585000 _cell_angle_beta 75.08677000 _cell_angle_gamma 89.93136000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 34.97818120 _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 0.91291240 0.05652346 0.27434603 1 C C1 1 0.53947401 0.93678581 0.51910681 1 C C2 1 -0.16227161 0.25685251 0.87623731 1 C C3 1 0.40884133 0.51538524 0.36176646 1 C C4 1 0.61519957 0.73665161 0.91665817 1 C C5 1 0.04392102 0.47826867 0.43085362 1

C-170888-2365-47

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.29445000 _cell_length_b 4.77365000 _cell_length_c 6.07288000 _cell_angle_alpha 60.89419000 _cell_angle_beta 91.73116000 _cell_angle_gamma 80.39109000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 81.58370790 _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 0.43553507 0.00745099 0.80163102 1 C C1 1 0.05183798 0.26460043 0.24887433 1 C C2 1 0.00369673 0.71639822 0.51412738 1 C C3 1 0.34947012 0.69400203 0.91268074 1 C C4 1 0.15777614 0.57661445 0.14208112 1 C C5 1 0.38709304 0.53257000 0.75723902 1 C C6 1 1.14470300 1.08624354 0.12625286 1 C C7 1 1.20398368 0.23583082 0.86901326 1 C C8 1 0.88862783 0.06402743 0.46909400 1 C C9 1 0.10969721 0.76719222 0.26272847 1 C C10 1 0.68680151 0.17038157 0.61910916 1 C C11 1 0.78120970 0.43575130 0.66929734 1

C-176679-1286-10

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.13547000 _cell_length_b 3.22848000 _cell_length_c 4.81606000 _cell_angle_alpha 100.83574000 _cell_angle_beta 104.40642000 _cell_angle_gamma 109.92243000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 42.35463231 _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 0.48961157 0.08919229 0.48184950 1 C C1 1 0.87439875 0.47088387 0.48243577 1 C C2 1 0.52381627 1.12372253 0.78630641 1 C C3 1 0.92805146 0.52928099 0.98070357 1 C C4 1 0.08730035 0.68215506 0.28761452 1 C C5 1 0.14202760 0.73958995 0.78587513 1

C-177273-2684-60

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.53990000 _cell_length_b 2.47129000 _cell_length_c 8.11670000 _cell_angle_alpha 89.93620000 _cell_angle_beta 107.69076000 _cell_angle_gamma 90.18143000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 48.53763294 _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 0.70706586 0.93412371 0.95718980 1 C C1 1 0.59743721 0.43402181 0.84480848 1 C C2 1 1.32008572 -0.06601289 0.07456837 1 C C3 1 -0.01538006 0.43378297 0.72752740 1 C C4 1 0.60677999 0.43361277 0.35526500 1 C C5 1 0.42345422 0.43391156 0.17815426 1 C C6 1 -0.11746355 0.93375574 0.62401470 1 C C7 1 -0.29953029 -0.06635768 0.44686260 1

C-126179-5885-46

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.66987000 _cell_length_b 4.24325000 _cell_length_c 4.88781000 _cell_angle_alpha 90.07321000 _cell_angle_beta 85.13135000 _cell_angle_gamma 67.39344000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 69.96462538 _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 1.30650543 0.64314690 -0.21133865 1 C C1 1 0.25006833 0.67108851 0.28556964 1 C C2 1 0.19068308 0.17721985 0.53227337 1 C C3 1 0.33794235 0.13413401 0.02346333 1 C C4 1 0.79352072 0.20343106 0.47390873 1 C C5 1 0.37065753 0.44510628 0.52847799 1 C C6 1 0.82707701 0.90958647 0.34706165 1 C C7 1 0.28753471 0.98165778 0.79037617 1 C C8 1 0.31221221 0.47453031 0.02518335 1 C C9 1 0.43050813 0.93903744 0.28157303 1

C-90835-6350-4

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48486000 _cell_length_b 4.08756000 _cell_length_c 4.67755000 _cell_angle_alpha 83.30335000 _cell_angle_beta 74.56200000 _cell_angle_gamma 89.98767000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 45.45971087 _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 0.27089240 0.78163936 0.24154755 1 C C1 1 0.38095794 0.53915845 0.01518899 1 C C2 1 0.59745864 0.07574135 0.58573874 1 C C3 1 -0.11815443 0.31449385 0.01318199 1 C C4 1 0.11270328 0.60143340 0.55637228 1 C C5 1 -0.23041942 0.00806189 0.24376939 1 C C6 1 0.54025094 0.72029404 0.70026880 1 C C7 1 1.05323136 0.24549457 0.67207835 1

C-177280-5724-40

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.36023000 _cell_length_b 3.76123000 _cell_length_c 4.56396000 _cell_angle_alpha 92.16938000 _cell_angle_beta 90.44209000 _cell_angle_gamma 92.52722000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 57.58210707 _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 0.14279500 0.85468464 0.90604316 1 C C1 1 -0.00293015 0.16744679 0.05681198 1 C C2 1 0.36995858 0.35001159 0.67480881 1 C C3 1 0.59717090 0.85268678 0.44137380 1 C C4 1 0.14115948 0.48067236 -0.09477465 1 C C5 1 0.37045841 0.98358229 0.67375749 1 C C6 1 0.59544410 0.47869675 0.44052125 1 C C7 1 0.74441337 0.16627461 0.29185135 1

C-152607-7999-37

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47342000 _cell_length_b 3.26016000 _cell_length_c 8.31729000 _cell_angle_alpha 85.42830000 _cell_angle_beta 98.54798000 _cell_angle_gamma 112.35931000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 61.31737779 _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 -0.13761063 0.15306663 0.87450684 1 C C1 1 0.97872591 0.52468554 0.73690615 1 C C2 1 1.32853667 0.47843563 0.48006161 1 C C3 1 0.89379049 0.84508616 0.24504519 1 C C4 1 0.53372076 0.12329039 0.24557036 1 C C5 1 0.77831009 0.47385701 0.38347296 1 C C6 1 0.22232599 0.87478453 -0.12599311 1 C C7 1 0.65145609 0.49424368 0.11152503 1 C C8 1 0.10550940 0.50358126 1.00862757 1 C C9 1 0.42904862 0.52066387 0.64037349 1

C-9592-5537-59

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.45939000 _cell_length_b 4.54314000 _cell_length_c 6.68252000 _cell_angle_alpha 105.86104000 _cell_angle_beta 89.99764000 _cell_angle_gamma 105.74495000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 68.90664808 _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 1.00513200 0.45410495 0.72452515 1 C C1 1 0.82884419 0.10280905 0.70330426 1 C C2 1 0.72064145 -0.10913967 0.24898389 1 C C3 1 0.29595220 0.04154804 0.36855268 1 C C4 1 0.48271861 0.41757285 0.40897790 1 C C5 1 0.05838310 0.56793075 0.53689696 1 C C6 1 0.83530851 0.11494862 0.92855446 1 C C7 1 0.53609474 0.52119448 0.21352786 1 C C8 1 0.70432591 0.85168027 1.01218074 1 C C9 1 0.24771778 -0.05756344 0.57765608 1 C C10 1 -0.01148063 0.42657361 0.07658902 1 C C11 1 1.10157735 0.64608840 0.94069091 1

C-13649-661-10

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.44598000 _cell_length_b 4.16683000 _cell_length_c 8.52931000 _cell_angle_alpha 81.24061000 _cell_angle_beta 81.72826000 _cell_angle_gamma 90.00995000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 85.00119582 _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 1.04182308 1.01791420 0.54148444 1 C C1 1 0.45120546 0.28770874 0.72945360 1 C C2 1 0.28897428 0.18515796 0.05317525 1 C C3 1 0.79244278 0.34367802 1.04647435 1 C C4 1 -0.03778749 0.10718807 0.70587878 1 C C5 1 -0.08943779 0.74962977 0.81055291 1 C C6 1 0.43257776 0.58438109 0.76822801 1 C C7 1 0.27941253 0.82746113 0.07273446 1 C C8 1 0.64946800 0.81639465 0.32798444 1 C C9 1 0.18896455 0.77832650 0.25222421 1 C C10 1 0.81358861 0.69838834 0.00262251 1 C C11 1 0.57515271 -0.05240368 0.47425686 1

C-106848-5207-16

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.32011000 _cell_length_b 3.32400000 _cell_length_c 5.44206000 _cell_angle_alpha 52.87146000 _cell_angle_beta 86.22177000 _cell_angle_gamma 83.32004000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 47.55812783 _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 0.01168070 0.73852727 0.84620621 1 C C1 1 0.40710685 0.32559451 0.36303449 1 C C2 1 0.65828289 0.09170620 0.84635421 1 C C3 1 0.28468572 0.17760751 0.67954405 1 C C4 1 0.76284113 -0.02964887 0.36323331 1 C C5 1 0.03364451 0.41105227 0.19609622 1 C C6 1 0.92953428 0.53233474 0.67914642 1 C C7 1 0.68080412 0.76405597 0.19606720 1

C-189738-7344-30

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.42923000 _cell_length_b 3.69707000 _cell_length_c 5.90468000 _cell_angle_alpha 84.20840000 _cell_angle_beta 109.60033000 _cell_angle_gamma 116.75026000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 44.53161778 _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 0.70736336 0.19073441 0.55968924 1 C C1 1 0.37434994 -0.03154200 0.33812302 1 C C2 1 0.70739565 0.52411167 0.89303732 1 C C3 1 0.70737735 0.85743147 0.22634729 1 C C4 1 0.37436824 0.63513820 0.00481304 1 C C5 1 0.37438222 0.30183526 0.67147110 1

C-176635-5996-13

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.40716000 _cell_length_b 3.88737000 _cell_length_c 6.40765000 _cell_angle_alpha 46.29774000 _cell_angle_beta 66.97052000 _cell_angle_gamma 71.14692000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 56.28669703 _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 0.91156663 0.77550913 0.07604543 1 C C1 1 0.26333928 0.38654629 0.86834685 1 C C2 1 0.25145663 0.79871157 0.36158867 1 C C3 1 0.98199905 0.02598936 0.15108313 1 C C4 1 0.56945896 0.41134833 0.35420675 1 C C5 1 0.33541824 0.63721874 0.94266965 1 C C6 1 0.52359212 0.21855020 0.21929976 1 C C7 1 0.72264368 0.19406888 0.79980633 1 C C8 1 0.99453805 0.61372146 0.65761549 1 C C9 1 0.67787287 1.00146905 0.66446364 1

C-136247-3248-5

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48822000 _cell_length_b 2.48758000 _cell_length_c 6.57657000 _cell_angle_alpha 100.91173000 _cell_angle_beta 67.75512000 _cell_angle_gamma 120.03645000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 32.61726727 _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 0.78045333 0.98604904 0.76585942 1 C C1 1 0.03129011 0.98616225 0.51545813 1 C C2 1 0.78137728 0.31943038 0.43203923 1 C C3 1 0.78051183 0.65222662 1.09926512 1 C C4 1 0.03129989 0.31898234 0.18201079 1 C C5 1 1.03045306 0.65278957 0.84928022 1

C-34649-5321-33

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.46609000 _cell_length_b 3.31137000 _cell_length_c 6.68221000 _cell_angle_alpha 73.40150000 _cell_angle_beta 75.91893000 _cell_angle_gamma 76.18333000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 49.87413118 _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 0.12262096 0.36286061 0.87361634 1 C C1 1 0.54696199 0.63660608 0.87306984 1 C C2 1 0.51731176 0.76049861 0.08619223 1 C C3 1 0.07933267 0.25808872 0.37451099 1 C C4 1 0.94175633 1.03246688 0.08648340 1 C C5 1 0.64465038 0.32060859 0.24570966 1 C C6 1 0.41311871 1.07875589 0.71365493 1 C C7 1 -0.02409478 1.14539291 0.58489211 1

C-107774-3668-41

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.26931000 _cell_length_b 3.70052000 _cell_length_c 4.28281000 _cell_angle_alpha 97.20094000 _cell_angle_beta 121.19400000 _cell_angle_gamma 103.68785000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 53.67607939 _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 0.62170579 0.36616861 0.57267976 1 C C1 1 0.63177999 0.96755973 0.50170368 1 C C2 1 -0.03289686 -0.07839763 0.16220577 1 C C3 1 0.26637488 0.82033380 0.80110033 1 C C4 1 0.59948255 0.87960394 0.13280516 1 C C5 1 0.24482777 0.33780688 0.36121796 1 C C6 1 0.23580847 0.73718583 0.43314379 1 C C7 1 0.89969991 0.78192244 0.77232205 1

C-170888-2365-9

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48455000 _cell_length_b 4.67879000 _cell_length_c 4.08721000 _cell_angle_alpha 83.30655000 _cell_angle_beta 89.99693000 _cell_angle_gamma 74.53402000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 45.45604180 _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 1.21102363 -0.08480357 -0.11378463 1 C C1 1 0.26879568 0.80115094 0.24197121 1 C C2 1 0.72455132 0.88715647 0.41274167 1 C C3 1 0.78408289 0.77074345 0.76840801 1 C C4 1 0.44157849 0.45929989 0.17484610 1 C C5 1 -0.05718825 0.45652274 0.94911640 1 C C6 1 0.05246479 0.22959246 0.70722278 1 C C7 1 0.55322754 0.22801992 0.48076607 1

C-92154-4888-32

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.45422000 _cell_length_b 5.63830000 _cell_length_c 4.13878000 _cell_angle_alpha 52.98936000 _cell_angle_beta 90.02830000 _cell_angle_gamma 77.63080000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 44.05120767 _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 0.48769785 0.88434814 0.22452307 1 C C1 1 0.76763699 0.33237623 0.41335061 1 C C2 1 0.93442263 -0.00741930 0.63067771 1 C C3 1 1.02070142 0.81999422 0.09600244 1 C C4 1 0.19445709 0.48014747 0.31450692 1 C C5 1 0.46400482 0.93058774 0.49969546 1

C-126143-7642-30

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47292000 _cell_length_b 5.58944000 _cell_length_c 7.05490000 _cell_angle_alpha 116.72940000 _cell_angle_beta 71.74514000 _cell_angle_gamma 109.97236000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C14 _cell_volume 80.36267888 _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 -0.03768843 0.76091168 0.26223986 1 C C1 1 0.78047492 0.12665985 0.20962163 1 C C2 1 0.37736701 0.85817989 0.90456598 1 C C3 1 -0.08779028 0.21955642 0.69750898 1 C C4 1 0.20123780 0.78352497 0.58418349 1 C C5 1 0.86474391 0.71470849 0.78422139 1 C C6 1 0.23646849 0.51243609 0.41518875 1 C C7 1 0.21135175 0.95100729 0.14904531 1 C C8 1 0.13007466 0.28665658 1.05246899 1 C C9 1 0.65678280 0.17741447 0.91563183 1 C C10 1 0.55907103 0.36837473 0.66425887 1 C C11 1 0.35307340 0.57990538 0.21967591 1 C C12 1 0.84577873 0.91568838 0.53515832 1 C C13 1 0.65227370 0.35315486 0.43034239 1

C-72726-1363-12

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.68807000 _cell_length_b 2.48109000 _cell_length_c 4.22126000 _cell_angle_alpha 90.02065000 _cell_angle_beta 104.87696000 _cell_angle_gamma 70.36645000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 35.00422837 _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 0.39230242 0.79908362 0.40595483 1 C C1 1 -0.00569822 0.99901341 0.48147008 1 C C2 1 0.83806904 0.57700618 0.61254860 1 C C3 1 0.90759471 0.54273825 -0.02241707 1 C C4 1 0.75017415 0.12159412 0.10804546 1 C C5 1 0.35327119 0.31885921 0.18423862 1

C-157691-3994-44

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47761000 _cell_length_b 2.47832000 _cell_length_c 6.31174000 _cell_angle_alpha 78.67376000 _cell_angle_beta 78.67958000 _cell_angle_gamma 59.97983000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 32.68325017 _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 -0.00827896 0.55041062 0.81198640 1 C C1 1 0.21370957 0.77527852 0.14246053 1 C C2 1 0.13002550 0.69249156 0.39354063 1 C C3 1 0.90865158 0.46899210 0.05907829 1 C C4 1 0.76971955 0.33040921 0.47779933 1 C C5 1 0.68690785 0.24465518 0.72881972 1

C-92142-9665-21

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48524000 _cell_length_b 3.85917000 _cell_length_c 6.75865000 _cell_angle_alpha 73.40616000 _cell_angle_beta 100.61497000 _cell_angle_gamma 89.99503000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 60.96364605 _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 0.88090209 0.43385684 0.57264358 1 C C1 1 0.30477455 0.00965782 0.42225723 1 C C2 1 0.51262745 0.08444472 0.82152408 1 C C3 1 0.60158569 0.72683063 -0.00246206 1 C C4 1 0.38096268 0.21578788 0.57259770 1 C C5 1 0.01234833 0.31721926 0.82134372 1 C C6 1 0.68899965 0.90900326 0.17362102 1 C C7 1 0.18888818 0.14054520 0.17378792 1 C C8 1 0.80491326 0.79032136 0.42227249 1 C C9 1 1.10139602 0.49888472 0.99751263 1

C-130501-2246-34

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.25802000 _cell_length_b 5.59112000 _cell_length_c 4.59130000 _cell_angle_alpha 103.37164000 _cell_angle_beta 113.24785000 _cell_angle_gamma 56.20320000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 63.85135683 _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 0.78807856 0.43768016 0.52256265 1 C C1 1 0.34414436 0.90403760 0.52854966 1 C C2 1 0.06001808 0.17078119 0.69924600 1 C C3 1 0.22575147 0.66949414 0.50538413 1 C C4 1 0.93642819 0.67281561 0.67884251 1 C C5 1 0.75241725 0.43730186 0.16339049 1 C C6 1 0.30908678 0.90391401 0.17049561 1 C C7 1 0.03580756 0.17022318 0.99198639 1 C C8 1 0.87120198 0.67227836 0.18807375 1 C C9 1 0.16025626 0.66951948 1.01493371 1

C-137397-5627-41

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.45919000 _cell_length_b 6.74434000 _cell_length_c 7.08532000 _cell_angle_alpha 63.97833000 _cell_angle_beta 98.13065000 _cell_angle_gamma 86.05335000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C18 _cell_volume 103.40274279 _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 0.89423599 0.09688100 0.14919105 1 C C1 1 0.53540112 0.76825678 0.13549550 1 C C2 1 0.23249067 0.14283200 0.82583276 1 C C3 1 0.72150605 0.61838062 0.88272769 1 C C4 1 0.53124028 0.27540572 0.48121644 1 C C5 1 -0.23775755 0.21230438 0.91006038 1 C C6 1 0.35152256 0.39429629 1.23094931 1 C C7 1 0.53530950 0.04550393 0.47971512 1 C C8 1 0.40742073 0.15829357 0.23522062 1 C C9 1 0.06484808 0.74042264 0.46749633 1 C C10 1 0.08612395 0.90002140 0.56178590 1 C C11 1 0.30434735 0.90582921 0.90818128 1 C C12 1 0.11313059 0.50990168 0.63102308 1 C C13 1 0.68747518 0.46297942 0.78128127 1 C C14 1 0.18475716 0.77002087 0.80068587 1 C C15 1 1.08666818 0.30679535 0.58753386 1 C C16 1 0.76490049 0.53329909 0.12967329 1 C C17 1 0.01684406 0.83299414 0.23467636 1

C-130505-1819-18

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.42993000 _cell_length_b 3.18139000 _cell_length_c 6.63628000 _cell_angle_alpha 59.14182000 _cell_angle_beta 100.16745000 _cell_angle_gamma 89.57384000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 43.05574898 _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 0.34641060 0.30203926 0.26587242 1 C C1 1 1.01289828 0.63506875 0.59906818 1 C C2 1 0.56754167 0.41345534 0.71041695 1 C C3 1 0.23439826 0.74700656 1.04402175 1 C C4 1 0.67955401 -0.03151195 0.93226762 1 C C5 1 0.90105399 1.08042586 0.37722119 1

C-40106-2927-39

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.45032000 _cell_length_b 5.45064000 _cell_length_c 5.45024000 _cell_angle_alpha 126.55236000 _cell_angle_beta 90.00556000 _cell_angle_gamma 89.99882000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 58.47506225 _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 0.63594346 0.19372815 0.14547435 1 C C1 1 0.63590960 0.66172141 0.61359392 1 C C2 1 0.63583900 1.00532677 0.80196277 1 C C3 1 0.63590608 0.53009761 0.27735610 1 C C4 1 1.13597156 1.17885893 0.30226326 1 C C5 1 0.13593118 0.62399611 0.18277792 1 C C6 1 0.13593207 0.50474861 0.62812915 1 C C7 1 0.13575311 0.95832140 0.37361181 1 C C8 1 0.13577585 0.10165091 0.70523536 1 C C9 1 0.13578538 0.43313140 0.84841637 1

C-193952-2283-36

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.60427000 _cell_length_b 4.87266000 _cell_length_c 5.43544000 _cell_angle_alpha 85.49507000 _cell_angle_beta 68.66432000 _cell_angle_gamma 76.56795000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C14 _cell_volume 86.48285399 _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 0.06874548 0.80665681 0.16301900 1 C C1 1 0.73595094 0.82794038 0.47128312 1 C C2 1 0.93046460 0.38343458 0.65416374 1 C C3 1 0.93905475 0.61506260 0.03585681 1 C C4 1 0.10965802 0.60280278 0.74517240 1 C C5 1 0.36664410 -0.04481022 0.41034933 1 C C6 1 0.98207384 0.88798891 0.62863996 1 C C7 1 0.91258299 0.12152336 0.81140697 1 C C8 1 0.23555158 0.27081061 0.37159100 1 C C9 1 0.46407189 0.72210078 0.19894076 1 C C10 1 0.54480426 0.43954369 0.34358389 1 C C11 1 -0.00895958 0.33023435 0.17620523 1 C C12 1 1.01490392 0.08560421 0.02832940 1 C C13 1 0.57402809 0.54544985 0.58782879 1

C-193944-7687-5

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47223000 _cell_length_b 3.23127000 _cell_length_c 5.74641000 _cell_angle_alpha 79.99133000 _cell_angle_beta 64.50526000 _cell_angle_gamma 67.50750000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 38.28060973 _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 0.47708319 0.33863421 0.96753851 1 C C1 1 -0.12402119 0.98033363 0.74875321 1 C C2 1 0.78824907 -0.02656718 0.33963872 1 C C3 1 0.83857864 0.61521198 -0.03174229 1 C C4 1 0.52933015 0.97982099 0.59587495 1 C C5 1 0.44141814 0.97298146 0.18667110 1

C-57131-7379-8

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.61167000 _cell_length_b 2.42894000 _cell_length_c 8.96892000 _cell_angle_alpha 97.42700000 _cell_angle_beta 71.07079000 _cell_angle_gamma 88.99516000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 53.25937997 _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 0.82297208 0.04430942 0.55195897 1 C C1 1 0.53646061 0.13039732 0.71767795 1 C C2 1 0.40309540 0.67213762 0.79849588 1 C C3 1 0.36660823 0.87867827 0.22398843 1 C C4 1 0.58815285 0.79397925 0.05005452 1 C C5 1 -0.03676869 0.50380309 0.47144747 1 C C6 1 0.23950378 1.41959584 0.30514603 1 C C7 1 1.17446493 -0.24013730 0.97246456 1

C-170342-4227-24

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.46566000 _cell_length_b 3.38781000 _cell_length_c 5.26540000 _cell_angle_alpha 88.14917000 _cell_angle_beta 90.02091000 _cell_angle_gamma 68.69623000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 40.95257135 _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 0.38943732 0.20251146 0.84818795 1 C C1 1 0.20750910 0.56942697 0.04748616 1 C C2 1 0.24374012 0.49787389 0.32223937 1 C C3 1 0.61614368 0.75235107 0.92150954 1 C C4 1 0.79767059 0.38640350 0.72323381 1 C C5 1 0.76347000 0.45894401 0.44842897 1

C-189726-6424-36

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.51621000 _cell_length_b 4.78243000 _cell_length_c 5.08743000 _cell_angle_alpha 91.15624000 _cell_angle_beta 89.59165000 _cell_angle_gamma 78.72657000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 60.02282080 _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 0.40987739 0.65892329 0.91678373 1 C C1 1 0.26896674 0.12770918 0.66392063 1 C C2 1 0.33396988 0.37658860 0.50656782 1 C C3 1 0.77365026 0.94679099 0.28957685 1 C C4 1 0.55614366 0.26633791 0.26357203 1 C C5 1 0.76662833 0.11290492 0.83601291 1 C C6 1 0.36897505 0.63285028 0.61919778 1 C C7 1 0.58228414 0.36313448 1.01828870 1 C C8 1 0.30766967 -0.11117126 0.45929470 1 C C9 1 0.84902937 0.83580751 1.00127005 1

C-41266-1576-46

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47270000 _cell_length_b 3.23192000 _cell_length_c 6.08386000 _cell_angle_alpha 111.52816000 _cell_angle_beta 101.71007000 _cell_angle_gamma 112.55464000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 38.27980879 _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 1.11644726 0.77533686 0.21083646 1 C C1 1 0.51274778 0.34942786 0.42937372 1 C C2 1 0.15170697 0.62773524 0.42981418 1 C C3 1 0.20203091 0.35486657 0.80169851 1 C C4 1 0.46305411 0.62209532 0.05770150 1 C C5 1 0.54921005 0.20214646 0.64882453 1

C-27857-3804-2

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.43310000 _cell_length_b 3.27115000 _cell_length_c 9.46277000 _cell_angle_alpha 85.57998000 _cell_angle_beta 92.39257000 _cell_angle_gamma 100.46295000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C18 _cell_volume 104.14913768 _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 0.34407783 0.57840024 0.86999577 1 C C1 1 0.58743993 0.33660873 0.63759829 1 C C2 1 0.66296365 0.02309947 0.26431748 1 C C3 1 0.99389346 0.64694842 0.93156677 1 C C4 1 0.23118596 0.40608399 0.72271236 1 C C5 1 0.17830966 0.48860502 0.41008771 1 C C6 1 1.06306356 0.95701959 0.04553196 1 C C7 1 0.86142640 0.05061383 0.71492868 1 C C8 1 0.78278702 0.20217083 0.96889140 1 C C9 1 0.81188706 0.13074913 0.41075872 1 C C10 1 -0.06846036 0.77405291 0.18696728 1 C C11 1 0.09216267 0.84286562 0.49101161 1 C C12 1 0.45387665 0.20945072 0.49158343 1 C C13 1 0.56580542 0.41531053 0.17912757 1 C C14 1 0.43266008 0.27135152 0.03032361 1 C C15 1 0.71228556 0.89288836 0.85588648 1 C C16 1 -0.04934601 0.69731230 0.63690553 1 C C17 1 0.30187218 0.65742778 0.26366775 1

C-184062-776-18

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.45334000 _cell_length_b 6.11561000 _cell_length_c 6.72859000 _cell_angle_alpha 63.22807000 _cell_angle_beta 85.35411000 _cell_angle_gamma 79.70163000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C14 _cell_volume 88.67996646 _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 0.17434091 0.96988069 0.54934599 1 C C1 1 0.65692885 0.32771122 0.25818406 1 C C2 1 0.78143174 0.62752220 0.55502096 1 C C3 1 0.62374788 0.94718295 0.86879155 1 C C4 1 0.65471960 0.90763398 0.10213106 1 C C5 1 0.50935411 0.21469280 0.67953980 1 C C6 1 0.22537001 0.77765340 0.45815983 1 C C7 1 0.78077280 0.50475865 0.80355708 1 C C8 1 1.16107540 0.87778600 0.21166337 1 C C9 1 -0.06717700 0.35163462 0.67938963 1 C C10 1 0.17354424 0.84093957 0.81028930 1 C C11 1 0.62515450 0.13395912 0.49007076 1 C C12 1 0.22508559 0.55737214 -0.09850513 1 C C13 1 0.16302895 0.40930706 0.14824254 1

C-152560-3717-17

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.62792000 _cell_length_b 3.27218000 _cell_length_c 4.23615000 _cell_angle_alpha 84.75236000 _cell_angle_beta 131.59837000 _cell_angle_gamma 104.47122000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 36.22029409 _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 0.02848778 0.25088472 0.41841978 1 C C1 1 0.14271084 0.19605914 0.15115128 1 C C2 1 0.78210112 0.83526728 0.79012198 1 C C3 1 0.23169534 0.62181009 0.00279811 1 C C4 1 0.59225813 -0.01774376 0.36389496 1 C C5 1 0.34516089 0.56787683 0.73497870 1

C-176644-8612-38

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.00218000 _cell_length_b 3.63568000 _cell_length_c 5.26248000 _cell_angle_alpha 121.69413000 _cell_angle_beta 115.27950000 _cell_angle_gamma 71.44591000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 43.86318860 _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 0.82330505 0.65835519 0.41173770 1 C C1 1 0.51719756 0.38448430 0.10148140 1 C C2 1 0.82219218 0.03948259 0.41089023 1 C C3 1 0.51838229 1.00348755 1.10249564 1 C C4 1 0.01523052 0.44529102 0.60159228 1 C C5 1 0.32546690 0.59761134 -0.08834225 1

C-73641-9983-31

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.50044000 _cell_length_b 4.94164000 _cell_length_c 5.15487000 _cell_angle_alpha 114.73604000 _cell_angle_beta 89.98543000 _cell_angle_gamma 120.43261000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 48.02322600 _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 0.57082137 -0.11940898 0.29628794 1 C C1 1 0.58221913 0.39208147 0.24149305 1 C C2 1 1.16124095 0.47125012 0.11587201 1 C C3 1 0.99678671 0.30705590 0.78728117 1 C C4 1 0.28186673 0.09104011 0.32240630 1 C C5 1 -0.12245681 0.68730282 0.58132036 1 C C6 1 0.57600842 0.38625807 0.66194291 1 C C7 1 0.58837300 0.89795719 0.60803746 1

C-189736-8326-27

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.45040000 _cell_length_b 3.92309000 _cell_length_c 6.20503000 _cell_angle_alpha 47.23375000 _cell_angle_beta 78.57396000 _cell_angle_gamma 89.98545000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 42.16910378 _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 0.49140535 0.32061284 0.18384381 1 C C1 1 0.33945546 0.14656968 0.49145960 1 C C2 1 0.77249004 0.07836760 0.62620351 1 C C3 1 0.02085627 0.19080301 0.12633767 1 C C4 1 0.61735989 0.90422301 0.93394700 1 C C5 1 0.08859419 1.03437175 0.99115241 1

C-142748-3187-32

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.60824000 _cell_length_b 4.94369000 _cell_length_c 4.74674000 _cell_angle_alpha 121.43153000 _cell_angle_beta 105.52267000 _cell_angle_gamma 89.88723000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 49.61029599 _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 0.63007498 0.37911280 0.40170502 1 C C1 1 -0.08858208 0.40486747 0.95395494 1 C C2 1 0.80934257 0.55173383 0.74708742 1 C C3 1 0.91150769 0.90486002 0.95391141 1 C C4 1 0.62990379 0.87911634 0.40166931 1 C C5 1 0.52661617 0.52538846 0.19469608 1 C C6 1 0.52669681 0.02538600 0.19466277 1 C C7 1 0.80914657 0.05173887 0.74705544 1

C-193936-350-11

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48140000 _cell_length_b 3.68917000 _cell_length_c 4.83936000 _cell_angle_alpha 57.41571000 _cell_angle_beta 75.14224000 _cell_angle_gamma 70.31359000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 34.98879965 _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 0.71906606 0.44846887 0.52707166 1 C C1 1 0.49595365 0.68764774 0.73377278 1 C C2 1 0.97603862 0.50561485 0.95554934 1 C C3 1 0.29766782 0.16079071 0.65791692 1 C C4 1 0.17707238 0.03212627 0.03133444 1 C C5 1 0.75530776 0.74471057 0.16216697 1

C-193940-9208-15

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.31385000 _cell_length_b 3.39398000 _cell_length_c 5.87019000 _cell_angle_alpha 63.98523000 _cell_angle_beta 80.86115000 _cell_angle_gamma 87.42185000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 58.55765794 _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 0.84027549 0.34255939 0.34979910 1 C C1 1 0.14737883 0.72366876 0.19515384 1 C C2 1 0.79357183 0.06739166 0.21201646 1 C C3 1 0.06382052 0.70044924 0.77590486 1 C C4 1 0.35223741 0.74369169 0.94334079 1 C C5 1 0.56246433 0.18870088 0.79278362 1 C C6 1 0.93645465 0.15846191 0.62331305 1 C C7 1 0.68898779 0.40344902 0.94956781 1 C C8 1 0.26936686 0.46996954 0.62470413 1 C C9 1 0.48169388 0.67447080 0.34969235 1

C-96665-6528-46

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.60185000 _cell_length_b 4.50467000 _cell_length_c 4.19425000 _cell_angle_alpha 105.64497000 _cell_angle_beta 109.94553000 _cell_angle_gamma 114.06951000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 37.09870061 _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 -0.04332468 0.53746946 0.03356292 1 C C1 1 0.28964411 -0.13638192 0.69837238 1 C C2 1 0.75101717 0.20030591 1.07205256 1 C C3 1 0.43286406 0.20176711 0.31711736 1 C C4 1 1.22370290 0.86429730 0.35465041 1 C C5 1 0.89140423 0.53843294 0.68991348 1

C-80168-1847-15

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48201000 _cell_length_b 3.66624000 _cell_length_c 5.57165000 _cell_angle_alpha 70.76326000 _cell_angle_beta 77.11638000 _cell_angle_gamma 89.99610000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 46.51550100 _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 0.96717545 0.81634307 0.70350979 1 C C1 1 0.59036570 0.43732168 0.46126938 1 C C2 1 1.20263368 0.04953939 0.23701565 1 C C3 1 0.46717674 0.57803471 0.70356044 1 C C4 1 -0.14091557 -0.03403184 0.92782617 1 C C5 1 0.35875998 0.20402627 0.92794576 1 C C6 1 0.09036559 0.19843845 0.46137183 1 C C7 1 0.70287873 0.81072207 0.23693448 1

C-96680-6628-15

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.46401000 _cell_length_b 3.80092000 _cell_length_c 7.88625000 _cell_angle_alpha 68.54305000 _cell_angle_beta 90.02277000 _cell_angle_gamma 71.06658000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 64.42301016 _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 0.07112943 1.09525974 0.12614058 1 C C1 1 0.65726902 0.92472668 0.41703073 1 C C2 1 0.57885783 0.08498542 0.84984497 1 C C3 1 -0.09791503 0.43570183 0.53427463 1 C C4 1 0.76948966 0.70611094 0.80877025 1 C C5 1 0.09178702 0.05741112 0.49265290 1 C C6 1 0.59632091 1.04652649 0.21641740 1 C C7 1 1.01261175 0.21805136 0.92542446 1 C C8 1 0.24686359 0.74928758 0.69150221 1 C C9 1 0.42498531 0.39222775 0.65119507 1

C-184072-584-51

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48129000 _cell_length_b 4.58002000 _cell_length_c 4.48499000 _cell_angle_alpha 107.46007000 _cell_angle_beta 56.41722000 _cell_angle_gamma 122.82565000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 35.68155432 _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 -0.02488545 0.22835303 0.42438208 1 C C1 1 0.67619241 0.93326018 0.92811594 1 C C2 1 0.94668094 0.93310892 0.15747346 1 C C3 1 0.23827399 0.22851290 0.66142677 1 C C4 1 0.64780781 0.63791966 0.66124394 1 C C5 1 0.38469770 0.63776511 0.42415711 1

C-152587-3980-28

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.66467000 _cell_length_b 4.22435000 _cell_length_c 4.81356000 _cell_angle_alpha 72.77084000 _cell_angle_beta 92.64510000 _cell_angle_gamma 58.73467000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 42.89044939 _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 0.34995099 0.90173669 0.67823897 1 C C1 1 0.38787535 0.86532934 0.98540529 1 C C2 1 0.79066212 0.46168402 0.17683637 1 C C3 1 0.73592539 0.51839149 0.67876895 1 C C4 1 0.94757448 0.30527862 0.48674324 1 C C5 1 0.00275577 0.24862514 -0.01499341 1

C-170364-9439-1

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47214000 _cell_length_b 3.23022000 _cell_length_c 5.74505000 _cell_angle_alpha 80.68397000 _cell_angle_beta 115.48897000 _cell_angle_gamma 112.48782000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 38.26294219 _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 0.12272674 0.28257368 0.03626022 1 C C1 1 0.72105155 0.91984445 0.81686000 1 C C2 1 0.77560870 0.28267221 0.18893432 1 C C3 1 0.68406192 0.28081600 0.59804886 1 C C4 1 0.03166346 0.28099699 0.44544125 1 C C5 1 0.08331043 0.64318286 0.81714525 1

C-72703-290-38

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.87966000 _cell_length_b 3.63732000 _cell_length_c 4.81502000 _cell_angle_alpha 67.82550000 _cell_angle_beta 85.97119000 _cell_angle_gamma 70.04996000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 43.80157403 _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 0.11944475 -0.15592722 0.45290963 1 C C1 1 0.12527716 0.56910122 -0.23868415 1 C C2 1 1.12368266 0.22331934 0.45320759 1 C C3 1 0.12239422 0.78351649 0.95257636 1 C C4 1 0.12208800 0.18927884 0.76119581 1 C C5 1 0.12232451 0.62948242 0.26169487 1

C-106893-7976-17

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.42788000 _cell_length_b 3.57810000 _cell_length_c 7.53814000 _cell_angle_alpha 82.56159000 _cell_angle_beta 97.61888000 _cell_angle_gamma 113.65087000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 59.24527139 _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 1.06263597 0.07724216 0.43999237 1 C C1 1 0.73036242 0.74382141 0.10672759 1 C C2 1 0.81261388 0.32726317 0.68990535 1 C C3 1 0.31194784 0.82600573 0.19029127 1 C C4 1 0.47970011 0.99273896 0.35694649 1 C C5 1 0.56314214 0.57792383 0.93983519 1 C C6 1 0.23062926 0.24439566 0.60652760 1 C C7 1 0.98054339 0.49412798 0.85656133 1

C-13685-851-1

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.45713000 _cell_length_b 7.32938000 _cell_length_c 4.43439000 _cell_angle_alpha 107.92420000 _cell_angle_beta 106.29874000 _cell_angle_gamma 109.48609000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 64.76174998 _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 0.26384476 0.76804385 0.73769279 1 C C1 1 0.69750046 0.89184348 0.35968448 1 C C2 1 0.20927584 -0.15006120 0.46634115 1 C C3 1 0.29626185 0.10090817 0.14374249 1 C C4 1 0.61627008 0.31383617 0.35309240 1 C C5 1 0.64173914 0.97375294 0.08836480 1 C C6 1 0.29181414 0.42810999 0.47494611 1 C C7 1 0.61013022 0.64106100 0.68307207 1

C-9614-2905-39

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.51153000 _cell_length_b 4.77079000 _cell_length_c 8.94949000 _cell_angle_alpha 68.22223000 _cell_angle_beta 82.14733000 _cell_angle_gamma 77.62534000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C16 _cell_volume 97.07286919 _cell_formula_units_Z 16 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C C0 1 1.01610141 0.93791349 0.05233999 1 C C1 1 0.05837240 0.62945156 0.15065153 1 C C2 1 0.91483853 0.60095381 0.75125950 1 C C3 1 1.01943650 0.68734301 0.41504050 1 C C4 1 0.14767422 0.49937722 0.31318743 1 C C5 1 -0.08823354 0.03841520 0.30975803 1 C C6 1 0.57256935 0.10968424 0.77023416 1 C C7 1 1.03525232 0.44754622 1.05783789 1 C C8 1 0.31625224 0.16571517 0.37016304 1 C C9 1 0.47859631 0.65838236 0.52001984 1 C C10 1 0.48504599 0.46202312 0.70011443 1 C C11 1 -0.02005652 0.14222356 0.13103928 1 C C12 1 0.00780432 0.63532507 0.90129538 1 C C13 1 0.76840426 0.94960463 0.64470247 1 C C14 1 0.04906976 0.96676658 0.87708825 1 C C15 1 0.31547606 -0.02561944 0.54495989 1

C-145350-4405-17

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.42580000 _cell_length_b 4.21905000 _cell_length_c 8.77872000 _cell_angle_alpha 89.49926000 _cell_angle_beta 105.97036000 _cell_angle_gamma 89.95417000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 86.37495999 _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 0.29417239 0.42494576 0.67381519 1 C C1 1 -0.03100487 0.36279846 0.34719893 1 C C2 1 0.04480036 0.51238519 0.92185690 1 C C3 1 0.51660571 -0.14142691 0.39081324 1 C C4 1 0.79346127 0.42401922 0.17335003 1 C C5 1 0.21609055 0.45032051 0.09567281 1 C C6 1 0.71562198 0.45025491 0.59532714 1 C C7 1 1.00274798 0.01480386 0.37728092 1 C C8 1 0.47117527 0.36459842 0.84812826 1 C C9 1 0.02144527 0.86051754 -0.10707556 1 C C10 1 0.50714115 1.01669106 0.87887460 1 C C11 1 0.54283082 0.51066909 0.42107825 1

C-170910-1502-65

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48100000 _cell_length_b 7.61141000 _cell_length_c 4.43030000 _cell_angle_alpha 133.69751000 _cell_angle_beta 124.06104000 _cell_angle_gamma 80.57198000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 46.50332885 _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 0.70125695 0.55481993 0.18694241 1 C C1 1 0.13040255 0.24590193 -0.03799544 1 C C2 1 0.92532733 0.77911213 1.02320496 1 C C3 1 0.44018604 0.55472117 0.42574320 1 C C4 1 0.90635401 1.02153566 1.12565398 1 C C5 1 0.16721578 0.02154973 -0.11348932 1 C C6 1 0.39146802 0.24602190 -0.27678429 1 C C7 1 0.66445493 0.77910675 1.26231290 1

C-106833-6336-49

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43067000 _cell_length_b 5.69162000 _cell_length_c 4.20500000 _cell_angle_alpha 96.19860000 _cell_angle_beta 90.19530000 _cell_angle_gamma 99.84146000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 56.96850361 _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 0.38367503 0.82589346 0.48134317 1 C C1 1 0.55957645 0.31752270 0.53203775 1 C C2 1 0.05957645 0.31752270 1.03203775 1 C C3 1 -0.11632497 -0.17410654 -0.01865683 1 C C4 1 0.05946883 0.31896430 0.69913384 1 C C5 1 0.88378265 0.82445186 0.31424708 1 C C6 1 0.38378265 0.82445186 0.81424708 1 C C7 1 0.55946883 0.31896430 0.19913384 1

C-96672-9795-46

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.42900000 _cell_length_b 5.51128000 _cell_length_c 3.21510000 _cell_angle_alpha 90.76883000 _cell_angle_beta 89.18030000 _cell_angle_gamma 102.35882000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 42.03615528 _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 0.62052332 0.23521493 0.19558245 1 C C1 1 0.73060907 0.45599242 0.96916809 1 C C2 1 0.95412459 0.90204966 0.52959248 1 C C3 1 0.28693700 0.56780641 -0.14045573 1 C C4 1 0.06401291 0.12277732 0.30293538 1 C C5 1 0.39783051 0.79015706 0.63898193 1

C-142787-7243-45

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.52285000 _cell_length_b 4.45382000 _cell_length_c 4.30695000 _cell_angle_alpha 103.10617000 _cell_angle_beta 85.37761000 _cell_angle_gamma 82.46540000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 46.42070024 _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 0.20265479 0.20437813 0.27689436 1 C C1 1 1.15200947 0.11598157 0.59546267 1 C C2 1 0.74130574 0.08397886 1.07657299 1 C C3 1 0.25074940 0.54556152 0.30789764 1 C C4 1 0.10127891 0.77544334 0.56443548 1 C C5 1 0.91376428 0.74376319 0.89756817 1 C C6 1 0.43818122 0.57659785 -0.02538925 1 C C7 1 0.61325909 0.23668684 0.79565985 1

C-176663-4376-39

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.45431000 _cell_length_b 4.59264000 _cell_length_c 5.35971000 _cell_angle_alpha 84.36274000 _cell_angle_beta 89.93751000 _cell_angle_gamma 74.49753000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 57.91397791 _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 0.45159421 0.17675746 0.76479503 1 C C1 1 0.65227897 0.77263295 1.13992968 1 C C2 1 0.60972628 0.86399662 0.85805101 1 C C3 1 0.82758578 0.42185583 0.10694142 1 C C4 1 0.39053500 0.29217970 0.49474940 1 C C5 1 0.33828657 0.40295543 0.94131690 1 C C6 1 0.22136827 0.63172866 0.51301248 1 C C7 1 1.10983529 0.85779575 0.28630224 1 C C8 1 0.19226396 0.69908284 0.77264074 1 C C9 1 0.93831796 0.20085096 0.34442739 1

C-106877-349-46

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43919000 _cell_length_b 6.01074000 _cell_length_c 6.24535000 _cell_angle_alpha 61.80259000 _cell_angle_beta 89.94159000 _cell_angle_gamma 78.29434000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 78.54168026 _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 0.49824406 0.14849290 0.89518460 1 C C1 1 0.25874764 0.62550197 0.47079370 1 C C2 1 0.28080195 0.58398277 0.27080471 1 C C3 1 1.03419582 1.08584110 0.43046249 1 C C4 1 0.03889392 0.06776786 0.84270662 1 C C5 1 1.11970457 -0.09084225 0.70784123 1 C C6 1 -0.29500733 0.73711858 0.74973642 1 C C7 1 0.79765740 0.54825797 0.18454321 1 C C8 1 0.83375189 0.47894482 0.98758658 1 C C9 1 0.51188066 0.12786994 0.30737658 1 C C10 1 0.73870390 0.66578699 0.55394711 1 C C11 1 0.42008422 0.30691515 1.02982735 1

C-193913-8104-43

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.49029000 _cell_length_b 3.59301000 _cell_length_c 4.35291000 _cell_angle_alpha 95.69931000 _cell_angle_beta 106.61085000 _cell_angle_gamma 69.67974000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 35.00014193 _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 0.42299517 0.31920791 0.61629117 1 C C1 1 0.60412087 0.57936213 0.24040003 1 C C2 1 0.31474112 0.94998774 0.03441598 1 C C3 1 0.70936989 -0.05034660 0.82222197 1 C C4 1 0.23351551 0.31974606 0.24020470 1 C C5 1 0.79248384 0.57914795 0.61638956 1

C-136258-6886-20

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.50936000 _cell_length_b 4.97783000 _cell_length_c 6.91235000 _cell_angle_alpha 130.18729000 _cell_angle_beta 111.24681000 _cell_angle_gamma 90.08277000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 58.02384655 _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 0.06781569 0.59639284 0.68825948 1 C C1 1 0.26153539 1.01689468 0.87938001 1 C C2 1 0.09351352 0.12356091 0.71114251 1 C C3 1 0.23522454 0.48952029 0.85616721 1 C C4 1 0.11306515 1.04568186 0.23190204 1 C C5 1 0.55899190 0.83102802 0.17906747 1 C C6 1 0.21663412 0.56744465 0.33583175 1 C C7 1 0.94293158 0.15604252 1.06054773 1 C C8 1 0.77043466 0.78200841 0.38852076 1 C C9 1 0.38672137 0.45711403 0.50718185 1

C-157693-2980-15

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.44200000 _cell_length_b 5.41605000 _cell_length_c 5.15293000 _cell_angle_alpha 78.48269000 _cell_angle_beta 118.26063000 _cell_angle_gamma 89.99515000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 58.46573657 _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 0.21043399 0.13095304 0.60479028 1 C C1 1 0.87861444 -0.00412351 0.77289107 1 C C2 1 0.45149276 0.74907466 0.34477297 1 C C3 1 0.71459340 0.42669106 1.10988694 1 C C4 1 0.24285752 0.01071905 0.13704897 1 C C5 1 0.83707034 0.14677052 0.23139626 1 C C6 1 0.20753390 0.39870326 0.60130238 1 C C7 1 -0.07138643 0.58416315 0.32054332 1 C C8 1 0.41086280 0.56418499 0.80625344 1 C C9 1 0.80629888 0.73577578 0.70134777 1

C-9622-7780-8

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43644000 _cell_length_b 5.79754000 _cell_length_c 8.02344000 _cell_angle_alpha 52.97977000 _cell_angle_beta 90.09819000 _cell_angle_gamma 78.16606000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 87.42134150 _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 0.43133206 0.49408387 0.32615129 1 C C1 1 0.64879657 0.04171086 0.45570010 1 C C2 1 -0.01587171 0.37982466 0.62620279 1 C C3 1 0.50930139 0.32741775 0.23583404 1 C C4 1 0.20260086 0.93480512 0.56401289 1 C C5 1 1.07615167 0.18755553 0.03425508 1 C C6 1 0.58107453 0.17766323 0.95088748 1 C C7 1 0.29819142 0.74680671 0.78623003 1 C C8 1 0.85035261 0.64374225 0.89503468 1 C C9 1 0.98974519 0.36390686 0.11730096 1 C C10 1 0.52661392 0.29401229 0.73716043 1 C C11 1 0.92894198 0.49936676 0.41174772 1

C-141061-9666-15

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.90879000 _cell_length_b 4.81706000 _cell_length_c 3.63823000 _cell_angle_alpha 67.82719000 _cell_angle_beta 110.46375000 _cell_angle_gamma 91.75755000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 43.92685170 _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 -0.01012520 0.90607598 1.01265670 1 C C1 1 0.98558619 0.71536101 0.79771328 1 C C2 1 -0.01863322 0.21523364 0.73624959 1 C C3 1 0.98462512 0.40607904 -0.04931824 1 C C4 1 -0.01452137 0.90673601 0.39160587 1 C C5 1 -0.01575322 0.21468822 0.35664530 1

C-152601-7805-26

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.42959000 _cell_length_b 2.42915000 _cell_length_c 8.47313000 _cell_angle_alpha 97.69787000 _cell_angle_beta 90.33965000 _cell_angle_gamma 120.01014000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 42.75748173 _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 0.63885136 0.02427311 0.75843248 1 C C1 1 0.53365744 0.80734872 0.41663584 1 C C2 1 0.44699853 0.56424738 0.08766127 1 C C3 1 0.78019499 0.23052490 0.08702698 1 C C4 1 0.97208148 0.69092358 0.75824242 1 C C5 1 0.20020919 0.14083012 0.41681411 1

C-80157-890-25

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.37516000 _cell_length_b 4.18985000 _cell_length_c 5.93447000 _cell_angle_alpha 121.17027000 _cell_angle_beta 126.27781000 _cell_angle_gamma 75.62132000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 57.68267753 _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 0.70548510 -0.05818634 0.86606286 1 C C1 1 0.80232850 0.57250299 0.73138189 1 C C2 1 0.25197364 0.44344020 0.89209690 1 C C3 1 0.25525420 1.07031831 0.70496222 1 C C4 1 0.70408704 0.57446970 0.18315819 1 C C5 1 0.80287315 0.93954238 0.41377604 1 C C6 1 0.49721577 0.25815316 0.42012655 1 C C7 1 0.01064340 0.25710669 0.17727125 1

C-113064-8679-51

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43136000 _cell_length_b 4.86369000 _cell_length_c 5.65719000 _cell_angle_alpha 89.71518000 _cell_angle_beta 92.69344000 _cell_angle_gamma 59.79950000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 57.72273732 _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 0.73380872 0.69153976 0.78977060 1 C C1 1 0.73380872 0.19153976 0.78977060 1 C C2 1 0.54968426 -0.01061717 0.28887838 1 C C3 1 0.54968426 0.48938283 0.28887838 1 C C4 1 0.40039221 1.02453622 0.79015560 1 C C5 1 0.21618796 0.32241049 0.28908531 1 C C6 1 0.21618796 0.82241049 0.28908531 1 C C7 1 0.40039221 0.52453622 0.79015560 1

C-142803-3273-22

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47426000 _cell_length_b 5.76703000 _cell_length_c 4.87109000 _cell_angle_alpha 94.73100000 _cell_angle_beta 94.22171000 _cell_angle_gamma 96.93155000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 68.51734816 _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 0.80421314 0.48227058 0.22699406 1 C C1 1 1.32738902 0.86715760 0.46297028 1 C C2 1 0.48698180 -0.08538609 0.83801816 1 C C3 1 0.29234560 0.48373797 0.05706094 1 C C4 1 0.07514698 0.03996534 -0.04383292 1 C C5 1 0.80064554 0.58477336 0.69190569 1 C C6 1 0.21222758 1.08676719 0.28645376 1 C C7 1 1.20118716 0.27341909 0.83998080 1 C C8 1 0.74451671 0.23989677 0.36618504 1 C C9 1 -0.28394196 0.32130097 0.67059554 1 C C10 1 0.80671361 0.70662754 0.43502010 1 C C11 1 0.35582402 0.66018277 0.85138795 1

C-134183-9440-50

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.49438000 _cell_length_b 3.42165000 _cell_length_c 7.20777000 _cell_angle_alpha 61.76176000 _cell_angle_beta 80.06961000 _cell_angle_gamma 68.61762000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 50.46579052 _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 1.23145139 0.91141156 0.51923814 1 C C1 1 0.01171667 0.41293819 0.46407800 1 C C2 1 0.81751838 0.39847701 0.85867077 1 C C3 1 0.01110373 0.85831265 0.01912274 1 C C4 1 0.42497757 0.69168824 0.35869617 1 C C5 1 0.42479809 -0.07411707 0.12487858 1 C C6 1 0.81796561 0.63248198 0.62484247 1 C C7 1 0.23125017 0.46636244 -0.03579506 1

C-193918-9298-26

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.70825000 _cell_length_b 4.97612000 _cell_length_c 4.68876000 _cell_angle_alpha 96.17847000 _cell_angle_beta 102.62894000 _cell_angle_gamma 118.92033000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C14 _cell_volume 90.85200394 _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 0.83735417 0.60992685 0.58079636 1 C C1 1 0.41480206 0.77599449 1.09345989 1 C C2 1 0.88033288 0.18560646 0.60946682 1 C C3 1 0.06433560 0.19673207 0.43316627 1 C C4 1 0.10795582 0.77203608 0.46171635 1 C C5 1 0.53073917 0.60497345 0.94946883 1 C C6 1 -0.00639396 0.11326500 0.89111307 1 C C7 1 0.37390727 0.24449867 0.90822513 1 C C8 1 0.62662235 0.26137698 0.47373251 1 C C9 1 0.15797823 0.62208892 0.22862069 1 C C10 1 0.78653376 0.75973811 0.81345621 1 C C11 1 0.57127914 0.13672144 0.13414606 1 C C12 1 0.95126751 0.26811220 0.15118181 1 C C13 1 0.31799009 0.12096758 0.56845722 1

C-134208-315-61

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48302000 _cell_length_b 5.45095000 _cell_length_c 5.97407000 _cell_angle_alpha 65.84933000 _cell_angle_beta 101.90356000 _cell_angle_gamma 89.87333000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 71.85370470 _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 0.75502338 0.37066839 0.61729761 1 C C1 1 0.09230849 0.07458882 0.29095371 1 C C2 1 0.73627986 0.66686340 0.58621613 1 C C3 1 0.41902919 0.41724788 0.94622262 1 C C4 1 1.07343533 0.62020385 0.25735733 1 C C5 1 0.40001273 0.96292716 -0.08753519 1 C C6 1 0.33263653 0.25405551 0.77323780 1 C C7 1 0.55974884 0.23235329 0.22769140 1 C C8 1 0.87687805 0.59411853 0.86417013 1 C C9 1 0.15859496 0.78355704 0.43045980 1 C C10 1 0.93300024 0.80513982 -0.02393665 1 C C11 1 0.61638110 0.44329961 0.33965211 1

C-193944-7687-35

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.46288000 _cell_length_b 3.38999000 _cell_length_c 6.09028000 _cell_angle_alpha 60.19677000 _cell_angle_beta 78.32881000 _cell_angle_gamma 68.73906000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 41.10482856 _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 0.69599750 0.22998017 0.62209549 1 C C1 1 0.65668097 1.02466471 0.89752782 1 C C2 1 0.29084769 0.16640205 0.49606135 1 C C3 1 0.11285583 0.71935429 0.29945030 1 C C4 1 1.14100111 -0.07073314 0.02390038 1 C C5 1 0.51899389 0.78229972 0.42550516 1

C-142751-9264-15

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.51156000 _cell_length_b 6.00837000 _cell_length_c 4.85905000 _cell_angle_alpha 82.47139000 _cell_angle_beta 107.73047000 _cell_angle_gamma 96.61994000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 69.01891810 _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 0.37763881 0.97422738 0.14867154 1 C C1 1 0.55442199 0.64486170 1.00111188 1 C C2 1 0.99051673 0.48832814 1.00579433 1 C C3 1 0.21252011 0.46408431 0.53781226 1 C C4 1 0.71865059 0.13914383 0.68180055 1 C C5 1 0.80248947 0.38725479 0.71548210 1 C C6 1 0.85385612 0.82212328 0.21141352 1 C C7 1 0.52856417 0.17549135 0.32923723 1 C C8 1 1.12693518 0.70700545 0.49253034 1 C C9 1 0.26036076 1.02203467 0.80934958 1 C C10 1 0.04629562 0.32412470 0.27803858 1 C C11 1 0.29204235 0.79255799 0.74029329 1

C-193948-359-27

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.43244000 _cell_length_b 6.07973000 _cell_length_c 4.70225000 _cell_angle_alpha 70.55927000 _cell_angle_beta 69.55005000 _cell_angle_gamma 88.94450000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C14 _cell_volume 86.16819835 _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 0.32642479 0.56297215 0.47600098 1 C C1 1 0.68990356 0.92347710 0.07034119 1 C C2 1 0.40850984 0.80628661 0.93060433 1 C C3 1 1.13449461 1.00045043 0.82684338 1 C C4 1 0.71740638 0.73455025 0.36333770 1 C C5 1 0.91399301 0.32305538 0.02652409 1 C C6 1 0.70853459 0.71859627 0.69221927 1 C C7 1 0.11206217 0.61199165 0.24199690 1 C C8 1 0.48751833 0.33069474 0.53491379 1 C C9 1 0.93579464 0.34961015 0.32607709 1 C C10 1 0.28911825 0.20574896 0.89420600 1 C C11 1 0.52038469 0.14598867 0.12389844 1 C C12 1 0.95956244 0.55101090 0.76658966 1 C C13 1 0.23485709 0.17348133 0.45084068 1

C-28238-1215-25

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48269000 _cell_length_b 4.26726000 _cell_length_c 6.07004000 _cell_angle_alpha 117.72024000 _cell_angle_beta 89.99553000 _cell_angle_gamma 90.00475000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 56.92708707 _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 0.75870341 0.04135491 0.69496741 1 C C1 1 0.25910319 0.45929583 0.08877289 1 C C2 1 0.25928952 0.20568560 0.42189601 1 C C3 1 0.75890894 0.74232404 0.76203928 1 C C4 1 0.25869848 0.27209980 0.80586817 1 C C5 1 0.75919472 0.99603391 0.42884135 1 C C6 1 0.75922649 0.92995742 0.04543559 1 C C7 1 0.25926699 0.16037193 0.15573260 1 C C8 1 0.25888653 0.51531843 0.68119861 1 C C9 1 0.75918322 0.68657083 0.17009307 1

C-13677-4233-52

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48519000 _cell_length_b 4.68090000 _cell_length_c 4.08537000 _cell_angle_alpha 83.35469000 _cell_angle_beta 90.00072000 _cell_angle_gamma 74.60754000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 45.48883225 _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 0.05123001 -0.15247783 0.49899360 1 C C1 1 0.55195264 0.84546861 0.27303400 1 C C2 1 0.88206565 0.18805760 0.56755810 1 C C3 1 0.66760575 0.61721534 0.03095694 1 C C4 1 0.16906689 0.61479250 0.80548004 1 C C5 1 0.39517095 0.15910433 0.09241667 1 C C6 1 0.82322742 0.30373840 0.21201759 1 C C7 1 0.33957499 0.27397564 0.73675005 1

C-126169-9026-34

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47862000 _cell_length_b 5.86863000 _cell_length_c 8.00059000 _cell_angle_alpha 51.70985000 _cell_angle_beta 72.07258000 _cell_angle_gamma 77.83358000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C14 _cell_volume 86.87647084 _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 0.20552503 1.06909749 0.63634057 1 C C1 1 0.29980117 0.47477654 0.84323332 1 C C2 1 0.61441828 0.72782250 0.40396959 1 C C3 1 0.43826586 0.21214600 0.83699938 1 C C4 1 0.38322000 0.89925940 1.04876121 1 C C5 1 1.04819110 0.26465237 0.69916177 1 C C6 1 0.78107648 0.86430921 0.16960936 1 C C7 1 0.55296478 0.69492914 0.97988654 1 C C8 1 0.04709243 0.60138745 0.53380456 1 C C9 1 0.72039927 0.90103320 0.70581465 1 C C10 1 1.09400343 0.51017088 0.03287597 1 C C11 1 -0.15145525 0.63905042 0.71261044 1 C C12 1 0.04790333 0.20539491 0.23428568 1 C C13 1 0.58977541 0.05459210 0.26803186 1

C-106837-6296-53

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48435000 _cell_length_b 3.82438000 _cell_length_c 5.98274000 _cell_angle_alpha 59.61632000 _cell_angle_beta 77.95826000 _cell_angle_gamma 71.02118000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 46.30216781 _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 1.07442336 0.70950320 0.69811134 1 C C1 1 0.56301335 0.28464097 0.14294074 1 C C2 1 1.11136685 0.35556952 0.97774312 1 C C3 1 0.31320880 0.00977744 0.92001311 1 C C4 1 0.35058010 0.65599907 1.19948850 1 C C5 1 -0.13830577 1.08043829 0.75492173 1 C C6 1 0.68688507 0.59243210 0.59208742 1 C C7 1 0.73842124 0.77231431 0.30567594 1

C-142775-4731-31

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.45655000 _cell_length_b 3.66110000 _cell_length_c 6.48490000 _cell_angle_alpha 79.33027000 _cell_angle_beta 100.88898000 _cell_angle_gamma 70.39711000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 51.96997678 _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 0.68084765 0.69994909 0.95070816 1 C C1 1 0.28231825 0.81914854 0.27359841 1 C C2 1 0.43345508 -0.05447019 0.70096721 1 C C3 1 0.83436137 0.81870128 0.37844711 1 C C4 1 0.26276547 0.34153783 0.75314634 1 C C5 1 0.85383820 0.30445436 0.89860312 1 C C6 1 0.14483197 0.85769510 0.03743489 1 C C7 1 -0.03239050 0.78820218 0.61386105 1

C-145397-8330-33

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.44791000 _cell_length_b 3.37262000 _cell_length_c 8.01432000 _cell_angle_alpha 109.56736000 _cell_angle_beta 72.14375000 _cell_angle_gamma 111.39830000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 56.74919516 _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 0.23177856 0.22562143 0.23948482 1 C C1 1 0.00134316 -0.19516777 0.75987057 1 C C2 1 0.32785114 0.69629586 0.37982999 1 C C3 1 0.54825357 0.71662870 0.66809943 1 C C4 1 0.90292630 -0.00773467 0.95137269 1 C C5 1 0.35919633 1.08426666 0.04251724 1 C C6 1 0.67875864 0.58145814 0.47127114 1 C C7 1 0.58247060 0.11235246 0.33189363 1

C-90813-2847-52

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.26916000 _cell_length_b 4.20409000 _cell_length_c 3.70171000 _cell_angle_alpha 111.61403000 _cell_angle_beta 76.26628000 _cell_angle_gamma 119.26905000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 53.74628062 _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 0.72844077 0.31348615 0.26651638 1 C C1 1 0.14547536 0.08537057 0.81016687 1 C C2 1 0.80965388 0.38542779 0.66594875 1 C C3 1 0.48228681 0.45417373 0.89720857 1 C C4 1 0.14675978 0.75388859 0.75103740 1 C C5 1 0.48485017 0.72452806 0.71082598 1 C C6 1 0.80729225 0.11491823 0.85168364 1 C C7 1 0.56354419 0.52558348 0.29619101 1

C-134166-3936-11

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.45701000 _cell_length_b 3.66348000 _cell_length_c 6.45881000 _cell_angle_alpha 98.33442000 _cell_angle_beta 79.06539000 _cell_angle_gamma 70.44914000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 52.40789630 _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 1.16310125 0.57507033 0.13596336 1 C C1 1 0.87665759 1.01039755 0.27250016 1 C C2 1 0.74910678 0.54908436 0.98952402 1 C C3 1 0.73521459 0.05292566 0.50956554 1 C C4 1 0.57142157 0.95120051 0.94052647 1 C C5 1 0.33902138 0.17394582 0.18565847 1 C C6 1 0.17535584 0.06821110 0.61587623 1 C C7 1 0.03463809 0.11339706 0.85316266 1

C-47620-4862-38

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.46424000 _cell_length_b 4.06159000 _cell_length_c 6.90848000 _cell_angle_alpha 100.38287000 _cell_angle_beta 80.00945000 _cell_angle_gamma 88.15170000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 66.83742975 _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 0.47640177 0.76945525 0.13890498 1 C C1 1 0.53210384 0.64182620 0.34727258 1 C C2 1 0.93710572 0.00415131 0.13918481 1 C C3 1 0.15423265 0.31475742 0.66725314 1 C C4 1 0.62454249 0.50079154 0.75268968 1 C C5 1 0.04328020 0.22094694 0.98046284 1 C C6 1 0.16551937 0.02423672 0.76704134 1 C C7 1 0.68032772 0.25945120 0.34171967 1 C C8 1 0.53241866 0.45020513 0.97748656 1 C C9 1 0.96793350 0.80142647 0.46060591 1 C C10 1 0.12653703 0.17319599 0.45208600 1 C C11 1 -0.28264066 0.82856764 0.69516931 1

C-9624-7158-41

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.46575000 _cell_length_b 3.36457000 _cell_length_c 5.59466000 _cell_angle_alpha 87.57793000 _cell_angle_beta 102.74371000 _cell_angle_gamma 101.04721000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 44.43211929 _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 0.53681064 0.42644328 0.75880562 1 C C1 1 0.77822174 0.42660808 0.23899757 1 C C2 1 0.61031539 0.65602148 -0.00125745 1 C C3 1 0.96240729 0.15786200 0.75879449 1 C C4 1 0.65928398 0.79348424 0.57890393 1 C C5 1 1.13042925 0.92775471 -0.00136626 1 C C6 1 0.20385343 1.15798439 0.23887849 1 C C7 1 0.07921768 0.79363663 0.41862141 1

C-106083-2333-69

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.44698000 _cell_length_b 7.52269000 _cell_length_c 9.42424000 _cell_angle_alpha 100.33360000 _cell_angle_beta 105.05613000 _cell_angle_gamma 99.41347000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C24 _cell_volume 160.72466037 _cell_formula_units_Z 24 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C C0 1 0.96344611 0.87558494 0.13588154 1 C C1 1 1.19178511 0.17162673 0.71637572 1 C C2 1 0.36854400 0.18411124 -0.11397203 1 C C3 1 0.16759183 0.64583942 0.95347520 1 C C4 1 0.82336613 0.51226249 0.67481322 1 C C5 1 0.21384148 0.83445549 0.90634899 1 C C6 1 0.49781240 0.67793513 0.26785030 1 C C7 1 0.72739247 0.38482706 0.15001964 1 C C8 1 0.25686488 0.52001687 0.60316921 1 C C9 1 -0.12815072 0.58925304 0.18683665 1 C C10 1 0.05689252 0.84694654 0.74468956 1 C C11 1 0.16261762 0.59163511 0.47335935 1 C C12 1 -0.06994507 0.14184846 -0.03142363 1 C C13 1 0.62378942 0.63217112 0.41444363 1 C C14 1 -0.15411570 0.93838643 -0.01447649 1 C C15 1 0.14301239 0.29645041 0.10956462 1 C C16 1 0.39277394 0.35415623 0.82570824 1 C C17 1 0.78585502 1.01389739 0.38971229 1 C C18 1 0.37952330 0.04757900 0.46678535 1 C C19 1 0.77584670 0.66730495 0.05066081 1 C C20 1 0.56680970 1.08190206 0.63732053 1 C C21 1 0.56777606 0.88695445 0.23523052 1 C C22 1 0.95019219 0.46790308 0.82530652 1 C C23 1 0.52955150 0.90047976 0.69091676 1

C-13669-3058-8

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.34288000 _cell_length_b 3.23625000 _cell_length_c 5.76055000 _cell_angle_alpha 92.77291000 _cell_angle_beta 128.80592000 _cell_angle_gamma 105.54459000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 58.20629896 _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 1.01094599 0.58293420 0.74506247 1 C C1 1 0.01318934 0.58106794 0.29460620 1 C C2 1 0.14196685 0.71151622 0.58467381 1 C C3 1 0.64542650 0.21509413 0.06226090 1 C C4 1 0.51685194 0.08476335 0.77216429 1 C C5 1 0.32998489 0.89697732 0.29938788 1 C C6 1 0.64798877 0.21285134 0.61172739 1 C C7 1 0.32911810 0.89862851 1.05752517 1

C-13659-6798-35

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.45350000 _cell_length_b 5.56449000 _cell_length_c 7.84000000 _cell_angle_alpha 102.56255000 _cell_angle_beta 98.34952000 _cell_angle_gamma 115.21837000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 91.02138414 _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 0.02190869 0.02501192 0.09771714 1 C C1 1 0.44803679 0.84932887 0.31814212 1 C C2 1 0.10679515 0.25377423 0.81739001 1 C C3 1 0.91305947 0.70332123 0.56028111 1 C C4 1 1.02288001 0.43006593 0.30671742 1 C C5 1 0.23994945 0.44429191 0.72324045 1 C C6 1 0.80904073 0.54150719 0.67188475 1 C C7 1 0.37697265 0.31133446 0.24468024 1 C C8 1 0.37363083 0.71000496 0.46059528 1 C C9 1 -0.03808366 -0.10345583 0.24524923 1 C C10 1 0.54451134 1.16124830 0.87241373 1 C C11 1 0.46722587 1.01848064 -0.00476787 1

C-47620-4862-11

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48731000 _cell_length_b 3.87758000 _cell_length_c 7.87328000 _cell_angle_alpha 64.53312000 _cell_angle_beta 99.09142000 _cell_angle_gamma 89.99849000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 67.49909759 _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 0.32161242 0.76874224 0.02120579 1 C C1 1 0.79238921 -0.00683982 0.96226172 1 C C2 1 1.01953169 0.82953582 0.40409402 1 C C3 1 -0.16936899 0.27082699 0.03796812 1 C C4 1 0.93608540 0.23083267 0.23987816 1 C C5 1 0.51877679 0.58803779 0.40275730 1 C C6 1 0.68902500 0.28885904 0.74698977 1 C C7 1 1.18753750 0.53015497 0.74396028 1 C C8 1 0.28458651 0.49068037 0.94559103 1 C C9 1 0.43445137 0.47223037 0.23681152 1 C C10 1 0.60799475 1.17201018 0.58174574 1 C C11 1 0.10727806 0.93064369 0.58043364 1

C-40116-9251-38

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.27933000 _cell_length_b 3.27836000 _cell_length_c 5.57298000 _cell_angle_alpha 90.18373000 _cell_angle_beta 90.18325000 _cell_angle_gamma 81.09552000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 59.19150399 _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 0.16991315 0.61192289 0.71347773 1 C C1 1 0.80971873 0.97308724 0.71345648 1 C C2 1 0.32062786 0.43866939 0.94701366 1 C C3 1 0.53663530 0.70290841 0.57061877 1 C C4 1 0.63720371 0.12217389 0.94703445 1 C C5 1 0.14504050 0.58714307 0.18083962 1 C C6 1 0.89902688 0.34080911 0.57054206 1 C C7 1 0.78337565 0.94828528 0.18100562 1 C C8 1 1.05424549 0.21993568 0.32358988 1 C C9 1 0.41566253 0.85792324 0.32364914 1

C-72703-290-31

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47495000 _cell_length_b 4.24805000 _cell_length_c 3.72191000 _cell_angle_alpha 115.99045000 _cell_angle_beta 90.01192000 _cell_angle_gamma 89.99808000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 35.17364626 _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 0.51444406 0.92859738 0.05729724 1 C C1 1 0.51503360 0.92845744 0.64872764 1 C C2 1 0.01456754 0.42768219 0.60235574 1 C C3 1 0.51455947 0.20632320 0.49171646 1 C C4 1 0.01491915 0.70561755 0.44584915 1 C C5 1 1.01444157 0.70557604 0.03720247 1