Datasets:

albertvillanova

/

carbon_24

like 0

C-34643-7107-8

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48720000 _cell_length_b 4.06173000 _cell_length_c 4.69299000 _cell_angle_alpha 106.03009000 _cell_angle_beta 89.99709000 _cell_angle_gamma 90.00534000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 45.56669798 _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 0.38801331 0.82572484 0.11231173 1 C C1 1 0.88814628 0.25260137 0.88320077 1 C C2 1 -0.11203424 0.59309231 0.46558080 1 C C3 1 1.38804051 0.79425061 0.57964611 1 C C4 1 0.38830012 0.05959603 0.42072305 1 C C5 1 0.88827072 0.26070388 0.53492281 1 C C6 1 0.38797022 0.02745001 0.88801441 1 C C7 1 -0.11200772 0.60099656 0.11736063 1

C-90863-258-62

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43067000 _cell_length_b 4.01816000 _cell_length_c 6.68828000 _cell_angle_alpha 107.68342000 _cell_angle_beta 112.46028000 _cell_angle_gamma 89.17931000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 57.13053366 _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 0.46988633 0.70215569 0.46613050 1 C C1 1 0.71984280 0.20219813 0.21608491 1 C C2 1 0.80186612 0.37034366 0.79819596 1 C C3 1 1.05198658 0.87018259 0.54836965 1 C C4 1 0.21976586 0.20231676 0.71595680 1 C C5 1 0.30203369 0.37012048 0.29842222 1 C C6 1 -0.03028124 0.70237887 -0.03409577 1 C C7 1 0.55190964 0.87030123 0.04824154 1

C-106079-687-70

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47724000 _cell_length_b 6.99908000 _cell_length_c 8.52802000 _cell_angle_alpha 107.12307000 _cell_angle_beta 92.87543000 _cell_angle_gamma 92.26928000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C24 _cell_volume 140.90113364 _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 0.81671542 0.09900125 0.62117844 1 C C1 1 0.63644739 0.76315582 0.47693616 1 C C2 1 0.52856316 0.61998911 0.74708013 1 C C3 1 0.07188916 0.67838754 0.09006460 1 C C4 1 0.65068331 -0.02920662 0.43661383 1 C C5 1 0.05406480 0.04385702 0.19214617 1 C C6 1 0.48315675 0.40442779 0.67892672 1 C C7 1 0.05141129 0.36201341 0.05385045 1 C C8 1 0.54187828 0.48996980 0.85533792 1 C C9 1 0.05558072 0.49740279 -0.05140144 1 C C10 1 1.05983885 0.28040332 0.42908716 1 C C11 1 0.99109086 0.91172041 0.89515096 1 C C12 1 0.02157022 0.86133787 0.05836163 1 C C13 1 1.04255786 0.73036101 0.74118431 1 C C14 1 0.46860155 0.03943027 -0.11990274 1 C C15 1 0.56795339 0.34372593 0.35144206 1 C C16 1 1.11722645 0.04156375 0.36596878 1 C C17 1 0.53484067 0.23395556 0.03365554 1 C C18 1 0.60411673 0.56167559 0.32418656 1 C C19 1 0.95974891 0.30634546 0.60647781 1 C C20 1 0.15694276 0.80036750 0.59058635 1 C C21 1 0.55439836 0.16861171 0.18445360 1 C C22 1 1.08561280 0.55643565 0.21552504 1 C C23 1 0.32735420 0.03278695 0.69265205 1

C-141065-1801-9

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48683000 _cell_length_b 4.30387000 _cell_length_c 4.30384000 _cell_angle_alpha 131.80294000 _cell_angle_beta 106.79584000 _cell_angle_gamma 73.20536000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 32.57231385 _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 0.92523340 0.58829699 0.42580448 1 C C1 1 1.09177552 0.17150896 0.34235059 1 C C2 1 0.75831661 0.50483918 1.00901939 1 C C3 1 0.59177449 0.92162722 0.09247328 1 C C4 1 0.42524266 0.83817251 0.67568132 1 C C5 1 0.25830735 0.25496366 0.75914255 1

C-53836-3159-33

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.74048000 _cell_length_b 4.80994000 _cell_length_c 4.80762000 _cell_angle_alpha 44.23486000 _cell_angle_beta 87.67411000 _cell_angle_gamma 88.02625000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 44.17055166 _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 0.81805418 0.44786209 0.55791514 1 C C1 1 0.81774857 0.82958613 0.17630409 1 C C2 1 0.81813142 -0.11216532 0.61717331 1 C C3 1 0.81816598 0.10159476 0.21225651 1 C C4 1 0.81814843 0.48327046 0.83062782 1 C C5 1 0.81791132 0.04310027 0.77147462 1

C-106833-6336-28

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.50520000 _cell_length_b 4.25075000 _cell_length_c 4.80814000 _cell_angle_alpha 116.20636000 _cell_angle_beta 89.93611000 _cell_angle_gamma 90.10420000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 45.93863856 _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 0.58440414 0.74635154 0.74961900 1 C C1 1 0.08427808 -0.15462934 -0.05350417 1 C C2 1 0.58387349 0.72066605 0.43005984 1 C C3 1 0.08325586 0.47820166 0.94633359 1 C C4 1 0.08352888 0.50498594 0.26667056 1 C C5 1 0.58346380 0.08676435 0.43023707 1 C C6 1 1.08385652 0.13875235 0.26652600 1 C C7 1 0.58328283 0.38025274 0.74953092 1

C-73657-5503-4

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48183000 _cell_length_b 3.66758000 _cell_length_c 5.57179000 _cell_angle_alpha 70.73719000 _cell_angle_beta 77.12091000 _cell_angle_gamma 90.00791000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 46.52257927 _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 0.39377795 0.42833443 0.68766909 1 C C1 1 0.78489352 0.81597725 0.91160359 1 C C2 1 0.66164670 0.43311652 0.15485568 1 C C3 1 0.28498853 0.05513703 0.91133628 1 C C4 1 -0.10617295 0.66725968 0.68742461 1 C C5 1 1.16169890 0.19447500 0.15480498 1 C C6 1 0.54848057 0.58251846 0.37898023 1 C C7 1 0.04843209 0.82077354 0.37901744 1

C-193936-350-28

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48154000 _cell_length_b 3.68918000 _cell_length_c 4.84087000 _cell_angle_alpha 122.57164000 _cell_angle_beta 75.14734000 _cell_angle_gamma 109.67322000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 35.00928488 _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 0.40102352 0.45190537 0.00969662 1 C C1 1 -0.11853332 0.63398072 0.23119239 1 C C2 1 0.62590378 0.69114198 0.80288503 1 C C3 1 0.65967344 0.39485207 0.43783310 1 C C4 1 0.08135975 0.10721378 0.30690738 1 C C5 1 1.20445884 -0.02147673 0.93357698 1

C-92134-5968-10

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48224000 _cell_length_b 3.72842000 _cell_length_c 4.58448000 _cell_angle_alpha 90.02330000 _cell_angle_beta 122.78127000 _cell_angle_gamma 89.99150000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 35.67157096 _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 0.60705606 0.28052366 0.38545114 1 C C1 1 0.10697053 1.04260761 0.38530134 1 C C2 1 0.01633331 0.28031141 0.79443685 1 C C3 1 0.80959568 0.77627677 0.08959171 1 C C4 1 0.30980060 0.54647597 0.08976631 1 C C5 1 0.51602553 0.04246869 0.79424535 1

C-92154-4888-33

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.23429000 _cell_length_b 2.47287000 _cell_length_c 6.10854000 _cell_angle_alpha 101.64966000 _cell_angle_beta 111.93065000 _cell_angle_gamma 112.55787000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 38.30481753 _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 0.06384852 0.33198509 0.14982909 1 C C1 1 0.64242388 0.72981888 0.36861270 1 C C2 1 0.05398865 0.64056182 0.77781699 1 C C3 1 0.79449398 0.38231851 0.52144652 1 C C4 1 0.20702896 0.29397384 0.93073290 1 C C5 1 0.78615212 0.69300696 0.14971250 1

C-13889-6847-33

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.94569000 _cell_length_b 4.19183000 _cell_length_c 4.43638000 _cell_angle_alpha 112.18503000 _cell_angle_beta 101.33091000 _cell_angle_gamma 58.29699000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 43.15525961 _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 0.46299283 0.15695608 0.73535321 1 C C1 1 0.48965817 0.42626178 1.04536244 1 C C2 1 0.11147213 0.80922358 0.04584275 1 C C3 1 0.89904736 0.21235710 0.23522709 1 C C4 1 0.84050152 0.77397140 0.73488547 1 C C5 1 1.05345758 0.37087096 0.54533704 1

C-41262-9862-3

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.49184000 _cell_length_b 4.35130000 _cell_length_c 3.59360000 _cell_angle_alpha 84.31101000 _cell_angle_beta 110.28243000 _cell_angle_gamma 106.60292000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 35.02472108 _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 0.98599250 0.32446545 0.60608622 1 C C1 1 0.27499782 0.53036913 -0.02344702 1 C C2 1 0.35769046 0.32481973 0.34750347 1 C C3 1 0.88025920 0.74269487 -0.02380652 1 C C4 1 0.16828863 0.94844667 0.34715558 1 C C5 1 0.79732610 0.94831376 0.60580288 1

C-80153-8379-27

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.40011000 _cell_length_b 4.78911000 _cell_length_c 3.40007000 _cell_angle_alpha 102.62110000 _cell_angle_beta 93.85427000 _cell_angle_gamma 57.34701000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 45.40182071 _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 0.18567717 0.26258400 0.78988160 1 C C1 1 -0.04148959 0.81686032 0.59658112 1 C C2 1 0.43208953 0.60371874 0.37605933 1 C C3 1 0.53171103 0.05261632 0.40667632 1 C C4 1 0.78576346 0.60705796 0.73437111 1 C C5 1 0.01318401 0.05206508 -0.07540374 1 C C6 1 0.53918397 0.26565561 0.14526111 1 C C7 1 0.43891953 0.81748457 0.11681704 1

C-145343-7716-37

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.42675000 _cell_length_b 6.32333000 _cell_length_c 7.64874000 _cell_angle_alpha 46.16718000 _cell_angle_beta 90.01392000 _cell_angle_gamma 101.03886000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 81.63549676 _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 -0.05522046 0.19941850 0.90407383 1 C C1 1 -0.24010951 -0.17511022 0.61193994 1 C C2 1 0.46262375 0.23736029 0.97258699 1 C C3 1 1.14411953 0.61099982 0.32780683 1 C C4 1 0.40784603 0.13517809 0.22074808 1 C C5 1 0.27932987 -0.13660594 0.67984679 1 C C6 1 1.06421196 0.45182619 0.25632283 1 C C7 1 0.34061005 0.98946120 0.77690546 1 C C8 1 0.80438623 0.92767390 0.36400356 1 C C9 1 0.52170063 0.36500418 0.23170192 1 C C10 1 0.88182758 1.07381950 -0.19360324 1 C C11 1 0.68905294 0.69856038 0.35210500 1

C-28252-6084-30

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43919000 _cell_length_b 4.23436000 _cell_length_c 7.37727000 _cell_angle_alpha 118.33482000 _cell_angle_beta 99.58571000 _cell_angle_gamma 89.94200000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 65.86223444 _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 0.82516258 0.02499691 0.11628357 1 C C1 1 0.52958068 0.49215932 0.50341561 1 C C2 1 1.03926755 0.00845055 0.53286951 1 C C3 1 0.70263652 0.21881856 0.86737947 1 C C4 1 0.49191880 0.77591497 0.43874980 1 C C5 1 0.15114036 1.15058486 0.76393475 1 C C6 1 0.36517135 0.59278097 0.19210908 1 C C7 1 0.03462100 0.34442047 0.51549470 1 C C8 1 0.81713410 0.36049450 0.09831545 1 C C9 1 0.33040467 0.87701148 0.12809815 1

C-72738-5062-32

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.44276000 _cell_length_b 6.66383000 _cell_length_c 4.17176000 _cell_angle_alpha 96.82925000 _cell_angle_beta 89.94948000 _cell_angle_gamma 90.26010000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 67.42596833 _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 0.34114962 0.05717310 0.54763386 1 C C1 1 0.34566192 0.00745317 0.19293422 1 C C2 1 0.32997037 0.29486811 0.66400231 1 C C3 1 -0.17106141 0.34495774 0.85506643 1 C C4 1 0.32854075 0.42535500 0.36976084 1 C C5 1 0.83394052 0.73873275 0.57106804 1 C C6 1 0.84659229 0.98910179 0.03440517 1 C C7 1 -0.15932174 0.96074843 0.67807938 1 C C8 1 0.33217556 0.64181568 0.51676625 1 C C9 1 0.82809082 0.39432203 0.17321621 1

C-170329-7952-50

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.49681000 _cell_length_b 4.44572000 _cell_length_c 9.15345000 _cell_angle_alpha 57.67844000 _cell_angle_beta 82.09808000 _cell_angle_gamma 73.67191000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C14 _cell_volume 82.38852326 _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 0.67368961 0.54875790 0.78556428 1 C C1 1 0.48060989 0.22870230 0.48253214 1 C C2 1 0.66340409 0.88515163 0.46625728 1 C C3 1 0.20648637 0.90805238 0.35959907 1 C C4 1 0.61811630 0.36784540 0.08214202 1 C C5 1 0.38157806 0.59721798 0.31864164 1 C C6 1 0.88495746 0.88612691 0.02259272 1 C C7 1 0.72945384 0.26581253 -0.04500500 1 C C8 1 0.77466284 0.49531741 0.63572424 1 C C9 1 0.46883799 0.77781606 0.96616778 1 C C10 1 1.10675915 0.27736757 0.19491795 1 C C11 1 0.51017233 0.87689014 0.78507732 1 C C12 1 -0.07340000 0.61148844 0.21780552 1 C C13 1 0.38910497 0.25986075 0.63804702 1

C-193960-2739-6

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.34939000 _cell_length_b 3.85329000 _cell_length_c 4.81745000 _cell_angle_alpha 101.76893000 _cell_angle_beta 77.61536000 _cell_angle_gamma 79.67369000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 57.81204260 _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 0.42303793 0.57283558 -0.19474207 1 C C1 1 0.09898404 0.18203289 0.52832998 1 C C2 1 0.09158900 0.16258641 1.03572610 1 C C3 1 0.99497576 0.82667868 0.89210787 1 C C4 1 0.37406882 0.11027452 0.22825453 1 C C5 1 0.68049017 0.41623602 0.22479449 1 C C6 1 0.61906141 0.71658807 0.06376662 1 C C7 1 0.35809845 0.21007803 0.75838606 1 C C8 1 -0.23974042 0.54255350 0.52658412 1 C C9 1 0.82052015 0.92808032 0.63801010 1

C-107746-1080-15

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.51649000 _cell_length_b 2.48751000 _cell_length_c 4.97299000 _cell_angle_alpha 90.00404000 _cell_angle_beta 89.99778000 _cell_angle_gamma 90.01139000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 43.50025452 _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 0.29192185 0.19273301 0.86224264 1 C C1 1 0.54100267 0.69269299 0.86224030 1 C C2 1 0.79189996 0.69271385 0.11224266 1 C C3 1 1.04100691 0.19270665 0.61225383 1 C C4 1 0.54102426 0.69273346 0.36224242 1 C C5 1 0.29190414 0.19275264 0.36224950 1 C C6 1 0.79191144 0.69265750 0.61224446 1 C C7 1 1.04101486 0.19275089 0.11224378 1

C-126134-7012-14

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.60731000 _cell_length_b 4.66001000 _cell_length_c 4.53123000 _cell_angle_alpha 61.49153000 _cell_angle_beta 54.16295000 _cell_angle_gamma 74.38114000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 39.21633731 _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 0.46940164 0.03003632 0.46534805 1 C C1 1 1.27675064 0.58665548 0.37424230 1 C C2 1 -0.03737853 0.35454155 0.80308675 1 C C3 1 0.59048316 0.35463753 0.17738823 1 C C4 1 0.09746149 0.03000718 0.83962756 1 C C5 1 0.78345370 0.79844253 0.26826221 1

C-106842-844-57

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.33979000 _cell_length_b 3.01264000 _cell_length_c 9.20137000 _cell_angle_alpha 86.40451000 _cell_angle_beta 77.72055000 _cell_angle_gamma 100.71377000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C16 _cell_volume 114.84255796 _cell_formula_units_Z 16 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C C0 1 0.83985966 0.79954955 0.32298267 1 C C1 1 0.55641552 0.73538016 1.04966788 1 C C2 1 0.68241706 0.75621288 0.63540539 1 C C3 1 0.97295941 1.01352819 0.54877749 1 C C4 1 1.04400147 0.07515670 0.39520604 1 C C5 1 0.69443655 -0.17635459 0.78483080 1 C C6 1 0.03058854 -0.02457101 0.78538250 1 C C7 1 0.45659522 0.80699507 0.91497817 1 C C8 1 0.88824214 0.73537375 1.04671570 1 C C9 1 0.18464575 0.18284102 0.63765206 1 C C10 1 0.53964790 0.56275047 0.40486836 1 C C11 1 0.46484989 0.49746162 0.56586598 1 C C12 1 0.99699317 0.69951955 0.17760090 1 C C13 1 0.31852774 0.39466631 0.32135676 1 C C14 1 0.13182958 0.83790542 0.91295446 1 C C15 1 0.31005129 0.61449949 0.17843844 1

C-141020-5549-49

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48143000 _cell_length_b 3.68792000 _cell_length_c 4.22048000 _cell_angle_alpha 104.99745000 _cell_angle_beta 89.92128000 _cell_angle_gamma 109.64082000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 34.98082428 _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 0.80100776 0.84366302 0.58929686 1 C C1 1 0.68082481 0.59747171 0.21536944 1 C C2 1 -0.00011321 0.24107941 0.51335183 1 C C3 1 0.22244036 0.68671062 0.71989718 1 C C4 1 0.25920871 0.75444582 0.08473636 1 C C5 1 0.47955128 0.19994642 0.29103114 1

C-189722-5605-9

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.42940000 _cell_length_b 3.17183000 _cell_length_c 6.03082000 _cell_angle_alpha 97.88578000 _cell_angle_beta 106.92773000 _cell_angle_gamma 80.03543000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 43.60096881 _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 0.53264293 0.86498816 -0.03200884 1 C C1 1 0.30981111 0.42141927 0.52285499 1 C C2 1 0.64160442 0.09180240 0.18862924 1 C C3 1 -0.02387613 0.75550509 0.85616722 1 C C4 1 1.19800849 0.20225240 0.30047943 1 C C5 1 0.86650478 0.53119127 0.63492825 1

C-113043-1590-50

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47541000 _cell_length_b 4.18302000 _cell_length_c 4.79450000 _cell_angle_alpha 115.88005000 _cell_angle_beta 89.99889000 _cell_angle_gamma 89.99970000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 44.66659672 _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 0.55881080 0.37210632 0.88485505 1 C C1 1 0.55879263 1.00124518 0.88502179 1 C C2 1 1.05881337 0.42417721 0.72971871 1 C C3 1 0.05872714 0.75785951 0.39643411 1 C C4 1 0.05870908 0.12725413 0.39635705 1 C C5 1 1.05879531 0.79357183 0.72964165 1 C C6 1 0.55872982 0.55018616 0.24105397 1 C C7 1 0.55871166 0.17932503 0.24122071 1

C-130561-7361-45

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43228000 _cell_length_b 5.67930000 _cell_length_c 8.41344000 _cell_angle_alpha 130.92522000 _cell_angle_beta 93.91678000 _cell_angle_gamma 91.32136000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C14 _cell_volume 87.25175482 _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 0.11060229 0.31708431 0.27267957 1 C C1 1 0.84548975 0.56285142 0.93010576 1 C C2 1 0.82492581 0.74984957 0.16137583 1 C C3 1 0.88657360 -0.00980839 0.83765261 1 C C4 1 0.55680576 0.20974003 0.16455446 1 C C5 1 0.33175196 1.05738618 0.50097899 1 C C6 1 0.35184306 0.62555824 0.84817845 1 C C7 1 0.42141767 -0.03803033 -0.06997901 1 C C8 1 0.83522466 1.00872940 0.58565514 1 C C9 1 0.79266198 0.74576947 0.59287555 1 C C10 1 0.29952196 0.39688555 0.60903449 1 C C11 1 0.24478167 0.53815883 0.50792338 1 C C12 1 0.87509452 0.23167172 0.81738075 1 C C13 1 0.33825331 0.84111711 0.26777142 1

C-152603-7618-37

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.87994000 _cell_length_b 2.43106000 _cell_length_c 4.69787000 _cell_angle_alpha 74.95618000 _cell_angle_beta 83.47243000 _cell_angle_gamma 89.74191000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 42.50149835 _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 0.04419200 0.28386937 0.87751831 1 C C1 1 0.71267766 -0.04891696 0.54306855 1 C C2 1 0.37737939 0.61737079 0.21096481 1 C C3 1 0.49023871 0.06267125 0.32051696 1 C C4 1 0.15832988 0.72957235 0.98653752 1 C C5 1 0.82499846 0.39620970 0.65301605 1

C-102899-3014-38

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48588000 _cell_length_b 4.14600000 _cell_length_c 7.13166000 _cell_angle_alpha 113.36901000 _cell_angle_beta 90.00214000 _cell_angle_gamma 89.99806000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 67.47272416 _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 0.78151153 0.34690941 0.46764848 1 C C1 1 0.28173286 0.01709620 1.01716735 1 C C2 1 0.28157194 0.85008804 0.17337622 1 C C3 1 0.78166652 0.52018814 0.72194871 1 C C4 1 0.78163385 0.62346190 0.17408035 1 C C5 1 0.78162651 1.22167299 0.79105352 1 C C6 1 0.78166172 0.64624763 0.39970498 1 C C7 1 0.78170545 0.24371664 1.01631733 1 C C8 1 0.28156018 0.12537141 0.39690121 1 C C9 1 0.28165477 0.85898569 0.48547876 1 C C10 1 0.28161816 1.00960707 0.70563573 1 C C11 1 0.28166821 0.74168606 0.79303796 1

C-76028-1827-51

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.12955000 _cell_length_b 3.75801000 _cell_length_c 5.69844000 _cell_angle_alpha 90.03668000 _cell_angle_beta 88.43399000 _cell_angle_gamma 60.26360000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 58.16390704 _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 0.75276331 0.22215600 0.48365023 1 C C1 1 0.74994315 0.53714470 0.09484205 1 C C2 1 0.75455617 0.53479377 0.33339643 1 C C3 1 0.75813121 0.71531104 0.71443618 1 C C4 1 0.74720269 0.22487351 0.94502220 1 C C5 1 0.75587639 0.84874958 0.48370847 1 C C6 1 -0.25480968 0.35820405 0.71447694 1 C C7 1 0.75096606 0.85128176 0.94531010 1

C-189724-308-1

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48748000 _cell_length_b 4.29352000 _cell_length_c 6.77888000 _cell_angle_alpha 106.67258000 _cell_angle_beta 97.91843000 _cell_angle_gamma 90.01286000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 68.63350195 _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 0.62127876 0.58016292 0.17488111 1 C C1 1 0.30886128 0.47360060 0.71007048 1 C C2 1 0.82071964 0.31826268 0.74205560 1 C C3 1 0.10882962 1.04666495 0.14205447 1 C C4 1 0.23666518 0.55519381 0.50135301 1 C C5 1 0.69432861 0.50031824 0.38376966 1 C C6 1 0.10968583 0.73500113 0.14233675 1 C C7 1 0.30930957 0.82232761 0.70966413 1 C C8 1 0.62106197 0.23146302 0.17596003 1 C C9 1 -0.17808954 0.00738803 0.74354016 1

C-141031-4766-15

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48130000 _cell_length_b 3.68843000 _cell_length_c 4.83512000 _cell_angle_alpha 68.59926000 _cell_angle_beta 75.11873000 _cell_angle_gamma 109.66793000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 34.97111677 _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 0.78261452 0.45879120 0.61259735 1 C C1 1 0.09727738 0.51696224 1.04117092 1 C C2 1 0.05663704 0.93168448 0.53670585 1 C C3 1 0.80561862 0.80398036 0.91061922 1 C C4 1 1.08026669 0.27715730 0.83461519 1 C C5 1 0.76637905 0.21926433 0.40584698 1

C-170920-9068-17

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48588000 _cell_length_b 5.39611000 _cell_length_c 7.06368000 _cell_angle_alpha 105.28884000 _cell_angle_beta 90.00621000 _cell_angle_gamma 90.00166000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C16 _cell_volume 91.39936658 _cell_formula_units_Z 16 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C C0 1 0.35244913 0.29232463 0.95118758 1 C C1 1 0.35335472 0.30023203 0.56673771 1 C C2 1 -0.14726269 0.37112546 0.28234047 1 C C3 1 -0.14720366 0.70707841 0.67344686 1 C C4 1 0.35290892 0.57514460 0.57544471 1 C C5 1 0.35272933 0.80608945 0.33291330 1 C C6 1 0.35239384 -0.17101305 0.12875024 1 C C7 1 0.85317766 0.21291950 0.44012611 1 C C8 1 0.35292375 0.14175369 0.72492735 1 C C9 1 0.85222382 0.93346173 0.05269280 1 C C10 1 0.35246371 0.58021401 0.95369092 1 C C11 1 -0.14711489 -0.06179960 0.43080266 1 C C12 1 0.35284922 0.53699641 0.35131387 1 C C13 1 0.85248894 0.68463266 -0.12269372 1 C C14 1 -0.14759311 0.22104107 0.05621027 1 C C15 1 0.85295739 0.97623540 0.65504908 1

C-177266-9827-39

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.21729000 _cell_length_b 5.50167000 _cell_length_c 7.66652000 _cell_angle_alpha 121.27623000 _cell_angle_beta 99.33640000 _cell_angle_gamma 94.84440000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C16 _cell_volume 112.13139677 _cell_formula_units_Z 16 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C C0 1 0.41153046 0.89172125 0.62037502 1 C C1 1 0.65047900 0.62979162 0.94077324 1 C C2 1 0.60429570 0.97120929 0.49854023 1 C C3 1 0.19839373 0.22481991 0.13596359 1 C C4 1 0.35694968 0.10813161 0.81885647 1 C C5 1 0.33544281 0.48773948 0.14962097 1 C C6 1 0.57519965 0.77312365 0.28311200 1 C C7 1 0.27878783 0.62866473 0.60743675 1 C C8 1 0.83236054 0.25293530 0.58784776 1 C C9 1 0.27977534 0.70785458 0.82483800 1 C C10 1 0.03782955 0.34352414 0.47385513 1 C C11 1 0.96384203 0.48675608 0.81611682 1 C C12 1 0.24758883 0.00716225 0.93648111 1 C C13 1 -0.21863898 0.86345300 0.16905060 1 C C14 1 0.33383286 0.40881766 0.93229211 1 C C15 1 1.00648346 0.14571334 0.25812658 1

C-90804-2418-40

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.45434000 _cell_length_b 3.35472000 _cell_length_c 7.39967000 _cell_angle_alpha 81.14568000 _cell_angle_beta 80.53283000 _cell_angle_gamma 68.27187000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 55.53802029 _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 0.61281237 0.41990664 0.40420680 1 C C1 1 0.35986570 0.21643819 0.11825566 1 C C2 1 0.92635811 0.17361119 0.02832251 1 C C3 1 0.62600599 1.04760193 0.74832893 1 C C4 1 0.36822455 0.85275037 0.46066955 1 C C5 1 0.23653171 0.26207868 0.31441609 1 C C6 1 0.74375724 1.00984532 0.55111886 1 C C7 1 1.06009533 0.08835068 0.83890749 1

C-184033-8328-16

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.49069000 _cell_length_b 4.35200000 _cell_length_c 3.59243000 _cell_angle_alpha 84.30670000 _cell_angle_beta 110.28119000 _cell_angle_gamma 106.62293000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 34.99942189 _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 0.81042594 0.09177733 0.98467277 1 C C1 1 0.20513590 0.87952849 -0.01492124 1 C C2 1 0.72849936 0.29753246 0.61499515 1 C C3 1 0.28870307 0.67392328 0.35609733 1 C C4 1 1.09978753 0.29775324 0.35583833 1 C C5 1 0.91811460 0.67377559 0.61548367 1

C-13688-7681-21

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48336000 _cell_length_b 5.12585000 _cell_length_c 6.28572000 _cell_angle_alpha 92.88381000 _cell_angle_beta 101.40373000 _cell_angle_gamma 118.99724000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 67.59708224 _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 0.32682173 0.80492792 0.29180232 1 C C1 1 0.88378390 0.71072207 0.59382974 1 C C2 1 0.35207504 0.18777424 0.57472220 1 C C3 1 0.54603049 0.80742991 0.72418500 1 C C4 1 0.58143483 0.73021707 0.95032632 1 C C5 1 0.90040701 0.16603612 0.71591776 1 C C6 1 -0.02798984 0.44612734 0.29918345 1 C C7 1 0.66720317 0.25671892 0.06813294 1 C C8 1 0.20573685 0.35526966 -0.05208240 1 C C9 1 -0.01228208 -0.09962335 0.42177186 1 C C10 1 1.29221937 0.88281247 1.06587339 1 C C11 1 0.52073142 0.42359993 0.44077903 1

C-172955-2457-5

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.42708000 _cell_length_b 5.38905000 _cell_length_c 5.90019000 _cell_angle_alpha 69.00431000 _cell_angle_beta 114.36303000 _cell_angle_gamma 102.74524000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 65.39184805 _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 -0.03373683 0.43607250 0.46624764 1 C C1 1 0.70956764 0.46467372 0.19510738 1 C C2 1 0.40186486 0.90635648 0.66045983 1 C C3 1 0.14535421 0.93478416 0.38944930 1 C C4 1 0.81085273 0.27728863 0.88875179 1 C C5 1 0.03619216 0.91075927 0.79263394 1 C C6 1 0.53308372 -0.02200558 0.25516868 1 C C7 1 0.07548610 0.46025548 1.06299700 1 C C8 1 0.57916945 0.39310675 0.60065750 1 C C9 1 0.29950846 0.09363059 0.96689854 1

C-53830-4868-44

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.55912000 _cell_length_b 2.43315000 _cell_length_c 8.10729000 _cell_angle_alpha 126.98194000 _cell_angle_beta 82.11289000 _cell_angle_gamma 89.88349000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 39.71583765 _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 0.74430052 0.47956327 0.58359852 1 C C1 1 0.39373906 0.81262418 0.24967690 1 C C2 1 0.68788960 1.19438665 0.69081482 1 C C3 1 -0.15144479 0.02063856 0.35365239 1 C C4 1 0.56490231 0.63982547 0.91236413 1 C C5 1 0.50438290 0.35470697 0.01956024 1

C-13946-920-25

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.41463000 _cell_length_b 3.85181000 _cell_length_c 7.05616000 _cell_angle_alpha 75.73602000 _cell_angle_beta 80.79804000 _cell_angle_gamma 96.79654000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C14 _cell_volume 87.57227080 _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 0.61849834 0.63389350 0.61905998 1 C C1 1 0.21895987 0.46642469 0.75173084 1 C C2 1 0.38186767 -0.09913495 0.90504485 1 C C3 1 0.18155846 0.45933342 0.42788196 1 C C4 1 0.74965523 -0.06776185 0.72686664 1 C C5 1 0.08358220 0.50768693 0.22872061 1 C C6 1 0.95229448 0.20944650 0.12067000 1 C C7 1 0.31884179 0.24062080 0.94182275 1 C C8 1 0.52197759 0.68284238 0.41944766 1 C C9 1 0.77356859 0.80622763 0.21669402 1 C C10 1 0.48159548 0.67557835 0.09542580 1 C C11 1 0.68473406 0.42703924 1.00428107 1 C C12 1 0.92742810 0.33584265 0.62993400 1 C C13 1 1.01756765 0.71513001 0.84314523 1

C-130512-5016-13

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.61119000 _cell_length_b 4.23620000 _cell_length_c 3.79578000 _cell_angle_alpha 53.42236000 _cell_angle_beta 81.16907000 _cell_angle_gamma 75.39208000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 45.12278869 _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 1.02849697 0.00345404 0.53172805 1 C C1 1 0.83577256 0.40924375 0.31755923 1 C C2 1 0.33529583 -0.03026798 0.25903031 1 C C3 1 0.33518417 0.35001267 0.87733164 1 C C4 1 1.02855373 0.62279841 0.91277434 1 C C5 1 0.52792944 0.56397780 0.47239742 1

C-47631-7826-30

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.52160000 _cell_length_b 3.54378000 _cell_length_c 8.77585000 _cell_angle_alpha 84.10803000 _cell_angle_beta 106.70908000 _cell_angle_gamma 110.86721000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 70.18321739 _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 0.36028254 0.61399448 0.16186852 1 C C1 1 0.46200077 0.24465266 0.94876730 1 C C2 1 0.60743943 0.24398398 0.59432898 1 C C3 1 0.31006972 0.87275210 0.48267174 1 C C4 1 0.15404886 0.88239340 0.82229743 1 C C5 1 0.43120341 0.43506140 0.32223441 1 C C6 1 0.06350084 0.24444038 0.05017924 1 C C7 1 0.68039551 0.61361463 0.48262072 1 C C8 1 0.51581853 0.60572027 0.82224602 1 C C9 1 0.20899546 0.24440184 0.69574742 1 C C10 1 0.98984350 0.87309492 0.16177007 1 C C11 1 0.23922593 0.05037774 0.32223395 1

C-113056-5626-22

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43220000 _cell_length_b 3.65806000 _cell_length_c 7.09841000 _cell_angle_alpha 104.25405000 _cell_angle_beta 70.69492000 _cell_angle_gamma 91.65061000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 57.67378419 _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 0.79597975 0.23205246 0.88595160 1 C C1 1 0.12809169 0.56651071 0.55326021 1 C C2 1 0.29602861 0.73193802 0.38589253 1 C C3 1 0.37889642 0.31343389 0.80230295 1 C C4 1 0.62808995 0.06650754 0.05325744 1 C C5 1 0.04672793 -0.02084504 0.13504129 1 C C6 1 -0.12104651 0.81331463 0.30223533 1 C C7 1 0.54669716 0.47921608 0.63508095 1

C-72712-3931-40

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47968000 _cell_length_b 2.56373000 _cell_length_c 5.73089000 _cell_angle_alpha 90.18343000 _cell_angle_beta 102.42426000 _cell_angle_gamma 90.00361000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 35.57918804 _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 1.06738070 0.13927154 0.80814638 1 C C1 1 0.33257452 0.13531844 0.33163858 1 C C2 1 0.41104255 0.63621568 0.49234620 1 C C3 1 -0.23930076 0.13553370 0.18730790 1 C C4 1 0.63979731 0.13953309 -0.04769679 1 C C5 1 0.98761468 0.63731355 0.64733953 1

C-41304-5896-21

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47643000 _cell_length_b 4.25691000 _cell_length_c 5.94384000 _cell_angle_alpha 110.98034000 _cell_angle_beta 102.04101000 _cell_angle_gamma 90.00799000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 57.02582255 _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 0.68653242 0.43752200 1.02541773 1 C C1 1 0.01553745 0.57732650 0.68826242 1 C C2 1 -0.12811174 0.43422358 0.40340020 1 C C3 1 0.55526014 0.44374228 0.76909295 1 C C4 1 0.31517122 0.22164533 0.29140608 1 C C5 1 0.49342194 1.05613679 0.64768869 1 C C6 1 0.81092699 0.70030555 0.28176007 1 C C7 1 0.18644135 0.22229450 1.02535433 1 C C8 1 0.35203847 0.91468743 0.36252722 1 C C9 1 0.04935275 0.95517533 0.75910331 1

C-177242-5746-12

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.45741000 _cell_length_b 3.66421000 _cell_length_c 6.40664000 _cell_angle_alpha 74.52515000 _cell_angle_beta 90.05833000 _cell_angle_gamma 70.43710000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 52.12768800 _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 0.15321233 0.51900296 0.91317022 1 C C1 1 0.43019474 -0.02994179 0.34073695 1 C C2 1 0.80662455 0.21559397 0.25444594 1 C C3 1 0.20953849 0.40927344 0.53863429 1 C C4 1 0.70520258 0.41613202 1.01811705 1 C C5 1 0.43437923 -0.03893040 0.58915637 1 C C6 1 0.05605349 0.71538348 0.67632630 1 C C7 1 0.65286719 0.52191251 0.39245456 1

C-13893-8599-32

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.46755000 _cell_length_b 3.36892000 _cell_length_c 5.21750000 _cell_angle_alpha 91.45361000 _cell_angle_beta 89.80892000 _cell_angle_gamma 111.06742000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 40.46003113 _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 0.72667599 1.08727499 0.48705059 1 C C1 1 1.13959760 0.91190433 0.61178400 1 C C2 1 0.57752937 -0.21640833 0.00994722 1 C C3 1 0.53852524 0.70560501 0.28399421 1 C C4 1 -0.04878255 0.53027069 0.40876242 1 C C5 1 0.10377815 0.83639451 0.88627587 1

C-170888-2365-18

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.95278000 _cell_length_b 5.63480000 _cell_length_c 5.27230000 _cell_angle_alpha 52.38826000 _cell_angle_beta 102.83422000 _cell_angle_gamma 92.72403000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 90.10912891 _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 0.78701046 1.08775676 0.75837698 1 C C1 1 0.58435037 0.27898254 0.76938089 1 C C2 1 0.30738767 0.77931283 0.55023345 1 C C3 1 0.28680986 0.08763554 0.25824789 1 C C4 1 0.47769135 0.08723630 1.06836276 1 C C5 1 0.11728470 0.77975507 0.74053017 1 C C6 1 0.61700277 0.77962764 0.24035558 1 C C7 1 1.08307290 0.27872003 0.26846663 1 C C8 1 0.51146964 0.58827983 0.54013681 1 C C9 1 0.97745647 0.08718386 0.56813030 1 C C10 1 0.00969677 0.58792653 0.03899559 1 C C11 1 0.80603312 0.77905718 0.04935484 1

C-53838-1497-29

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48243000 _cell_length_b 3.84631000 _cell_length_c 4.48859000 _cell_angle_alpha 90.00796000 _cell_angle_beta 56.40692000 _cell_angle_gamma 90.00124000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 35.70014744 _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 0.76521106 0.69137898 0.42030241 1 C C1 1 0.49765165 0.98600433 0.68759088 1 C C2 1 0.76523169 0.28120732 0.42048504 1 C C3 1 0.76914032 -0.01397322 0.91643228 1 C C4 1 0.50171000 0.69128286 0.18362894 1 C C5 1 0.50177978 0.28109833 0.18372865 1

C-177248-5809-43

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48315000 _cell_length_b 4.32624000 _cell_length_c 5.00965000 _cell_angle_alpha 70.46769000 _cell_angle_beta 85.58877000 _cell_angle_gamma 113.23553000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 45.23116723 _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 0.70257017 0.62394197 0.74495913 1 C C1 1 0.50109165 0.47510040 0.50440406 1 C C2 1 -0.09235510 0.19604304 0.22071056 1 C C3 1 0.70000237 0.80686145 0.22040628 1 C C4 1 0.50382067 0.29217165 0.02895820 1 C C5 1 0.82184914 0.24372580 0.50468273 1 C C6 1 0.29524295 0.90270046 0.02886546 1 C C7 1 0.38013265 0.85465573 0.74506497 1

C-80150-2770-20

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.44914000 _cell_length_b 4.24767000 _cell_length_c 6.72660000 _cell_angle_alpha 86.92592000 _cell_angle_beta 88.68395000 _cell_angle_gamma 81.32054000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 69.06898419 _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 0.70402092 -0.01183567 0.70457248 1 C C1 1 0.12133795 0.92371538 0.23605001 1 C C2 1 0.04610360 0.58023699 0.30090269 1 C C3 1 0.25270442 0.87809680 0.01778994 1 C C4 1 0.91533563 0.63728045 0.68399929 1 C C5 1 0.55399425 0.43078437 0.20824068 1 C C6 1 0.60333463 1.10076180 0.30104262 1 C C7 1 0.47303707 0.53068432 0.99319967 1 C C8 1 1.00803507 0.43662569 0.87397146 1 C C9 1 0.60251648 0.20993647 0.51662782 1 C C10 1 0.16073011 1.08058928 0.83494097 1 C C11 1 1.03820817 0.43715072 0.51274059 1

C-148228-7950-27

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.46484000 _cell_length_b 4.26131000 _cell_length_c 8.13059000 _cell_angle_alpha 64.73037000 _cell_angle_beta 62.57003000 _cell_angle_gamma 89.46873000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 66.65101747 _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 -0.09413719 0.05798081 0.91382219 1 C C1 1 0.11915240 0.32466041 0.68074037 1 C C2 1 0.69298011 0.03300894 0.24189902 1 C C3 1 0.28895687 -0.17912957 0.99356945 1 C C4 1 0.52317084 0.53694915 0.92914849 1 C C5 1 0.90522643 0.29983536 0.00911377 1 C C6 1 0.04658917 0.08819811 0.34321243 1 C C7 1 0.67850236 0.90063679 0.58689170 1 C C8 1 0.79485710 0.67638422 0.23415203 1 C C9 1 0.76553833 0.26939260 0.57951176 1 C C10 1 1.01649843 0.68141639 0.68839207 1 C C11 1 0.13278425 0.45701529 0.33577502 1

C-113094-8253-5

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43199000 _cell_length_b 6.41708000 _cell_length_c 5.87697000 _cell_angle_alpha 75.25790000 _cell_angle_beta 90.61262000 _cell_angle_gamma 79.08348000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 86.92568025 _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 0.28358824 0.50533335 0.40133164 1 C C1 1 0.35775222 0.18420221 -0.09599006 1 C C2 1 0.61747598 0.83790993 0.40212182 1 C C3 1 0.83933495 0.39387337 0.40041125 1 C C4 1 0.24540033 0.40627185 -0.09641682 1 C C5 1 0.69046997 0.51729816 -0.09588096 1 C C6 1 0.50749783 1.06002451 0.40120785 1 C C7 1 0.95143733 0.17141690 0.40212839 1 C C8 1 1.02422382 0.85145482 0.90261541 1 C C9 1 0.57957854 0.73984467 0.90199899 1 C C10 1 0.17256679 0.72744886 0.40023459 1 C C11 1 0.91277639 0.07361006 0.90201969 1

C-13696-4228-55

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.40201000 _cell_length_b 3.35218000 _cell_length_c 4.58264000 _cell_angle_alpha 111.50883000 _cell_angle_beta 90.89187000 _cell_angle_gamma 87.90675000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 48.58912779 _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 0.99316805 -0.08050661 0.05426041 1 C C1 1 0.33937537 0.66036565 0.87257363 1 C C2 1 0.35174467 0.31902523 0.55308849 1 C C3 1 0.49297504 0.43137503 1.07785615 1 C C4 1 0.64734453 0.99720237 0.87287557 1 C C5 1 0.16018119 0.35953976 0.26804854 1 C C6 1 0.63886074 1.02060105 0.55386746 1 C C7 1 -0.17279650 0.69440422 0.26832206 1

C-80180-6260-33

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47177000 _cell_length_b 3.88135000 _cell_length_c 5.95761000 _cell_angle_alpha 89.58801000 _cell_angle_beta 101.86136000 _cell_angle_gamma 90.04239000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 55.93427561 _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 0.89477855 0.13147698 0.56439067 1 C C1 1 -0.03977287 0.80376048 0.69506160 1 C C2 1 0.36408248 0.32321968 0.50011157 1 C C3 1 0.68371352 0.40918828 0.13830258 1 C C4 1 0.24034992 0.41093126 0.25229427 1 C C5 1 0.46019056 0.59699533 0.69499807 1 C C6 1 0.02684981 0.12868367 0.82718767 1 C C7 1 0.55798013 0.31993663 0.89111827 1

C-73626-2668-62

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43836000 _cell_length_b 4.68871000 _cell_length_c 4.68965000 _cell_angle_alpha 67.22871000 _cell_angle_beta 74.84315000 _cell_angle_gamma 74.87922000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 46.94291105 _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 0.99843680 0.06824108 0.86358892 1 C C1 1 0.80876332 0.32860169 0.98261453 1 C C2 1 0.50210778 0.63616438 0.28836984 1 C C3 1 0.65393718 0.27543607 0.34327599 1 C C4 1 0.25874118 0.54187973 0.87284797 1 C C5 1 0.05456193 0.74427660 0.07525063 1 C C6 1 0.15342219 0.09847230 0.52036270 1 C C7 1 0.31124730 0.75493826 0.54929983 1

C-57131-7379-56

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.45691000 _cell_length_b 6.54904000 _cell_length_c 7.77181000 _cell_angle_alpha 98.97411000 _cell_angle_beta 108.41518000 _cell_angle_gamma 112.09568000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C16 _cell_volume 104.42449369 _cell_formula_units_Z 16 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C C0 1 0.23006992 0.84519106 0.05045371 1 C C1 1 1.24905215 0.21067082 0.70316961 1 C C2 1 0.58439486 0.30461473 0.44331149 1 C C3 1 0.27044062 0.67039783 0.76484590 1 C C4 1 0.20734408 0.91180036 0.45934859 1 C C5 1 1.26762944 0.45572039 0.47515903 1 C C6 1 0.54109395 0.80726304 0.39776588 1 C C7 1 0.55941423 0.33647781 -0.11185076 1 C C8 1 0.52626943 0.71690688 0.97437699 1 C C9 1 0.25585101 0.20093080 0.21944087 1 C C10 1 0.26871391 0.44612998 0.98740702 1 C C11 1 0.57615911 0.15617795 0.58479292 1 C C12 1 0.55373163 0.07095745 0.14778996 1 C C13 1 0.47715357 0.44858919 0.19283800 1 C C14 1 0.19595085 0.55517700 0.30456010 1 C C15 1 0.62403556 0.61678574 0.67204170 1

C-170888-2365-14

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.42865000 _cell_length_b 5.91157000 _cell_length_c 4.22446000 _cell_angle_alpha 103.11128000 _cell_angle_beta 106.71466000 _cell_angle_gamma 52.06028000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 45.71147705 _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 0.74244219 0.83743082 0.57014007 1 C C1 1 0.60133179 0.80884190 0.20556634 1 C C2 1 0.23463583 0.56189738 0.73082825 1 C C3 1 0.09268045 0.08998571 1.03207569 1 C C4 1 0.32458913 0.62475528 0.09825760 1 C C5 1 0.46719205 0.09679940 0.79690588 1 C C6 1 0.81792450 0.34944578 0.25898910 1 C C7 1 0.95809367 0.37790593 0.62333586 1

C-172926-5427-25

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.52788000 _cell_length_b 4.71298000 _cell_length_c 5.95623000 _cell_angle_alpha 61.35244000 _cell_angle_beta 79.31947000 _cell_angle_gamma 88.38586000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C14 _cell_volume 85.19273908 _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 0.65666200 0.93240125 0.87249040 1 C C1 1 0.16706027 0.48000090 0.22872619 1 C C2 1 0.29059110 0.23315835 0.49663226 1 C C3 1 0.69256496 0.69415219 0.49500554 1 C C4 1 0.72088743 0.41275335 0.94911023 1 C C5 1 -0.08508533 0.25978587 0.18426741 1 C C6 1 1.14700697 0.03807355 1.12780026 1 C C7 1 0.48670638 0.63428074 1.00494974 1 C C8 1 0.97739720 0.73958479 0.26065039 1 C C9 1 0.46896388 0.19191533 0.90488517 1 C C10 1 0.66023956 0.05823961 0.44637637 1 C C11 1 0.34792277 0.43917910 0.63666530 1 C C12 1 0.94436844 -0.02200277 0.63859425 1 C C13 1 0.97619807 0.61400445 0.68715790 1

C-106831-9469-25

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48739000 _cell_length_b 4.06344000 _cell_length_c 4.69417000 _cell_angle_alpha 106.01803000 _cell_angle_beta 90.07075000 _cell_angle_gamma 89.97470000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 45.60354891 _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 0.13043038 0.46718674 0.50306250 1 C C1 1 0.13017765 0.49777183 0.03497537 1 C C2 1 0.13035022 0.69974541 0.81078981 1 C C3 1 1.13016768 0.73084614 0.34333522 1 C C4 1 0.63038961 0.26591714 0.38885081 1 C C5 1 0.63019144 0.93200128 0.45763308 1 C C6 1 0.63025272 0.92477342 0.80583102 1 C C7 1 0.63022299 0.27314083 0.04039169 1

C-157717-1262-11

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.57164000 _cell_length_b 4.18901000 _cell_length_c 6.34834000 _cell_angle_alpha 108.48945000 _cell_angle_beta 92.93514000 _cell_angle_gamma 106.46993000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 61.44373536 _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 0.32255292 1.13206759 0.71094433 1 C C1 1 0.29701030 0.86721544 0.50774167 1 C C2 1 0.24832956 0.45065635 0.70503827 1 C C3 1 0.59585607 0.39449248 0.11798326 1 C C4 1 0.36969721 0.94199276 0.31552455 1 C C5 1 0.19013434 0.49496662 0.48357934 1 C C6 1 0.39121985 0.07158092 0.91507478 1 C C7 1 0.29032482 0.72333439 0.90627395 1 C C8 1 0.22949694 0.62747216 0.11085770 1 C C9 1 0.57596409 0.31813478 0.33874234 1

C-56512-1663-52

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47414000 _cell_length_b 4.80303000 _cell_length_c 4.80337000 _cell_angle_alpha 52.93149000 _cell_angle_beta 75.08354000 _cell_angle_gamma 75.08560000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 43.62194395 _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 0.90996954 0.19047063 0.85409844 1 C C1 1 -0.02733458 0.79413606 0.12440677 1 C C2 1 0.22300042 0.87734197 0.54119561 1 C C3 1 1.41003714 0.69042534 0.35396841 1 C C4 1 0.66031992 0.10688393 0.43763059 1 C C5 1 0.72262915 0.37736006 0.04131017 1 C C6 1 0.47273764 0.29414553 0.62453831 1 C C7 1 0.15999296 0.60690889 0.93753791 1

C-184086-7799-2

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.68873000 _cell_length_b 5.49814000 _cell_length_c 4.22317000 _cell_angle_alpha 122.32644000 _cell_angle_beta 121.24992000 _cell_angle_gamma 61.09033000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 43.22824377 _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 0.25136070 0.83628321 0.83598734 1 C C1 1 0.30830601 0.33819238 0.39507868 1 C C2 1 0.69377683 0.33762327 0.77814810 1 C C3 1 0.65317071 0.64528434 1.04864515 1 C C4 1 0.09563911 0.14651703 -0.00921463 1 C C5 1 0.03821595 0.64496768 0.43176826 1

C-90835-6350-16

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.41759000 _cell_length_b 2.61882000 _cell_length_c 8.59941000 _cell_angle_alpha 95.92782000 _cell_angle_beta 97.99756000 _cell_angle_gamma 89.37230000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 53.62671892 _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 0.64159942 0.17820359 0.77879177 1 C C1 1 0.26365775 0.31907224 0.02671108 1 C C2 1 0.88361995 0.48016455 0.27364334 1 C C3 1 0.34477145 0.42821585 0.19216085 1 C C4 1 0.01624218 0.08187459 0.52434937 1 C C5 1 0.72280593 1.26752645 -0.05513639 1 C C6 1 -0.03027473 0.55630517 0.44633220 1 C C7 1 0.10278844 0.14312016 0.69729578 1

C-80153-8379-54

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48743000 _cell_length_b 4.30504000 _cell_length_c 4.97294000 _cell_angle_alpha 125.28387000 _cell_angle_beta 89.99246000 _cell_angle_gamma 90.01207000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 43.47015526 _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 0.85077660 0.79495973 0.24455114 1 C C1 1 0.35077660 1.04496976 0.86955615 1 C C2 1 0.85077660 0.54496976 0.86955615 1 C C3 1 0.85077660 0.54496976 0.36955615 1 C C4 1 0.35077660 0.04496976 0.36955615 1 C C5 1 0.35077660 0.29495973 0.74455114 1 C C6 1 -0.14922340 0.79495973 0.74455114 1 C C7 1 0.35077660 0.29495973 0.24455114 1

C-34641-3163-45

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.44790000 _cell_length_b 3.36649000 _cell_length_c 7.96938000 _cell_angle_alpha 108.75663000 _cell_angle_beta 107.85438000 _cell_angle_gamma 68.92640000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 56.65573187 _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 0.75114299 0.16887913 0.04491521 1 C C1 1 0.56542883 0.79403935 0.67141074 1 C C2 1 0.11111447 0.88565547 0.76275752 1 C C3 1 0.53202528 0.18921464 0.33483481 1 C C4 1 0.43944696 0.65375986 0.47445379 1 C C5 1 0.20590440 0.07795978 -0.04614230 1 C C6 1 0.88100471 0.30589716 0.24207792 1 C C7 1 0.78928824 0.77091520 0.38234490 1

C-136237-3205-13

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.44109000 _cell_length_b 4.57495000 _cell_length_c 6.64912000 _cell_angle_alpha 59.85470000 _cell_angle_beta 68.42321000 _cell_angle_gamma 74.46505000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 59.39385469 _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 0.43513750 0.13526879 0.13870555 1 C C1 1 0.72339462 0.60288177 0.11363718 1 C C2 1 0.75259617 0.70600542 0.53516463 1 C C3 1 0.50423817 0.78560341 0.74255385 1 C C4 1 -0.19632856 0.04356842 0.31397175 1 C C5 1 0.89014177 1.01680289 0.73911715 1 C C6 1 0.37274093 0.51422277 0.00950933 1 C C7 1 -0.05877853 0.36713712 0.51542018 1 C C8 1 0.66405414 0.96714992 -0.00901535 1 C C9 1 0.58868829 0.35545199 0.37378643 1

C-189730-9377-44

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48679000 _cell_length_b 2.48751000 _cell_length_c 6.57545000 _cell_angle_alpha 67.79619000 _cell_angle_beta 79.06760000 _cell_angle_gamma 59.96536000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 32.60219009 _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 0.65516938 0.35914581 0.36476561 1 C C1 1 0.65449296 0.10945758 0.61485264 1 C C2 1 -0.01142732 0.77558697 0.28169862 1 C C3 1 0.32175377 0.44310801 0.94855244 1 C C4 1 -0.01149865 1.02671214 0.03170145 1 C C5 1 0.32114236 0.69274528 0.69844903 1

C-149227-3674-52

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.49791000 _cell_length_b 5.65531000 _cell_length_c 9.06770000 _cell_angle_alpha 96.94919000 _cell_angle_beta 85.27309000 _cell_angle_gamma 88.81755000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C22 _cell_volume 126.66031996 _cell_formula_units_Z 22 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C C0 1 0.11157205 0.41982411 0.41516889 1 C C1 1 0.40840367 0.77050151 0.76966077 1 C C2 1 0.68691973 0.60329278 0.20414153 1 C C3 1 0.75365123 0.15352076 0.01783805 1 C C4 1 0.19673235 1.02615014 0.23094589 1 C C5 1 0.62883959 0.06379290 0.47636461 1 C C6 1 0.22173327 0.21351650 0.11563929 1 C C7 1 0.76568918 0.35261716 0.90982144 1 C C8 1 0.25986595 0.50148075 0.96591887 1 C C9 1 0.51083638 0.51032293 0.67622078 1 C C10 1 0.20858029 0.48634984 0.13163006 1 C C11 1 -0.26692679 0.11047565 0.65750199 1 C C12 1 0.30462887 0.76072274 0.93651459 1 C C13 1 0.71297299 0.87347699 0.18065104 1 C C14 1 1.04516579 0.51233138 0.58112573 1 C C15 1 1.04020065 0.75742049 0.55790945 1 C C16 1 0.57589968 0.79446113 0.47326931 1 C C17 1 0.14226678 0.14723853 0.39704363 1 C C18 1 0.77557986 -0.11811439 1.00743787 1 C C19 1 0.62340648 0.55354858 0.36428188 1 C C20 1 0.65920525 0.30626343 0.75022978 1 C C21 1 0.91393924 0.88257599 0.70705173 1

C-53840-4050-42

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.51566000 _cell_length_b 4.11356000 _cell_length_c 4.19111000 _cell_angle_alpha 60.56792000 _cell_angle_beta 107.61179000 _cell_angle_gamma 90.04382000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 35.42678643 _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 0.08318083 0.07032377 0.11515919 1 C C1 1 0.88998338 0.78369997 0.72738392 1 C C2 1 0.08360743 0.73973930 1.11565314 1 C C3 1 0.27715301 0.39522891 0.50367182 1 C C4 1 0.27678921 1.02648737 0.50337115 1 C C5 1 0.88976644 0.41502358 0.72675607 1

C-172919-5077-13

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.42587000 _cell_length_b 6.22975000 _cell_length_c 8.46806000 _cell_angle_alpha 52.04235000 _cell_angle_beta 81.39116000 _cell_angle_gamma 78.59720000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C14 _cell_volume 98.84618114 _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 0.74382937 0.43738946 0.50062770 1 C C1 1 1.02812674 0.59485748 0.78197425 1 C C2 1 0.92634012 0.36991595 0.21269661 1 C C3 1 0.37238838 1.00564661 0.67945137 1 C C4 1 0.37358565 0.50032329 0.18668163 1 C C5 1 0.20675896 1.02512554 -0.00519027 1 C C6 1 0.70142091 0.71949572 0.30762384 1 C C7 1 0.57940491 0.45691757 0.81726087 1 C C8 1 0.66912575 0.16747380 0.92773531 1 C C9 1 0.58058739 0.96113854 0.30946162 1 C C10 1 1.02885199 0.09140248 0.28351227 1 C C11 1 0.25112785 0.74277153 0.18776965 1 C C12 1 0.28182001 0.29522076 0.56801569 1 C C13 1 0.92416669 0.86750907 0.71541897 1

C-148284-9021-23

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.44050000 _cell_length_b 4.86439000 _cell_length_c 8.58934000 _cell_angle_alpha 100.14452000 _cell_angle_beta 89.97951000 _cell_angle_gamma 120.15335000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 86.32598735 _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 0.10800265 0.73833048 0.16329058 1 C C1 1 0.69789929 0.32661819 0.60436785 1 C C2 1 1.09529046 0.72620973 0.32629804 1 C C3 1 1.03684673 0.16544949 0.59421499 1 C C4 1 1.05246782 0.68298508 0.65137725 1 C C5 1 0.60487252 0.73513501 0.08352414 1 C C6 1 0.59762921 0.72875196 0.40600129 1 C C7 1 0.67929484 0.80954258 0.58242745 1 C C8 1 0.50140705 0.13610036 0.88512067 1 C C9 1 0.52076073 0.65331336 0.90710542 1 C C10 1 0.14651277 0.77923571 0.83803083 1 C C11 1 0.16253304 0.29740374 0.89516399 1

C-13893-8599-14

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.41232000 _cell_length_b 6.88452000 _cell_length_c 9.16497000 _cell_angle_alpha 43.68573000 _cell_angle_beta 97.51022000 _cell_angle_gamma 79.91411000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C14 _cell_volume 95.80856774 _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 0.11567028 0.92408616 0.44779905 1 C C1 1 1.16313423 0.30289459 0.91473837 1 C C2 1 0.57567535 1.01506680 0.45966712 1 C C3 1 0.45385044 0.24654825 0.44388341 1 C C4 1 1.14590108 0.14790412 0.73170116 1 C C5 1 0.56492990 0.74644860 0.16589132 1 C C6 1 0.11018000 0.55361648 0.05347370 1 C C7 1 0.13935738 0.80032304 0.37410809 1 C C8 1 0.17361975 0.57278056 0.20700060 1 C C9 1 0.58839101 0.17369575 0.64072558 1 C C10 1 0.63015924 0.76532193 0.31969203 1 C C11 1 0.60095207 0.51807742 0.99932485 1 C C12 1 0.28487239 0.07242362 0.92950379 1 C C13 1 0.62405247 0.39360148 0.92636703 1

C-9603-8567-46

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.45609000 _cell_length_b 3.66498000 _cell_length_c 6.46020000 _cell_angle_alpha 105.76389000 _cell_angle_beta 100.96031000 _cell_angle_gamma 70.46187000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 52.42514076 _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 0.26876193 0.41700592 0.61832113 1 C C1 1 0.54674381 0.53717312 0.29503415 1 C C2 1 0.90463665 0.47669475 0.95148174 1 C C3 1 0.05351028 1.04073933 0.81481879 1 C C4 1 0.49297273 1.01687997 0.66899953 1 C C5 1 0.28044431 0.63924415 0.86399064 1 C C6 1 0.64276281 0.58127918 0.53175255 1 C C7 1 0.00095458 0.52257448 0.18848057 1

C-106889-5288-47

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.59749000 _cell_length_b 4.34551000 _cell_length_c 5.24246000 _cell_angle_alpha 65.66329000 _cell_angle_beta 75.51456000 _cell_angle_gamma 90.53512000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 51.77611060 _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 0.81210571 0.03271386 0.66287885 1 C C1 1 1.07802928 0.31664222 0.13239405 1 C C2 1 0.67447662 0.41068485 0.94420033 1 C C3 1 0.66968865 0.05263834 -0.05575749 1 C C4 1 0.81399392 0.71201223 0.66283503 1 C C5 1 0.07308817 0.95850753 0.13245893 1 C C6 1 0.93196526 0.65721520 0.41390504 1 C C7 1 0.93459570 0.33650118 0.41387825 1

C-40144-9743-34

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.73597000 _cell_length_b 4.18748000 _cell_length_c 4.80919000 _cell_angle_alpha 108.22517000 _cell_angle_beta 91.29725000 _cell_angle_gamma 120.81978000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 43.79951933 _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 -0.13204583 0.56470508 0.12399183 1 C C1 1 0.30925776 1.00492837 0.62291609 1 C C2 1 0.46105817 0.15949863 0.93181666 1 C C3 1 0.52171192 0.21809973 0.43124597 1 C C4 1 0.90256194 0.59956742 0.43099798 1 C C5 1 0.24823273 -0.05390283 0.12345328 1

C-9618-6957-20

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.44934000 _cell_length_b 4.55040000 _cell_length_c 8.95033000 _cell_angle_alpha 111.58781000 _cell_angle_beta 114.01397000 _cell_angle_gamma 74.66473000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 83.95312623 _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 0.13486953 -0.08018150 0.46162953 1 C C1 1 0.07591681 0.55724504 0.63361844 1 C C2 1 1.06913582 0.65246179 0.32934227 1 C C3 1 0.52694217 0.51142680 0.25415890 1 C C4 1 0.60989788 0.39990038 0.60366123 1 C C5 1 -0.06923307 0.72552356 0.92471626 1 C C6 1 0.71124506 0.04902066 0.55527955 1 C C7 1 0.74734606 0.28446610 0.99167210 1 C C8 1 0.53264710 0.59785642 0.95057298 1 C C9 1 0.66623155 -0.01810018 0.83482745 1 C C10 1 0.38993325 0.30653709 0.09527299 1 C C11 1 0.02752765 0.91354505 0.71911821 1

C-102909-4745-14

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43085000 _cell_length_b 3.17548000 _cell_length_c 9.01088000 _cell_angle_alpha 103.71898000 _cell_angle_beta 114.23302000 _cell_angle_gamma 100.72441000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 58.37866349 _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 0.25020414 0.05472656 0.81174900 1 C C1 1 0.58298496 -0.11192047 0.72812744 1 C C2 1 0.24892282 1.05096712 0.31274453 1 C C3 1 0.58215832 0.38548334 0.47887377 1 C C4 1 0.24972756 0.55424025 0.06187653 1 C C5 1 0.58264382 0.38877657 0.97810303 1 C C6 1 0.58168564 0.88571083 0.22888034 1 C C7 1 0.24940284 0.55209010 0.56247277 1

C-57225-6021-2

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48285000 _cell_length_b 6.18668000 _cell_length_c 8.92339000 _cell_angle_alpha 83.74848000 _cell_angle_beta 106.13136000 _cell_angle_gamma 101.40820000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C22 _cell_volume 128.85847273 _cell_formula_units_Z 22 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C C0 1 0.52513827 0.93728410 0.36590847 1 C C1 1 0.31258941 0.02278440 0.61323754 1 C C2 1 0.33796679 0.70250742 0.79801108 1 C C3 1 0.77666108 0.37818518 0.89921509 1 C C4 1 0.13072650 0.60216223 0.64016239 1 C C5 1 1.24161322 0.49452472 0.30879906 1 C C6 1 0.45104061 -0.04759865 0.78684622 1 C C7 1 0.38949724 0.26305543 0.56970103 1 C C8 1 0.08994827 0.71256805 1.04680958 1 C C9 1 1.09190554 0.51541427 0.14766627 1 C C10 1 0.91353439 0.31958393 1.06675774 1 C C11 1 0.01448168 0.35302110 0.64934760 1 C C12 1 0.07138955 0.03934517 0.86498381 1 C C13 1 1.15528040 0.28390005 0.82576768 1 C C14 1 0.21753372 0.28312445 0.38856024 1 C C15 1 0.21710552 -0.03208509 1.04708899 1 C C16 1 0.70027557 0.93181164 0.54483768 1 C C17 1 0.88712690 0.62650067 0.88589879 1 C C18 1 0.02725341 0.06392243 0.30388446 1 C C19 1 0.59121237 0.68593321 0.55844040 1 C C20 1 0.41976514 0.68601877 0.38818012 1 C C21 1 0.85209231 0.08259393 0.12195996 1

C-141037-8469-7

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47739000 _cell_length_b 2.47718000 _cell_length_c 6.30995000 _cell_angle_alpha 78.65878000 _cell_angle_beta 78.67099000 _cell_angle_gamma 59.98817000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 32.65690447 _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 0.96962790 0.51172269 0.98370131 1 C C1 1 0.11351554 0.64838634 0.56547968 1 C C2 1 0.88837425 0.42827052 0.23132605 1 C C3 1 0.75173976 0.28769974 0.64902758 1 C C4 1 0.66485125 1.20602378 0.90000672 1 C C5 1 0.19531069 0.73292393 0.31464696 1

C-13933-5578-37

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.44669000 _cell_length_b 4.57319000 _cell_length_c 7.24881000 _cell_angle_alpha 98.52169000 _cell_angle_beta 59.56940000 _cell_angle_gamma 105.57372000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 67.36014773 _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 0.06993554 0.46405949 1.01702038 1 C C1 1 0.68677325 0.29247949 0.54948681 1 C C2 1 -0.03093027 0.29390087 0.69445864 1 C C3 1 0.18230581 0.84175468 0.40355830 1 C C4 1 0.02389101 -0.15195795 0.84128415 1 C C5 1 1.08856024 0.50808712 0.35360443 1 C C6 1 0.70275208 0.98430490 0.43744564 1 C C7 1 0.64717060 -0.01116498 0.80578078 1 C C8 1 0.75105572 0.45489169 0.22748698 1 C C9 1 0.78404442 0.51674080 0.89189640 1

C-102901-5226-46

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48447000 _cell_length_b 4.67500000 _cell_length_c 4.08619000 _cell_angle_alpha 96.67069000 _cell_angle_beta 89.95589000 _cell_angle_gamma 105.36443000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 45.43230253 _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 0.30887528 0.52467211 0.99839578 1 C C1 1 0.96645497 0.83778039 0.40458144 1 C C2 1 0.69762350 0.29643898 0.46694869 1 C C3 1 0.53901238 -0.01827011 0.28522300 1 C C4 1 0.48034982 0.86551726 0.92965233 1 C C5 1 0.19627503 0.29386094 0.69182947 1 C C6 1 0.80802119 0.52300070 0.22429294 1 C C7 1 1.02478252 -0.04791817 0.76039145 1

C-53832-8784-30

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.73893000 _cell_length_b 4.80677000 _cell_length_c 3.62206000 _cell_angle_alpha 112.14983000 _cell_angle_beta 89.58863000 _cell_angle_gamma 94.61556000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 44.00964027 _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 0.45499632 0.29634602 0.18981257 1 C C1 1 0.45423282 0.98745159 0.15335811 1 C C2 1 0.45414905 0.98750905 0.53497614 1 C C3 1 0.45457013 0.48697452 0.59404049 1 C C4 1 0.45465902 0.79682309 0.74913019 1 C C5 1 0.45508009 0.29628856 0.80819454 1

C-113072-9570-67

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48504000 _cell_length_b 4.78083000 _cell_length_c 4.68105000 _cell_angle_alpha 76.26211000 _cell_angle_beta 74.56468000 _cell_angle_gamma 58.66190000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 45.45430694 _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 0.49014786 0.37829248 0.44447605 1 C C1 1 0.21740871 0.15215632 0.44242025 1 C C2 1 0.45641523 0.08367201 0.10190659 1 C C3 1 0.46709448 0.55831003 0.13074235 1 C C4 1 0.15840247 0.43942479 0.98611897 1 C C5 1 0.13472637 0.62000687 0.67251353 1 C C6 1 0.16932968 0.91382556 1.01603904 1 C C7 1 0.40742460 0.84627683 0.67496161 1

C-73663-9884-37

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.57125000 _cell_length_b 4.85023000 _cell_length_c 4.24292000 _cell_angle_alpha 89.81873000 _cell_angle_beta 75.72794000 _cell_angle_gamma 109.79154000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 48.03357401 _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 0.92444602 0.60255855 -0.02841113 1 C C1 1 0.06786629 0.13243267 0.95075636 1 C C2 1 0.12741179 0.88602753 0.43638419 1 C C3 1 0.96077758 0.60007955 0.29795812 1 C C4 1 0.75949466 0.31662116 0.83228625 1 C C5 1 0.00816149 0.85708698 0.79390853 1 C C6 1 0.81949480 0.07003331 0.31723933 1 C C7 1 0.87906627 0.34550176 0.47485976 1

C-189717-5242-12

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.16972000 _cell_length_b 2.42966000 _cell_length_c 5.71305000 _cell_angle_alpha 99.34237000 _cell_angle_beta 87.73567000 _cell_angle_gamma 84.61389000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 43.15569866 _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 0.87716814 0.59805003 1.01135779 1 C C1 1 0.21386902 0.93117787 0.67890732 1 C C2 1 0.65336161 0.70856405 0.23268581 1 C C3 1 0.54369113 0.26466641 0.34472062 1 C C4 1 -0.01392222 0.04200365 -0.10068332 1 C C5 1 0.32393481 0.37501478 0.56697318 1

C-113039-2678-24

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.15611000 _cell_length_b 6.13296000 _cell_length_c 7.99398000 _cell_angle_alpha 52.23735000 _cell_angle_beta 78.01446000 _cell_angle_gamma 70.84591000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C16 _cell_volume 115.54883217 _cell_formula_units_Z 16 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C C0 1 0.52154041 0.41807519 0.60121289 1 C C1 1 0.52703013 0.15013023 0.65418565 1 C C2 1 0.69854503 0.66638252 0.89904839 1 C C3 1 0.59523639 0.69820197 0.72529931 1 C C4 1 0.75983042 0.92127699 0.01962322 1 C C5 1 -0.21965554 0.66141241 0.23674856 1 C C6 1 0.65389032 0.92318964 0.86271010 1 C C7 1 0.97221446 0.16177018 0.12130030 1 C C8 1 0.79530346 0.17503519 0.96591101 1 C C9 1 -0.00841871 0.40741179 0.25061437 1 C C10 1 0.63678098 0.43360990 0.75755898 1 C C11 1 -0.12144679 0.42373770 1.08383355 1 C C12 1 0.20870457 -0.03942115 0.31626242 1 C C13 1 0.44864367 1.00544996 0.57119288 1 C C14 1 0.48935142 0.67920684 0.38539146 1 C C15 1 1.21763518 0.11904613 0.39416892 1

C-142769-958-45

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43174000 _cell_length_b 3.27238000 _cell_length_c 7.58861000 _cell_angle_alpha 72.48547000 _cell_angle_beta 90.95659000 _cell_angle_gamma 91.13826000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 57.57245125 _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 0.92875244 0.50830313 0.77429217 1 C C1 1 0.42885069 0.34360146 0.35841352 1 C C2 1 -0.07112701 -0.15622229 0.60847514 1 C C3 1 0.92873679 0.50828182 0.27428087 1 C C4 1 0.42872283 1.00786969 0.02412796 1 C C5 1 0.42878498 1.00872021 0.52444588 1 C C6 1 0.42883823 0.34321694 0.85827397 1 C C7 1 0.92881505 0.84304112 0.10820758 1

C-41280-7698-7

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43109000 _cell_length_b 4.23499000 _cell_length_c 4.27850000 _cell_angle_alpha 97.63301000 _cell_angle_beta 81.84983000 _cell_angle_gamma 98.01078000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 42.89126483 _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 -0.07510522 0.25620185 0.54326507 1 C C1 1 0.25829099 0.92148230 0.87510543 1 C C2 1 0.47963269 0.36724951 0.43131151 1 C C3 1 0.81293089 0.03334882 0.76414897 1 C C4 1 0.14637462 0.69906907 0.09643584 1 C C5 1 0.59169753 0.58808575 0.20839788 1

C-142779-5330-44

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.45514000 _cell_length_b 3.66162000 _cell_length_c 6.41972000 _cell_angle_alpha 76.95015000 _cell_angle_beta 101.08129000 _cell_angle_gamma 109.57155000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 52.54433714 _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 0.31631668 0.79444058 0.06612433 1 C C1 1 0.68848406 0.62473567 -0.02144089 1 C C2 1 0.45926270 0.21801726 0.92972735 1 C C3 1 0.94704192 0.70705790 0.41081888 1 C C4 1 0.66593020 0.82199550 0.73575668 1 C C5 1 0.40941539 0.74099031 0.30305936 1 C C6 1 0.03740914 0.65262863 0.64775394 1 C C7 1 0.89158091 0.22900437 0.78379186 1

C-193926-6320-5

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43074000 _cell_length_b 3.06746000 _cell_length_c 5.91969000 _cell_angle_alpha 95.06174000 _cell_angle_beta 80.72195000 _cell_angle_gamma 84.87967000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 43.15003826 _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 -0.02379242 1.18712441 0.81572717 1 C C1 1 0.19943166 0.74605193 0.37018122 1 C C2 1 0.30955921 0.52055097 0.14899339 1 C C3 1 0.64289249 0.85392487 0.48232747 1 C C4 1 0.53274675 0.07925147 0.70358092 1 C C5 1 0.86608003 0.41262537 1.03691500 1

C-170342-4227-46

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.44069000 _cell_length_b 4.19828000 _cell_length_c 7.63966000 _cell_angle_alpha 90.44512000 _cell_angle_beta 108.68613000 _cell_angle_gamma 89.94558000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 74.15259373 _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 0.16665791 0.19218044 0.83025727 1 C C1 1 0.96094249 0.14554593 0.62534557 1 C C2 1 0.67290637 0.70901298 0.33571692 1 C C3 1 0.74290513 0.34508649 0.90634149 1 C C4 1 0.37644213 1.06624271 0.54037445 1 C C5 1 0.23327056 0.83827542 0.39723355 1 C C6 1 0.70857832 0.68974936 0.87154234 1 C C7 1 0.20004271 0.84706298 -0.13771449 1 C C8 1 0.53372102 0.47830004 0.19412440 1 C C9 1 -0.04943074 0.39621616 0.11047281 1

C-176679-1286-47

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47306000 _cell_length_b 4.47157000 _cell_length_c 4.24650000 _cell_angle_alpha 111.36867000 _cell_angle_beta 89.97117000 _cell_angle_gamma 123.63090000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 35.16340577 _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 0.83138790 0.50126948 0.07790115 1 C C1 1 0.39673704 0.06637921 0.80029163 1 C C2 1 0.28552313 0.45522274 0.57723360 1 C C3 1 0.98827486 0.65815514 0.80014163 1 C C4 1 0.44280298 0.61252885 0.29959587 1 C C5 1 -0.12269741 0.04692479 0.57722902 1

C-193918-9298-25

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48193000 _cell_length_b 3.68977000 _cell_length_c 4.21693000 _cell_angle_alpha 104.70642000 _cell_angle_beta 90.01078000 _cell_angle_gamma 109.64851000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 35.02205565 _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 0.95542787 0.70933786 0.55915444 1 C C1 1 0.17830679 0.15443722 0.76557234 1 C C2 1 0.63367234 0.06958729 0.26210178 1 C C3 1 0.43644461 0.67145935 0.33707983 1 C C4 1 0.21190767 0.22602414 0.13092704 1 C C5 1 0.75659661 0.31149714 0.63470978 1

C-126175-5026-4

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48122000 _cell_length_b 3.68771000 _cell_length_c 4.21776000 _cell_angle_alpha 75.06100000 _cell_angle_beta 89.88942000 _cell_angle_gamma 70.39627000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 34.97487760 _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 0.94508908 0.91084018 0.92420911 1 C C1 1 0.42580104 -0.04923384 0.70165617 1 C C2 1 0.20178335 0.39645428 0.49534665 1 C C3 1 0.62353987 0.55283145 0.62633692 1 C C4 1 0.16578360 0.46560981 0.13049482 1 C C5 1 0.74430045 0.30828333 0.99992543 1

C-177256-4099-45

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43208000 _cell_length_b 3.79499000 _cell_length_c 8.40311000 _cell_angle_alpha 48.34823000 _cell_angle_beta 89.99727000 _cell_angle_gamma 90.02280000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 57.95142313 _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 0.90145832 0.80681987 0.03177190 1 C C1 1 0.90150397 0.80597260 0.53198556 1 C C2 1 0.40153069 0.80597271 0.28198200 1 C C3 1 0.90152434 0.80860003 0.36448994 1 C C4 1 0.40150174 0.80858713 0.61448347 1 C C5 1 0.40148092 -0.19316723 0.78177838 1 C C6 1 0.40145197 0.80944719 0.11427985 1 C C7 1 -0.09852131 -0.19055270 0.86427629 1

C-41306-4542-4

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47648000 _cell_length_b 4.25729000 _cell_length_c 5.94193000 _cell_angle_alpha 110.92870000 _cell_angle_beta 102.03715000 _cell_angle_gamma 90.01307000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 57.03494594 _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 0.79072356 0.42917215 0.36655080 1 C C1 1 0.12811236 0.76653251 0.04104966 1 C C2 1 0.09235709 1.07347820 0.97025212 1 C C3 1 -0.04064545 0.07344600 0.70389537 1 C C4 1 0.33115374 0.29524178 0.44724546 1 C C5 1 0.27158378 0.90714487 0.32579637 1 C C6 1 0.82664407 0.80677014 0.43781515 1 C C7 1 0.45915785 0.28886213 0.70370358 1 C C8 1 0.58741920 0.55213077 0.95964299 1 C C9 1 0.64686940 0.28584154 0.08144351 1

C-47642-4937-21

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.59310000 _cell_length_b 4.78069000 _cell_length_c 4.86251000 _cell_angle_alpha 89.57291000 _cell_angle_beta 112.72792000 _cell_angle_gamma 109.70323000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 71.80041698 _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 0.35559320 0.03156345 0.37204362 1 C C1 1 0.70892470 0.04256590 0.69417440 1 C C2 1 0.43288790 0.89617994 0.87015923 1 C C3 1 0.91074373 0.84753618 0.34957124 1 C C4 1 0.92084092 0.33992526 0.32165585 1 C C5 1 0.68492018 0.53565235 0.67929776 1 C C6 1 0.62074602 1.01850593 0.19930244 1 C C7 1 0.36116983 0.37613464 0.36351936 1 C C8 1 0.65443967 0.52838872 0.19885866 1 C C9 1 0.97060539 0.36310986 0.69753838 1 C C10 1 0.44062817 0.55292504 0.87019037 1 C C11 1 -0.04641551 -0.15171027 0.67076539 1

C-176659-6916-51

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47552000 _cell_length_b 3.72092000 _cell_length_c 4.24126000 _cell_angle_alpha 64.16744000 _cell_angle_beta 89.95894000 _cell_angle_gamma 89.95422000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 35.16320110 _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 0.33237568 0.90282415 0.49450427 1 C C1 1 0.33253502 0.31084601 0.49437256 1 C C2 1 0.33254459 0.46811586 0.77240756 1 C C3 1 0.83247632 0.35665112 0.99357215 1 C C4 1 0.83251014 0.92180696 0.27149969 1 C C5 1 0.83256775 0.51364939 0.27169998 1

C-34637-5565-35

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.23220000 _cell_length_b 3.26783000 _cell_length_c 4.86255000 _cell_angle_alpha 71.16376000 _cell_angle_beta 66.91763000 _cell_angle_gamma 55.03553000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 50.26758975 _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 0.39966921 0.84751939 0.87879996 1 C C1 1 0.49760546 0.15320202 0.33478055 1 C C2 1 0.00203792 -0.04566368 0.91099929 1 C C3 1 -0.07966842 1.04908390 0.61866688 1 C C4 1 0.09998222 0.25948218 0.36699508 1 C C5 1 0.58006001 0.05669604 0.62703573 1 C C6 1 0.84371912 0.64933600 0.16949377 1 C C7 1 0.65584758 0.45837484 1.07638123 1

C-53799-3713-25

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43083000 _cell_length_b 5.81328000 _cell_length_c 4.87455000 _cell_angle_alpha 53.34561000 _cell_angle_beta 60.05491000 _cell_angle_gamma 89.97592000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 43.27495187 _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 0.73808043 0.82408670 0.79288669 1 C C1 1 0.95169721 0.68098205 0.07946553 1 C C2 1 0.66286895 0.33134051 0.36830098 1 C C3 1 1.02807939 0.17379743 0.50309964 1 C C4 1 0.66143483 0.74089324 0.36914445 1 C C5 1 0.02705869 0.76376657 0.50372180 1

C-113030-1519-23

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43076000 _cell_length_b 4.20329000 _cell_length_c 6.07121000 _cell_angle_alpha 112.38028000 _cell_angle_beta 96.92209000 _cell_angle_gamma 89.79523000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 56.87975366 _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 0.96815958 0.73732539 0.61990166 1 C C1 1 0.37838188 0.60830773 0.12015122 1 C C2 1 0.46776747 0.56972977 0.61909207 1 C C3 1 -0.03223692 0.06976655 0.61913628 1 C C4 1 0.37879010 0.27594038 0.12100231 1 C C5 1 0.87879450 0.77590359 0.12095810 1 C C6 1 0.87839799 0.10834475 0.12019272 1 C C7 1 0.46817569 0.23736241 0.61994316 1