Datasets:

albertvillanova

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carbon_24

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C-126165-3752-11

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.45083000 _cell_length_b 4.63956000 _cell_length_c 4.53659000 _cell_angle_alpha 94.48626000 _cell_angle_beta 74.36700000 _cell_angle_gamma 121.90494000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 42.04126658 _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 -0.00712868 0.28308823 0.40097165 1 C C1 1 0.87304333 0.75979419 0.59455388 1 C C2 1 1.01452468 0.14966296 0.09317190 1 C C3 1 0.51202274 0.08061087 0.95947369 1 C C4 1 0.65084874 0.47036236 0.45848719 1 C C5 1 0.53166299 0.94714829 0.65111328 1

C-136237-3205-39

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48274000 _cell_length_b 4.49020000 _cell_length_c 3.84494000 _cell_angle_alpha 90.03835000 _cell_angle_beta 90.01665000 _cell_angle_gamma 123.58957000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 35.70612434 _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 0.85019776 0.61517453 0.60131508 1 C C1 1 0.85089403 0.61559907 0.19066103 1 C C2 1 0.58308314 0.34811715 0.89594024 1 C C3 1 0.58667458 0.85181222 0.60157466 1 C C4 1 0.85448548 0.11929413 0.89629545 1 C C5 1 0.58737086 0.85223675 0.19092061 1

C-148238-9656-24

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.46637000 _cell_length_b 3.19791000 _cell_length_c 7.90236000 _cell_angle_alpha 69.37463000 _cell_angle_beta 89.99060000 _cell_angle_gamma 67.28277000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 53.13681109 _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 0.37871439 0.50528687 0.59840950 1 C C1 1 0.56198284 0.13615049 0.33314164 1 C C2 1 0.47127110 0.31937468 0.14868413 1 C C3 1 0.92322681 0.41632772 0.04870892 1 C C4 1 0.01787428 0.22739224 0.59894106 1 C C5 1 0.83252695 0.59865344 0.86436772 1 C C6 1 0.11728789 1.02664772 0.44052566 1 C C7 1 0.27880925 0.70646195 0.75700148 1

C-134162-3158-38

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.19445000 _cell_length_b 5.59961000 _cell_length_c 7.28393000 _cell_angle_alpha 86.86326000 _cell_angle_beta 111.84455000 _cell_angle_gamma 130.39078000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 88.85165195 _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 0.87845299 0.61380062 0.66170574 1 C C1 1 0.44945878 0.86380746 0.82679667 1 C C2 1 0.68205015 0.77638798 -0.00636485 1 C C3 1 1.07620583 0.45112322 0.34263662 1 C C4 1 0.24553418 1.02725905 0.14984969 1 C C5 1 -0.03144059 1.02931100 0.49694568 1 C C6 1 0.78387388 0.19623339 0.82660764 1 C C7 1 0.35689635 0.44856296 0.99297032 1 C C8 1 0.74631772 0.12445534 0.34340454 1 C C9 1 0.64421400 0.70159615 0.49608694 1 C C10 1 0.57463849 0.35431876 0.14942934 1 C C11 1 0.54600942 0.28151858 0.66178127 1

C-57156-2568-43

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.55759000 _cell_length_b 3.28556000 _cell_length_c 5.02518000 _cell_angle_alpha 79.80339000 _cell_angle_beta 67.29671000 _cell_angle_gamma 103.50583000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 50.29677526 _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 0.40345175 0.33481323 0.30687912 1 C C1 1 0.33165293 0.47127056 0.55956654 1 C C2 1 0.85696570 0.40040530 0.10884465 1 C C3 1 0.13680480 0.86959460 1.01817208 1 C C4 1 0.66113300 0.79557318 0.56822810 1 C C5 1 0.58983305 0.93533849 0.81972419 1 C C6 1 0.95620896 1.19529747 -0.14876861 1 C C7 1 0.03658351 0.07512757 0.27574045 1

C-157685-398-14

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48798000 _cell_length_b 2.48823000 _cell_length_c 6.57727000 _cell_angle_alpha 112.25749000 _cell_angle_beta 79.06186000 _cell_angle_gamma 120.02069000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 32.62836445 _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 0.78082611 0.87327550 0.76615904 1 C C1 1 0.78076989 0.62291870 0.51587745 1 C C2 1 0.11424438 0.95643030 0.18239008 1 C C3 1 0.11409302 0.20617817 0.43250085 1 C C4 1 0.44768508 0.54036700 0.09965577 1 C C5 1 0.44743352 0.29008034 0.84955320 1

C-13915-4927-3

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.12912000 _cell_length_b 3.63478000 _cell_length_c 3.57038000 _cell_angle_alpha 97.65862000 _cell_angle_beta 77.21954000 _cell_angle_gamma 123.85032000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 43.39690338 _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 0.37492501 0.17694469 0.18579749 1 C C1 1 0.87509999 0.23844074 0.68479092 1 C C2 1 0.56534782 0.58251874 0.99134109 1 C C3 1 0.56493530 0.96178427 0.99203922 1 C C4 1 0.06455580 0.02284608 0.49059939 1 C C5 1 -0.12595332 0.61730367 0.68514279 1

C-80160-4880-46

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43071000 _cell_length_b 4.20452000 _cell_length_c 6.15770000 _cell_angle_alpha 64.75472000 _cell_angle_beta 91.64895000 _cell_angle_gamma 90.04526000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 56.89277177 _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 0.44709813 0.96076629 -0.04533663 1 C C1 1 0.44701858 0.62891915 -0.04697745 1 C C2 1 -0.05292930 0.46077394 0.95466906 1 C C3 1 0.86822066 0.11705585 0.45376479 1 C C4 1 0.86831371 0.44887311 0.45542246 1 C C5 1 0.94702577 0.12893330 -0.04700897 1 C C6 1 0.36822313 0.61705520 0.45377190 1 C C7 1 0.36830891 -0.05112285 0.45541562 1

C-193944-7687-37

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48821000 _cell_length_b 4.30572000 _cell_length_c 6.09318000 _cell_angle_alpha 118.14363000 _cell_angle_beta 90.00573000 _cell_angle_gamma 106.78845000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 54.38450764 _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 0.49105513 0.09650280 0.64579964 1 C C1 1 0.49193958 0.09642526 -0.10414968 1 C C2 1 0.29175487 0.69636950 1.09576333 1 C C3 1 0.29275827 0.69671702 0.84583482 1 C C4 1 0.89105988 0.89656375 0.24575082 1 C C5 1 0.89066717 0.89630909 0.49576885 1 C C6 1 0.09310137 0.29670817 0.04587057 1 C C7 1 0.69348779 0.49669273 0.69584327 1 C C8 1 0.69411915 0.49682781 0.44589811 1 C C9 1 0.09390250 0.29677097 0.29586227 1

C-177226-1356-16

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.45452000 _cell_length_b 4.38721000 _cell_length_c 5.74356000 _cell_angle_alpha 123.38919000 _cell_angle_beta 115.75462000 _cell_angle_gamma 90.34533000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 43.97058797 _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 0.79327146 0.54486449 0.43593635 1 C C1 1 0.46055204 0.71305110 0.25398988 1 C C2 1 -0.02516531 1.03910115 -0.05374438 1 C C3 1 0.06717059 0.34655483 0.88857972 1 C C4 1 0.41342374 0.32752490 0.70360000 1 C C5 1 1.02175934 0.96163431 0.33834921 1 C C6 1 0.50762950 0.63536140 0.64615840 1 C C7 1 0.68973514 0.13011752 0.15662443 1

C-184035-5891-17

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.04888000 _cell_length_b 4.59016000 _cell_length_c 3.62319000 _cell_angle_alpha 109.28352000 _cell_angle_beta 84.59772000 _cell_angle_gamma 75.17613000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 45.37287434 _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 0.39935491 0.73400139 0.93165993 1 C C1 1 0.70309614 0.42548065 0.89701506 1 C C2 1 0.70362801 0.42503512 0.27820937 1 C C3 1 0.89534944 0.23354538 0.49129887 1 C C4 1 0.21005410 0.92636488 0.33741921 1 C C5 1 0.39898710 0.73441938 0.55046156 1

C-134185-1570-18

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.51442000 _cell_length_b 4.55466000 _cell_length_c 6.37476000 _cell_angle_alpha 107.09300000 _cell_angle_beta 98.29072000 _cell_angle_gamma 92.86234000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 68.72211720 _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 0.05112767 0.09790993 0.26739437 1 C C1 1 -0.30155437 0.51933389 0.64608278 1 C C2 1 0.59687035 0.56061857 0.41252548 1 C C3 1 0.35650064 0.33739718 0.92622708 1 C C4 1 0.96287415 0.50664029 0.05613822 1 C C5 1 1.12279861 0.86665772 0.08964141 1 C C6 1 0.11067096 0.06000507 0.49514444 1 C C7 1 1.21246215 0.36019686 0.68426563 1 C C8 1 0.04211242 0.43370834 0.27922773 1 C C9 1 0.61482618 0.90001434 0.52816054 1 C C10 1 0.70326557 0.86026281 0.75958959 1 C C11 1 0.24990967 -0.01983820 0.89478532 1

C-126187-3348-6

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.46527000 _cell_length_b 3.38399000 _cell_length_c 6.28507000 _cell_angle_alpha 56.72183000 _cell_angle_beta 78.66072000 _cell_angle_gamma 68.62548000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 40.81932533 _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 -0.03104047 0.72641965 0.37963287 1 C C1 1 0.59795567 0.07179179 0.77947996 1 C C2 1 0.81888632 0.54946188 0.85433445 1 C C3 1 0.44794043 0.89546699 0.25427931 1 C C4 1 1.00795944 0.37706278 0.65421915 1 C C5 1 0.40881340 0.24429471 0.97965006 1

C-157713-6979-10

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.46013000 _cell_length_b 2.55138000 _cell_length_c 6.28583000 _cell_angle_alpha 77.48645000 _cell_angle_beta 101.31914000 _cell_angle_gamma 90.13209000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 37.73464163 _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 0.93945968 0.82018677 0.42094585 1 C C1 1 0.29129955 0.47714136 0.12978938 1 C C2 1 1.05155945 0.70546447 0.65039958 1 C C3 1 -0.38863936 0.64814958 0.76829695 1 C C4 1 0.72455774 0.54273503 -0.00179783 1 C C5 1 0.37327744 0.88794258 0.29001368 1

C-193907-1650-4

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.51291000 _cell_length_b 4.18580000 _cell_length_c 4.18843000 _cell_angle_alpha 70.21810000 _cell_angle_beta 107.46827000 _cell_angle_gamma 72.55477000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 35.37030494 _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 0.55782532 0.79634817 0.64214984 1 C C1 1 0.07693339 0.47132898 0.35569552 1 C C2 1 0.40799965 0.14080857 0.68599950 1 C C3 1 0.92663792 0.42732029 0.01143757 1 C C4 1 -0.07355406 0.81578207 0.39942356 1 C C5 1 0.55812058 0.18460522 1.03043082 1

C-80176-5093-51

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43085000 _cell_length_b 4.06974000 _cell_length_c 6.11122000 _cell_angle_alpha 70.57173000 _cell_angle_beta 87.68086000 _cell_angle_gamma 88.27505000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 56.95972005 _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 0.40963367 0.66118536 0.18070699 1 C C1 1 -0.09030304 0.16138994 0.93059698 1 C C2 1 0.90983453 0.16122282 0.43041804 1 C C3 1 0.90980623 0.82888952 0.59755919 1 C C4 1 0.40993081 0.32889607 0.34787773 1 C C5 1 0.90985122 0.82877712 0.09732378 1 C C6 1 0.40953827 0.66144594 0.68105263 1 C C7 1 0.40979032 0.32915633 0.84813956 1

C-157713-6979-5

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.50052000 _cell_length_b 4.24767000 _cell_length_c 8.07206000 _cell_angle_alpha 107.64413000 _cell_angle_beta 87.36829000 _cell_angle_gamma 87.89654000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C14 _cell_volume 81.50154176 _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 0.17356779 0.85918874 0.47879266 1 C C1 1 0.44572542 0.95157061 0.21277102 1 C C2 1 0.39160481 0.68102482 0.30029063 1 C C3 1 0.48209140 0.37845661 0.76492179 1 C C4 1 0.21421071 0.73211450 0.60641596 1 C C5 1 -0.01486515 0.25670792 0.83810649 1 C C6 1 -0.03434634 0.20128318 0.47861750 1 C C7 1 0.50617359 0.75189027 0.85960862 1 C C8 1 0.43699459 0.37710964 0.57516411 1 C C9 1 0.94294869 0.15691932 0.27652982 1 C C10 1 0.46886460 0.71150996 0.03528294 1 C C11 1 0.92107263 0.47310142 0.22756354 1 C C12 1 -0.03509251 0.49293871 0.03325594 1 C C13 1 1.02648748 0.88617720 0.79618520 1

C-134183-9440-28

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47673000 _cell_length_b 6.19330000 _cell_length_c 7.51462000 _cell_angle_alpha 96.86880000 _cell_angle_beta 89.98086000 _cell_angle_gamma 78.44316000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C16 _cell_volume 112.08533592 _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 0.84708625 0.90787826 0.33922003 1 C C1 1 0.63314090 0.33093565 0.25893778 1 C C2 1 0.75794691 1.07878803 0.70790729 1 C C3 1 0.44172811 0.71310450 0.64318986 1 C C4 1 0.31810970 -0.04287284 0.73448194 1 C C5 1 0.29514056 1.01032395 0.32782141 1 C C6 1 0.51382203 0.57204161 0.28420515 1 C C7 1 0.56994770 0.45276671 1.09541264 1 C C8 1 0.17533367 0.24802682 0.33446037 1 C C9 1 0.95515221 0.68497017 0.91800855 1 C C10 1 0.41777172 0.75965358 0.84395070 1 C C11 1 0.66507554 0.26571167 0.62599536 1 C C12 1 -0.01098331 0.61768017 0.55621778 1 C C13 1 0.12192741 0.35255395 0.55004243 1 C C14 1 -0.03702473 0.67284864 0.36021270 1 C C15 1 0.04085344 0.51136623 1.01210350 1

C-90796-891-20

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48025000 _cell_length_b 5.96079000 _cell_length_c 5.47254000 _cell_angle_alpha 62.62213000 _cell_angle_beta 89.90213000 _cell_angle_gamma 77.93100000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 69.84041690 _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 0.19244775 0.09603350 0.55937003 1 C C1 1 0.56556291 0.34124849 0.72946701 1 C C2 1 0.38205976 0.71105875 0.94278026 1 C C3 1 0.62119543 0.23716803 0.03695741 1 C C4 1 -0.00343126 0.48172594 0.55687093 1 C C5 1 0.05309472 0.37107658 0.33368326 1 C C6 1 0.52813022 0.42373623 0.15482944 1 C C7 1 0.69150385 0.09599278 0.71160115 1 C C8 1 0.76381527 -0.04413888 1.17784201 1 C C9 1 0.32967447 0.82112983 0.60909897 1 C C10 1 0.85749600 0.76853739 0.48274319 1 C C11 1 0.81103076 0.85160577 0.97519373 1

C-106873-5485-61

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47418000 _cell_length_b 4.96449000 _cell_length_c 4.30395000 _cell_angle_alpha 89.99204000 _cell_angle_beta 90.00353000 _cell_angle_gamma 119.90125000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 45.82843969 _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 0.73579852 0.72633698 -0.16208540 1 C C1 1 0.73646507 0.72704633 0.47704744 1 C C2 1 0.37521209 0.36614872 0.47621674 1 C C3 1 0.73637579 0.22707647 0.33708915 1 C C4 1 0.37454555 0.36543937 0.83708390 1 C C5 1 0.37537930 0.86616918 0.33790771 1 C C6 1 0.37463482 0.86540923 -0.02295781 1 C C7 1 0.73563131 0.22631652 -0.02377637 1

C-176663-4376-18

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.45000000 _cell_length_b 5.25108000 _cell_length_c 5.42897000 _cell_angle_alpha 64.16332000 _cell_angle_beta 89.92326000 _cell_angle_gamma 89.96762000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 62.86277694 _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 0.55416064 0.77181503 0.92945883 1 C C1 1 0.55372559 0.68111823 0.69716324 1 C C2 1 0.55388979 0.56142680 0.24588255 1 C C3 1 0.05395614 0.22535501 0.86104443 1 C C4 1 0.05382676 0.79734622 0.51804996 1 C C5 1 0.05391872 0.91600343 0.97040412 1 C C6 1 0.55359123 0.25233781 0.35617717 1 C C7 1 1.05406064 0.11088069 0.40616833 1 C C8 1 0.05374369 0.70571928 0.28632168 1 C C9 1 0.55420339 0.36709480 0.80913470 1

C-96696-5300-20

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47594000 _cell_length_b 3.72177000 _cell_length_c 4.92104000 _cell_angle_alpha 112.27079000 _cell_angle_beta 120.25531000 _cell_angle_gamma 89.95571000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 35.20723472 _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 0.09622451 0.63349969 0.53803475 1 C C1 1 0.37272856 0.42994478 0.31498074 1 C C2 1 0.37359627 0.02203663 0.31538869 1 C C3 1 0.09665131 1.04137312 0.53779263 1 C C4 1 0.37409073 0.47633161 0.81588812 1 C C5 1 1.09578051 0.58694988 1.03716447 1

C-142751-9264-30

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43301000 _cell_length_b 5.82879000 _cell_length_c 4.64334000 _cell_angle_alpha 112.78878000 _cell_angle_beta 103.93296000 _cell_angle_gamma 76.96830000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 58.27622904 _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 0.76205671 0.87098217 0.90317582 1 C C1 1 0.67871394 0.45486441 0.31991004 1 C C2 1 1.01206388 0.12047064 0.65262570 1 C C3 1 0.92870877 0.70544964 1.07052085 1 C C4 1 0.26203144 0.37104856 0.40325693 1 C C5 1 0.17872257 -0.04515949 0.81987616 1 C C6 1 0.51208467 0.62038201 0.15251012 1 C C7 1 0.42868061 0.20552776 0.57061307 1

C-126183-8981-51

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47838000 _cell_length_b 2.47762000 _cell_length_c 6.31099000 _cell_angle_alpha 78.68215000 _cell_angle_beta 89.98868000 _cell_angle_gamma 59.97065000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 32.67829671 _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 0.51377058 0.70664340 0.67177361 1 C C1 1 0.87535444 0.98390162 0.75591841 1 C C2 1 0.73331826 0.26586937 0.33700332 1 C C3 1 0.42857366 0.87588593 0.42070091 1 C C4 1 0.65146454 0.43021448 0.08975100 1 C C5 1 -0.04182408 0.81802990 1.00684775 1

C-184046-597-47

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.51772000 _cell_length_b 4.83676000 _cell_length_c 3.32007000 _cell_angle_alpha 133.36688000 _cell_angle_beta 89.99822000 _cell_angle_gamma 111.33360000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 35.55457433 _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 0.11901043 0.78225504 0.47013250 1 C C1 1 0.65490779 0.55014231 1.07158530 1 C C2 1 0.11868241 0.47739214 0.49911515 1 C C3 1 0.42265497 0.78168982 0.13675570 1 C C4 1 0.35093058 0.24604784 0.10065515 1 C C5 1 0.65444593 0.24554415 0.43379060 1

C-72754-2980-33

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.51274000 _cell_length_b 4.18296000 _cell_length_c 4.18505000 _cell_angle_alpha 58.88214000 _cell_angle_beta 107.42549000 _cell_angle_gamma 107.36967000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 35.36899674 _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 0.13567225 0.87007528 -0.02837963 1 C C1 1 0.33250795 0.58299208 0.64650475 1 C C2 1 0.94525429 0.19488605 0.25898905 1 C C3 1 -0.05463724 0.82657932 0.62720361 1 C C4 1 0.33263637 0.21465343 0.01535674 1 C C5 1 1.13551048 0.53918744 0.30222269 1

C-72712-3931-29

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.39470000 _cell_length_b 3.31315000 _cell_length_c 6.26699000 _cell_angle_alpha 67.63889000 _cell_angle_beta 67.20641000 _cell_angle_gamma 92.55149000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 58.55287650 _cell_formula_units_Z 10 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C C0 1 1.04141717 0.47326624 0.30815201 1 C C1 1 0.11176850 1.01088001 0.90126873 1 C C2 1 0.43425988 1.29804388 0.17041130 1 C C3 1 0.83783107 0.41277713 0.58312999 1 C C4 1 0.09123399 0.96338211 0.15361859 1 C C5 1 0.77098980 0.66710300 0.90806716 1 C C6 1 0.70954380 0.11516653 0.30863418 1 C C7 1 0.55672844 -0.04855196 0.75101417 1 C C8 1 0.06936184 0.46728612 0.73362820 1 C C9 1 0.52669541 0.74645855 0.58178097 1

C-142798-9552-27

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48617000 _cell_length_b 4.52439000 _cell_length_c 9.92516000 _cell_angle_alpha 127.98826000 _cell_angle_beta 75.49269000 _cell_angle_gamma 123.33640000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 72.85577245 _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 0.50360035 0.35684529 0.97059256 1 C C1 1 0.11530821 -0.03160666 -0.02950557 1 C C2 1 0.36534825 0.73587072 0.48871425 1 C C3 1 -0.05380047 0.57067877 0.24232620 1 C C4 1 0.77432854 0.14470205 0.48860647 1 C C5 1 0.46346462 0.72194515 0.87588950 1 C C6 1 1.06015346 0.31883492 0.87593534 1 C C7 1 0.39296979 0.41283790 0.13724583 1 C C8 1 0.69169008 0.80768146 0.73393243 1 C C9 1 0.13750921 0.64527773 0.62557189 1 C C10 1 0.31058854 0.07205337 0.37942152 1 C C11 1 0.71858542 0.48022949 0.37940429 1

C-75995-2520-32

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.67035000 _cell_length_b 4.35842000 _cell_length_c 4.92476000 _cell_angle_alpha 89.99710000 _cell_angle_beta 114.19219000 _cell_angle_gamma 91.66673000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 71.82566999 _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 0.41886614 0.41305569 0.94088325 1 C C1 1 0.60043877 0.89916999 -0.21852730 1 C C2 1 0.25314553 0.72186509 0.79970609 1 C C3 1 0.04479214 0.87623432 -0.02467341 1 C C4 1 0.56567126 0.89168315 0.46305354 1 C C5 1 0.91541117 0.72348064 0.45626517 1 C C6 1 0.07976275 0.23366820 0.97699069 1 C C7 1 0.75596629 0.41445112 0.30535937 1 C C8 1 0.17436462 0.73854801 0.27594288 1 C C9 1 1.13768765 0.37100978 0.26738142 1 C C10 1 0.53340567 0.24188323 0.45460538 1 C C11 1 0.63688680 0.25221447 0.78429714 1

C-136241-2721-16

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.46623000 _cell_length_b 3.51542000 _cell_length_c 7.40279000 _cell_angle_alpha 76.26443000 _cell_angle_beta 84.24438000 _cell_angle_gamma 65.03961000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 56.52242165 _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 0.32730479 0.27941421 0.96108671 1 C C1 1 0.32799368 0.87264488 0.77341469 1 C C2 1 0.15906633 0.35488218 0.36845818 1 C C3 1 0.63882958 0.14642669 0.77321186 1 C C4 1 0.63786355 0.55300473 0.96125436 1 C C5 1 0.48253363 0.57837356 0.63714078 1 C C6 1 0.48129573 0.84901408 1.09791559 1 C C7 1 0.98170630 0.63927774 0.51769557 1 C C8 1 0.80344525 0.07420854 0.36855438 1 C C9 1 -0.01915114 0.78990999 0.21755367 1

C-172939-8068-45

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.38979000 _cell_length_b 2.46123000 _cell_length_c 5.30606000 _cell_angle_alpha 89.99684000 _cell_angle_beta 95.19155000 _cell_angle_gamma 68.87487000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 41.09885204 _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 0.96779002 0.02811668 0.12199316 1 C C1 1 0.71644201 0.65133674 0.71898945 1 C C2 1 0.77632751 0.62276957 -0.00555252 1 C C3 1 0.61858823 0.20291284 0.31643052 1 C C4 1 0.42446617 0.79908825 0.19080989 1 C C5 1 0.68920257 0.16513482 0.59194211 1

C-107746-1080-55

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.52668000 _cell_length_b 4.71315000 _cell_length_c 4.79039000 _cell_angle_alpha 102.83610000 _cell_angle_beta 63.37925000 _cell_angle_gamma 78.09022000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 46.56194048 _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 0.20934709 0.15188329 0.25631886 1 C C1 1 1.07322817 0.47395887 0.44884750 1 C C2 1 0.90540915 1.02210071 0.52926607 1 C C3 1 0.15547669 0.14204972 0.74528045 1 C C4 1 -0.04098841 0.03236023 0.04029060 1 C C5 1 0.19732642 0.67431513 0.98374987 1 C C6 1 0.91648665 0.50080397 0.80193555 1 C C7 1 1.04097445 0.70017106 0.33647931 1

C-50204-1059-52

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47965000 _cell_length_b 6.42389000 _cell_length_c 7.96676000 _cell_angle_alpha 113.89687000 _cell_angle_beta 98.91999000 _cell_angle_gamma 84.35391000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C20 _cell_volume 114.53179115 _cell_formula_units_Z 20 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C C0 1 0.26801731 0.50048028 0.61368790 1 C C1 1 0.73612268 0.65316538 0.69153395 1 C C2 1 0.27295319 0.51254921 0.99501465 1 C C3 1 1.33606870 0.75840089 0.00718070 1 C C4 1 0.51238916 0.88407513 0.22713141 1 C C5 1 0.18442228 0.31953907 0.82320868 1 C C6 1 0.80043333 0.47903808 0.09885824 1 C C7 1 0.05472003 0.09349300 0.51892371 1 C C8 1 0.55987959 0.79997305 0.58123592 1 C C9 1 0.20101269 0.30267513 0.64977791 1 C C10 1 0.05241099 0.94477369 0.62268177 1 C C11 1 1.14833257 0.09433188 0.82771037 1 C C12 1 -0.12632846 0.26585665 0.30144196 1 C C13 1 0.35827837 0.64048156 0.38272806 1 C C14 1 0.79923034 0.25276805 0.11169721 1 C C15 1 0.77281162 0.66948263 0.28113173 1 C C16 1 0.71773193 0.05689055 0.93016300 1 C C17 1 -0.00392248 0.03215475 0.31506595 1 C C18 1 0.78570417 0.80650106 0.91264653 1 C C19 1 0.34344329 0.41285087 0.40186576 1

C-80202-9135-2

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.45052000 _cell_length_b 4.39300000 _cell_length_c 6.62880000 _cell_angle_alpha 77.77773000 _cell_angle_beta 93.21262000 _cell_angle_gamma 81.78816000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 68.75223464 _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 0.97564881 0.29076922 0.30266425 1 C C1 1 0.79660059 0.54955359 0.84639550 1 C C2 1 0.25887620 1.00946995 -0.04500643 1 C C3 1 0.13636675 -0.07072855 0.33676599 1 C C4 1 0.32619553 0.37771724 -0.03807038 1 C C5 1 0.39488702 0.44205954 0.18313481 1 C C6 1 -0.15293257 0.55006755 0.62310220 1 C C7 1 1.02171882 0.27638096 0.54160433 1 C C8 1 0.68259993 0.84353092 0.48019800 1 C C9 1 0.59901407 0.07676256 0.61313855 1 C C10 1 0.72516113 0.91651225 0.83965831 1 C C11 1 0.26540782 0.79630305 0.15952598 1

C-57148-8436-29

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47576000 _cell_length_b 4.79629000 _cell_length_c 4.79382000 _cell_angle_alpha 51.74002000 _cell_angle_beta 89.98962000 _cell_angle_gamma 90.01962000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 44.69726335 _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 0.54017493 0.67929695 0.52461315 1 C C1 1 1.03996599 0.06599788 0.65012831 1 C C2 1 0.54023563 0.30935016 0.89498220 1 C C3 1 0.53968811 0.48812412 1.07289888 1 C C4 1 1.04015069 0.10186595 0.94791908 1 C C5 1 0.03960875 0.43541748 0.28064461 1 C C6 1 1.04021562 0.73230470 0.31705436 1 C C7 1 0.53985208 0.85822917 0.70268471 1

C-90798-810-19

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48008000 _cell_length_b 5.95815000 _cell_length_c 5.47187000 _cell_angle_alpha 62.68141000 _cell_angle_beta 90.04562000 _cell_angle_gamma 102.00402000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 69.84918637 _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 0.97214347 0.44973417 -0.00273591 1 C C1 1 0.16723420 0.83502301 0.54965703 1 C C2 1 0.26082363 0.02213310 0.24551452 1 C C3 1 1.02840234 0.55393080 0.69004475 1 C C4 1 0.45987836 0.41890386 0.39434252 1 C C5 1 0.21750041 0.93815020 0.75407462 1 C C6 1 0.40198159 0.30910156 0.16990545 1 C C7 1 0.93459128 0.36586369 0.57356273 1 C C8 1 0.09800247 0.69378657 0.01741878 1 C C9 1 -0.26700607 0.96856298 0.12028240 1 C C10 1 0.59847864 0.69360859 0.16968734 1 C C11 1 0.78866139 1.07887167 0.78630476 1

C-172917-5417-13

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.54864000 _cell_length_b 4.61289000 _cell_length_c 7.50868000 _cell_angle_alpha 90.17155000 _cell_angle_beta 89.27757000 _cell_angle_gamma 101.38283000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C14 _cell_volume 86.53325944 _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 0.53358796 0.38118594 0.37361147 1 C C1 1 0.00239749 0.44061844 1.09956463 1 C C2 1 0.55100386 0.55662789 0.20533984 1 C C3 1 0.55073193 0.47733511 0.54920974 1 C C4 1 0.58083966 0.73069695 0.64097690 1 C C5 1 -0.36941894 0.71114890 0.84342473 1 C C6 1 0.81417150 0.00939787 0.91614809 1 C C7 1 0.98294923 0.25079704 0.79122758 1 C C8 1 0.82238582 0.09625035 0.08790424 1 C C9 1 0.53656540 0.06377152 0.38131450 1 C C10 1 0.06977898 0.53411307 0.90073261 1 C C11 1 0.49277827 0.23436632 0.67379301 1 C C12 1 0.49979189 0.98281151 0.55910049 1 C C13 1 0.64297664 -0.10095212 0.22877786 1

C-40100-7984-45

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.42560000 _cell_length_b 4.21436000 _cell_length_c 6.42534000 _cell_angle_alpha 130.82350000 _cell_angle_beta 112.18218000 _cell_angle_gamma 89.99577000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 43.07693587 _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 0.40459126 0.52723144 0.98807708 1 C C1 1 0.40130478 0.93471618 0.48482632 1 C C2 1 0.34280655 0.52739943 0.42552288 1 C C3 1 0.75274649 0.93464771 0.33589000 1 C C4 1 -0.25153797 0.34319903 0.83246570 1 C C5 1 0.81257891 0.34250760 0.39592683 1

C-13935-8914-37

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.45978000 _cell_length_b 3.39897000 _cell_length_c 5.99696000 _cell_angle_alpha 118.06475000 _cell_angle_beta 78.17048000 _cell_angle_gamma 111.17288000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 41.21923214 _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 0.17818199 0.64108438 0.49883266 1 C C1 1 0.71848275 0.32230519 0.09603578 1 C C2 1 0.58000972 0.57213660 0.62597389 1 C C3 1 -0.24722703 0.11128779 0.82025881 1 C C4 1 0.35149306 0.18094800 0.69321132 1 C C5 1 0.20719552 0.42639404 0.22285295 1

C-13895-3001-2

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.23095000 _cell_length_b 4.20371000 _cell_length_c 4.60328000 _cell_angle_alpha 86.53762000 _cell_angle_beta 97.82013000 _cell_angle_gamma 61.18604000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 70.31632340 _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 0.87693256 0.81254100 0.27107571 1 C C1 1 0.71015118 -0.09495049 0.49866880 1 C C2 1 1.16246842 0.45058131 0.26595837 1 C C3 1 0.43945826 0.71074521 0.85237559 1 C C4 1 0.13825932 0.36044802 0.94989302 1 C C5 1 -0.21865776 0.71213203 0.80046210 1 C C6 1 0.14736690 1.00736477 -0.08261911 1 C C7 1 0.80560364 0.00604633 0.96996050 1 C C8 1 0.44838880 0.35788004 0.81855489 1 C C9 1 0.42467339 0.26690589 0.50371683 1

C-28226-7086-20

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.42974000 _cell_length_b 2.43001000 _cell_length_c 8.74639000 _cell_angle_alpha 90.79253000 _cell_angle_beta 105.01182000 _cell_angle_gamma 59.99307000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 42.77805894 _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 0.22170570 1.22832091 0.37542926 1 C C1 1 0.04910220 0.86840162 0.03870323 1 C C2 1 0.62213247 0.03868512 0.70635115 1 C C3 1 0.88838980 0.89490495 0.37536360 1 C C4 1 0.95560530 0.37190937 0.70632717 1 C C5 1 0.71679983 0.53441143 0.03929188 1

C-184033-8328-11

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48185000 _cell_length_b 3.68776000 _cell_length_c 4.89813000 _cell_angle_alpha 113.09281000 _cell_angle_beta 120.48878000 _cell_angle_gamma 70.34885000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 34.99871557 _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 0.10263428 0.59859711 0.80411337 1 C C1 1 0.78770025 0.08444950 0.23240788 1 C C2 1 1.06218410 0.68724715 0.30838069 1 C C3 1 0.08594122 0.04449879 0.01060550 1 C C4 1 0.77198597 0.53000310 0.43912891 1 C C5 1 0.81113768 0.44216536 0.93476404 1

C-193934-9379-16

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48675000 _cell_length_b 3.95422000 _cell_length_c 6.25258000 _cell_angle_alpha 66.82751000 _cell_angle_beta 90.00066000 _cell_angle_gamma 89.99247000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 56.52245089 _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 0.81982291 0.65624882 0.40283525 1 C C1 1 0.81990544 0.90930601 0.00123542 1 C C2 1 0.81999800 0.96563170 0.73983813 1 C C3 1 0.31978356 0.14205346 1.00757521 1 C C4 1 0.31970232 0.43299219 0.76164655 1 C C5 1 0.81977115 0.36473169 0.64791239 1 C C6 1 0.31984630 0.88902746 0.40930267 1 C C7 1 0.32004267 0.83166413 0.67085551 1 C C8 1 -0.18029567 0.51927363 0.20210955 1 C C9 1 0.31971332 0.27890022 0.20848471 1

C-126187-3348-34

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.49386000 _cell_length_b 3.96059000 _cell_length_c 6.06784000 _cell_angle_alpha 89.94648000 _cell_angle_beta 78.15082000 _cell_angle_gamma 89.96276000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 58.65589358 _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 0.48375352 0.39235414 0.71676082 1 C C1 1 0.80333714 0.40780535 0.08384255 1 C C2 1 0.05523969 0.41564127 0.57302059 1 C C3 1 0.05538204 0.99468655 0.57287333 1 C C4 1 0.80333795 1.00227730 0.08356762 1 C C5 1 0.36992803 0.89260500 0.95166626 1 C C6 1 0.48397519 0.01709781 0.71659768 1 C C7 1 0.13946386 0.70573684 0.40688014 1 C C8 1 0.71203884 0.70561584 0.26379868 1 C C9 1 0.36969615 0.51689160 0.95183201 1

C-53812-2634-22

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.42907000 _cell_length_b 3.25215000 _cell_length_c 9.67970000 _cell_angle_alpha 78.97993000 _cell_angle_beta 89.00205000 _cell_angle_gamma 77.58322000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 73.27869787 _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 0.22964472 0.44310798 0.64055686 1 C C1 1 0.29705138 0.17180030 0.77298945 1 C C2 1 0.63279665 0.84195593 0.44044814 1 C C3 1 0.50239141 0.36951179 0.17267016 1 C C4 1 0.43276526 0.64132344 0.04028232 1 C C5 1 0.10136332 -0.02847803 0.37304349 1 C C6 1 0.89788777 0.77501568 0.97344347 1 C C7 1 0.83078262 0.03832179 0.83983054 1 C C8 1 0.03653248 0.23497475 0.23940587 1 C C9 1 0.69667551 0.57810107 0.57395450 1

C-152575-7588-10

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48679000 _cell_length_b 2.48723000 _cell_length_c 6.08910000 _cell_angle_alpha 89.97830000 _cell_angle_beta 90.02046000 _cell_angle_gamma 120.02823000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 32.60732311 _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 0.91034004 0.02281389 0.52427955 1 C C1 1 0.57710689 0.35612709 0.60784328 1 C C2 1 0.57829685 0.35579708 0.85761975 1 C C3 1 0.24512897 0.68916609 0.94116312 1 C C4 1 0.24477236 0.68957775 0.19092777 1 C C5 1 0.91138730 0.02296550 0.27448343 1

C-145302-9438-28

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.21932000 _cell_length_b 3.75023000 _cell_length_c 4.87920000 _cell_angle_alpha 87.39311000 _cell_angle_beta 87.17317000 _cell_angle_gamma 86.00169000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 58.64034916 _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 0.28059597 0.80684794 0.51918692 1 C C1 1 0.05339893 0.30167321 0.75175228 1 C C2 1 0.05426053 0.93776494 0.75162638 1 C C3 1 0.83245105 0.43214513 0.98538162 1 C C4 1 0.28241608 0.43383528 0.52008383 1 C C5 1 0.42553708 0.12156373 0.36803415 1 C C6 1 0.83033302 0.80528201 0.98480514 1 C C7 1 0.68529164 0.11924565 0.13672936 1

C-134219-5441-35

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.43373000 _cell_length_b 3.49114000 _cell_length_c 4.63672000 _cell_angle_alpha 112.22707000 _cell_angle_beta 93.25683000 _cell_angle_gamma 85.28963000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 51.25925293 _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 0.26978493 0.51717788 0.15013685 1 C C1 1 0.95782218 0.63937192 0.67211543 1 C C2 1 0.01713618 0.72940281 1.01595107 1 C C3 1 0.33036148 0.60571719 0.49341314 1 C C4 1 0.75849286 1.05015170 0.17792807 1 C C5 1 0.52657122 0.19431705 -0.01246673 1 C C6 1 0.61478199 -0.02879178 0.66058995 1 C C7 1 0.67345906 0.27369232 0.50511153 1

C-176683-1873-48

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.69710000 _cell_length_b 4.38782000 _cell_length_c 5.71338000 _cell_angle_alpha 87.34992000 _cell_angle_beta 122.66074000 _cell_angle_gamma 124.37543000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 43.61068105 _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 0.70213999 0.58533523 0.18199991 1 C C1 1 0.76309228 0.14499358 0.68218513 1 C C2 1 1.29720471 0.98937771 0.37287530 1 C C3 1 0.31968426 0.20267222 0.18155311 1 C C4 1 0.35763761 0.54884754 0.87288503 1 C C5 1 0.73927265 0.93137632 0.87316081 1

C-53799-3713-24

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43258000 _cell_length_b 4.63881000 _cell_length_c 3.99663000 _cell_angle_alpha 95.82698000 _cell_angle_beta 91.29042000 _cell_angle_gamma 75.79363000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 43.49382676 _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 0.97884889 0.11099379 0.84474834 1 C C1 1 0.31098836 0.44640806 0.51464530 1 C C2 1 0.64481657 0.77877934 0.17967725 1 C C3 1 0.09062339 0.88982162 0.06774638 1 C C4 1 0.75688179 0.55707550 0.40193981 1 C C5 1 0.42468911 0.22197869 0.73248793 1

C-113041-727-35

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.65904000 _cell_length_b 4.20173000 _cell_length_c 5.55617000 _cell_angle_alpha 90.00972000 _cell_angle_beta 60.74978000 _cell_angle_gamma 90.06617000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 54.16150421 _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 0.39290906 0.99511018 0.42622336 1 C C1 1 0.64244766 0.49504570 0.17586888 1 C C2 1 0.88996845 0.99500487 0.92606699 1 C C3 1 0.14048584 0.16348085 0.67629721 1 C C4 1 0.14042524 0.49508415 0.67633814 1 C C5 1 -0.10995116 0.66350804 0.92598904 1 C C6 1 0.64248028 0.16339076 0.17584064 1 C C7 1 0.39300243 0.66335474 0.42611395 1

C-80144-1745-58

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.45603000 _cell_length_b 3.34517000 _cell_length_c 7.68863000 _cell_angle_alpha 95.42616000 _cell_angle_beta 71.06942000 _cell_angle_gamma 68.81516000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 54.08352593 _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 0.79470829 0.39711028 0.10348722 1 C C1 1 0.78413943 0.11173876 0.25655173 1 C C2 1 0.11181166 0.15553525 0.90567280 1 C C3 1 0.77080925 1.01606058 0.81794382 1 C C4 1 1.07668723 0.34571783 0.34709813 1 C C5 1 0.08728887 0.63145147 0.19461002 1 C C6 1 0.10166957 0.72544264 0.63204544 1 C C7 1 0.76020199 0.58658540 0.54435834 1

C-189744-1391-15

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48590000 _cell_length_b 3.95408000 _cell_length_c 5.93888000 _cell_angle_alpha 75.43519000 _cell_angle_beta 89.98496000 _cell_angle_gamma 90.01072000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 56.49992549 _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 0.72977476 0.47789698 0.89436762 1 C C1 1 0.23026039 0.69680242 0.36281203 1 C C2 1 0.73036214 0.12544750 0.55745466 1 C C3 1 0.22985967 0.68042365 0.82501192 1 C C4 1 0.72978323 0.27422555 0.15583582 1 C C5 1 0.23021471 0.88521401 0.56370576 1 C C6 1 0.72995315 0.17033092 0.80357356 1 C C7 1 0.73020878 0.46367090 0.35647402 1 C C8 1 0.22955388 -0.01265473 0.91710789 1 C C9 1 0.22957479 1.03391529 0.16225511 1

C-176677-5553-48

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.26566000 _cell_length_b 3.63519000 _cell_length_c 3.28157000 _cell_angle_alpha 75.35793000 _cell_angle_beta 99.22784000 _cell_angle_gamma 104.55953000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 36.28545653 _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 0.92627949 0.80976757 0.25754369 1 C C1 1 0.65894843 0.42802409 0.20428210 1 C C2 1 0.71506874 0.04669066 0.47003784 1 C C3 1 0.34318105 0.42759848 0.88628410 1 C C4 1 0.28784777 0.80926570 0.61800364 1 C C5 1 0.07677752 0.04590850 0.83174642 1

C-170372-5246-1

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.46236000 _cell_length_b 4.94067000 _cell_length_c 4.62065000 _cell_angle_alpha 88.25948000 _cell_angle_beta 99.60845000 _cell_angle_gamma 87.40498000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 55.32697691 _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 0.28777789 0.09388066 0.57464918 1 C C1 1 0.80002444 0.72597466 0.87844492 1 C C2 1 0.89298053 0.86791456 0.17412515 1 C C3 1 0.37786541 0.03871278 0.23299900 1 C C4 1 0.77325806 0.26414807 0.63518482 1 C C5 1 0.58790231 0.48019703 0.39278287 1 C C6 1 0.86603817 0.40614201 -0.06934612 1 C C7 1 0.07828043 0.65132829 0.41603156 1 C C8 1 0.23865428 0.80484013 0.70004633 1 C C9 1 0.42719478 0.32734190 0.10797848 1

C-193932-9509-28

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.45205000 _cell_length_b 4.91390000 _cell_length_c 4.85956000 _cell_angle_alpha 90.01614000 _cell_angle_beta 89.94820000 _cell_angle_gamma 90.09918000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 58.55334892 _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 0.24193485 0.59026441 0.59111559 1 C C1 1 0.74140960 0.41829973 0.52318721 1 C C2 1 0.23862931 1.05018954 0.76289265 1 C C3 1 0.74056672 0.24760410 0.26215893 1 C C4 1 0.23896689 0.88050450 1.00861051 1 C C5 1 0.73979992 0.22748122 0.76241121 1 C C6 1 0.73975512 0.41851072 0.00077256 1 C C7 1 0.23978368 0.04462145 0.26261330 1 C C8 1 0.23900443 0.88084418 0.51670730 1 C C9 1 0.24075918 0.59013046 0.93351805 1

C-145302-9438-58

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.23596000 _cell_length_b 4.22263000 _cell_length_c 7.37675000 _cell_angle_alpha 90.45162000 _cell_angle_beta 96.73014000 _cell_angle_gamma 60.35860000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C16 _cell_volume 113.69814863 _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 0.88200602 0.31142711 0.18578936 1 C C1 1 0.69757660 0.06372099 0.50610326 1 C C2 1 0.36314965 0.22674795 0.76762912 1 C C3 1 0.52648497 0.64746635 0.17125040 1 C C4 1 0.78691712 0.52230833 0.35579433 1 C C5 1 0.16536346 0.31801414 0.09088531 1 C C6 1 0.51760665 0.64961918 0.63665652 1 C C7 1 0.19120127 0.80265156 0.90358308 1 C C8 1 0.85560618 0.82702370 0.37317473 1 C C9 1 0.68219535 0.40355676 0.50854286 1 C C10 1 0.17634081 0.66904927 0.09046233 1 C C11 1 0.25998976 1.10739521 0.92071743 1 C C12 1 0.52554228 -0.01829129 0.63863651 1 C C13 1 0.52091876 -0.01793633 0.10522486 1 C C14 1 0.34749185 0.56674356 0.77005537 1 C C15 1 0.87099777 0.96044550 0.18635431 1

C-13906-5787-25

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.45163000 _cell_length_b 4.55133000 _cell_length_c 4.01903000 _cell_angle_alpha 89.84199000 _cell_angle_beta 89.97693000 _cell_angle_gamma 105.69588000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 43.17263592 _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 1.04812138 0.39460143 0.18385922 1 C C1 1 -0.11185812 0.07493873 0.06059855 1 C C2 1 0.61799986 0.53344885 0.24475418 1 C C3 1 0.77708821 0.85124092 0.37688135 1 C C4 1 0.30430909 -0.09281331 0.56663431 1 C C5 1 0.36001349 1.01722448 0.87201759 1

C-142755-3271-50

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.46645000 _cell_length_b 3.62742000 _cell_length_c 6.70245000 _cell_angle_alpha 96.06922000 _cell_angle_beta 104.04686000 _cell_angle_gamma 117.67998000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 49.82137806 _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 0.72338116 0.22710598 0.13540855 1 C C1 1 0.36302675 1.01007860 0.42379966 1 C C2 1 0.51873681 0.12952622 0.92501381 1 C C3 1 0.66500961 0.73756778 0.42387444 1 C C4 1 0.57733991 0.61958759 0.63664669 1 C C5 1 -0.11043587 0.06532089 0.79601025 1 C C6 1 0.35290338 0.29163159 0.26432408 1 C C7 1 0.88034685 0.34706964 0.63685541 1

C-40106-2927-2

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43456000 _cell_length_b 4.34926000 _cell_length_c 4.88752000 _cell_angle_alpha 92.21155000 _cell_angle_beta 101.42530000 _cell_angle_gamma 59.76647000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 43.71197493 _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 0.75202797 0.77990586 0.72643043 1 C C1 1 0.86246122 0.55867319 0.50379985 1 C C2 1 0.08552785 0.11322235 1.05961388 1 C C3 1 0.19570715 -0.10793022 0.83720577 1 C C4 1 0.41883945 0.44650384 0.39291438 1 C C5 1 0.52904235 0.22530349 0.17052508 1

C-176648-5645-14

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48137000 _cell_length_b 3.68779000 _cell_length_c 4.22197000 _cell_angle_alpha 104.91128000 _cell_angle_beta 89.99766000 _cell_angle_gamma 109.62881000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 35.00500868 _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 0.76981474 0.30168021 0.23136808 1 C C1 1 0.96709122 0.69838321 0.15511540 1 C C2 1 0.22177813 0.21258742 0.72676319 1 C C3 1 0.64361065 0.05622407 -0.14231776 1 C C4 1 0.44719067 0.65867035 0.93345925 1 C C5 1 0.19113000 0.14428724 0.36180575 1

C-9590-2380-18

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.45651000 _cell_length_b 6.27581000 _cell_length_c 3.65447000 _cell_angle_alpha 103.39205000 _cell_angle_beta 70.44004000 _cell_angle_gamma 89.88691000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 51.44996385 _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 0.14657355 0.92085407 -0.02071367 1 C C1 1 0.15031155 0.17554021 0.97195729 1 C C2 1 0.87294283 0.59930615 0.53146220 1 C C3 1 0.43034385 0.49663333 0.41779531 1 C C4 1 -0.07571078 0.97536170 0.42473163 1 C C5 1 0.37330864 0.12116000 0.52628065 1 C C6 1 0.76748142 0.83477994 0.73934544 1 C C7 1 0.53168185 0.26124411 0.21137674 1

C-92154-4888-47

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.61244000 _cell_length_b 3.64740000 _cell_length_c 5.49992000 _cell_angle_alpha 70.16078000 _cell_angle_beta 118.50610000 _cell_angle_gamma 90.83663000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 42.62584444 _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 -0.10886793 0.72592739 0.86015835 1 C C1 1 0.19839933 0.45649683 0.16810609 1 C C2 1 0.19837997 0.07179205 0.16801373 1 C C3 1 0.38938628 0.66840869 0.35886402 1 C C4 1 0.89121615 1.11046484 0.86038791 1 C C5 1 0.70070279 0.51389811 0.66946381 1

C-34633-9015-13

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48444000 _cell_length_b 4.67974000 _cell_length_c 4.08629000 _cell_angle_alpha 83.32754000 _cell_angle_beta 89.99749000 _cell_angle_gamma 74.56909000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 45.46291523 _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 0.28565671 0.94195696 0.13340702 1 C C1 1 0.22566451 0.05834118 0.77788541 1 C C2 1 0.95663333 0.59971294 0.83857508 1 C C3 1 0.74207330 1.02779122 0.30398191 1 C C4 1 1.06842372 0.37198765 0.59683487 1 C C5 1 0.45602841 0.60129765 0.06550157 1 C C6 1 -0.20151418 0.91362081 0.65979584 1 C C7 1 0.57002121 0.36911458 0.37142488 1

C-172955-2457-38

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.45451000 _cell_length_b 3.39533000 _cell_length_c 5.80187000 _cell_angle_alpha 65.40344000 _cell_angle_beta 77.96836000 _cell_angle_gamma 69.10056000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 40.96961324 _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 0.26718926 0.86949650 0.01930611 1 C C1 1 0.10527341 0.38508268 0.82784877 1 C C2 1 0.23433385 0.64934086 0.29562744 1 C C3 1 0.70768718 0.30634629 0.69744079 1 C C4 1 0.87083125 0.78934233 0.88974451 1 C C5 1 0.73037885 0.52961464 0.42165576 1

C-176679-1286-36

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.68793000 _cell_length_b 3.68927000 _cell_length_c 4.83755000 _cell_angle_alpha 68.52649000 _cell_angle_beta 57.44549000 _cell_angle_gamma 39.28160000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 34.96712066 _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 0.90315873 0.54674541 0.82127041 1 C C1 1 0.21746182 0.28956590 0.24990875 1 C C2 1 0.23408721 0.51204871 0.45643873 1 C C3 1 0.94319681 0.09038094 0.32560941 1 C C4 1 0.19400855 0.96835441 0.95208843 1 C C5 1 -0.08052012 0.76973623 0.02795407 1

C-106865-3848-58

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43729000 _cell_length_b 4.68985000 _cell_length_c 4.68822000 _cell_angle_alpha 104.49562000 _cell_angle_beta 105.08302000 _cell_angle_gamma 105.14474000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 46.94281214 _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 0.46111667 0.74741718 0.68516054 1 C C1 1 0.19401282 0.53498560 0.36125930 1 C C2 1 0.53365225 0.62872673 0.94566599 1 C C3 1 0.64649219 0.09147699 0.71525188 1 C C4 1 0.53252420 0.32182539 0.25253740 1 C C5 1 0.46057604 0.06120983 0.37108240 1 C C6 1 0.19454221 0.73733693 0.15873778 1 C C7 1 0.32424772 0.26850096 0.89230611 1

C-157724-4895-16

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43449000 _cell_length_b 5.42792000 _cell_length_c 6.83024000 _cell_angle_alpha 74.89480000 _cell_angle_beta 79.79152000 _cell_angle_gamma 89.96229000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C14 _cell_volume 85.65988367 _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 0.42059570 0.65652101 0.20958963 1 C C1 1 0.01716103 0.19883438 0.01908924 1 C C2 1 -0.12930892 0.58651666 0.31089652 1 C C3 1 0.20252768 0.37989154 0.64922282 1 C C4 1 0.71344897 0.75894229 0.62047311 1 C C5 1 0.75699032 0.51786522 0.53892433 1 C C6 1 0.05910891 0.97529286 0.92858121 1 C C7 1 0.90129511 0.13649054 0.24316523 1 C C8 1 0.17293622 0.09931602 0.70415746 1 C C9 1 0.35213460 0.06613833 0.34432799 1 C C10 1 1.09714119 0.44712543 0.86295813 1 C C11 1 0.23987118 -0.07149961 0.56593175 1 C C12 1 0.60335427 0.61700308 0.84916340 1 C C13 1 0.53188084 0.79719914 -0.01286512 1

C-47652-4449-56

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.42578000 _cell_length_b 5.19660000 _cell_length_c 6.11423000 _cell_angle_alpha 66.29504000 _cell_angle_beta 79.07644000 _cell_angle_gamma 54.72341000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 57.51899449 _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 -0.09944289 0.23559836 0.38522517 1 C C1 1 0.23382594 0.40261434 0.30238659 1 C C2 1 1.23561135 0.90255459 1.05184609 1 C C3 1 0.23407529 0.40238641 0.80196450 1 C C4 1 0.90048431 0.23551717 -0.11493508 1 C C5 1 0.90149416 0.73594914 0.13567709 1 C C6 1 0.23624537 0.90229014 0.55146744 1 C C7 1 -0.09774394 0.73561295 0.63508611 1

C-134169-158-4

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.55322000 _cell_length_b 4.56870000 _cell_length_c 5.24894000 _cell_angle_alpha 70.40186000 _cell_angle_beta 60.63039000 _cell_angle_gamma 75.32056000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 49.97212258 _cell_formula_units_Z 8 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C C0 1 1.00747802 0.66023790 0.86734218 1 C C1 1 0.82652790 0.16166824 0.30490387 1 C C2 1 0.97407858 0.81315439 0.33153430 1 C C3 1 0.37204001 0.65585975 0.50524949 1 C C4 1 0.51914717 0.30766944 0.53201547 1 C C5 1 0.32071884 0.14204062 0.82276039 1 C C6 1 1.02525769 0.32736171 0.01411833 1 C C7 1 0.33908480 0.80923426 0.96927206 1

C-40138-885-19

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.44092000 _cell_length_b 2.54838000 _cell_length_c 6.49137000 _cell_angle_alpha 100.97535000 _cell_angle_beta 90.19912000 _cell_angle_gamma 89.06469000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 39.63501737 _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 0.02020665 0.68043142 0.83281967 1 C C1 1 0.52118523 0.51068410 0.49542214 1 C C2 1 0.01990125 0.79199302 0.05430664 1 C C3 1 0.52079444 0.62540969 0.72538539 1 C C4 1 0.52103284 0.96046379 0.39197635 1 C C5 1 0.51948589 0.84661459 0.16257770 1

C-193918-9298-37

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47707000 _cell_length_b 5.19665000 _cell_length_c 6.49944000 _cell_angle_alpha 98.48190000 _cell_angle_beta 75.44347000 _cell_angle_gamma 94.64022000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C14 _cell_volume 80.00854373 _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 0.04849609 0.70238235 0.67004946 1 C C1 1 0.34175845 0.22105353 0.15944890 1 C C2 1 0.70449886 0.86495702 0.32921798 1 C C3 1 0.33788316 0.50286743 0.07896865 1 C C4 1 0.61764953 0.28128324 0.50607500 1 C C5 1 0.36600286 0.38958169 0.85235601 1 C C6 1 0.00542140 0.85364352 0.92140785 1 C C7 1 0.75902023 0.16867173 0.27855808 1 C C8 1 0.53603238 0.02351946 0.95185461 1 C C9 1 0.84112776 0.67474890 0.11403541 1 C C10 1 0.11819989 0.86952011 0.47735783 1 C C11 1 0.04460671 0.14946596 0.58080318 1 C C12 1 -0.16264259 0.22090642 0.81202118 1 C C13 1 0.52867716 0.53817104 0.66008706 1

C-13661-7792-42

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43109000 _cell_length_b 4.20467000 _cell_length_c 6.89210000 _cell_angle_alpha 125.88892000 _cell_angle_beta 92.38375000 _cell_angle_gamma 89.74185000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 57.00929960 _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 -0.12658756 0.03193981 0.16708454 1 C C1 1 0.37341303 0.53195971 0.16709358 1 C C2 1 0.87262784 0.36524417 0.16760654 1 C C3 1 0.03105606 -0.17843518 0.66699643 1 C C4 1 0.37263019 0.86524934 0.16760482 1 C C5 1 0.03027260 1.15485020 0.66747645 1 C C6 1 0.53026694 0.65484039 0.66749115 1 C C7 1 0.53105750 0.32157366 0.66697239 1

C-176667-771-25

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.44341000 _cell_length_b 4.02238000 _cell_length_c 3.91361000 _cell_angle_alpha 74.81307000 _cell_angle_beta 81.78393000 _cell_angle_gamma 57.55613000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 44.14780647 _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 0.50503823 0.36931604 0.73685810 1 C C1 1 0.44826957 0.92968951 0.23799638 1 C C2 1 0.88591706 -0.01291348 0.73703484 1 C C3 1 0.29063688 0.77317891 0.54548224 1 C C4 1 0.85293367 0.71572283 0.04653609 1 C C5 1 0.23438909 0.33378139 0.04693164 1

C-189746-9542-22

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.90368000 _cell_length_b 3.61761000 _cell_length_c 4.77877000 _cell_angle_alpha 105.61280000 _cell_angle_beta 106.87977000 _cell_angle_gamma 100.05697000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 44.48878891 _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 0.37851917 0.27429295 0.80473111 1 C C1 1 0.68547720 0.30918283 0.11430795 1 C C2 1 0.18809863 0.87079791 0.61355315 1 C C3 1 -0.12433195 0.71267977 0.30529604 1 C C4 1 0.68533884 0.92801595 0.11369518 1 C C5 1 0.37805570 0.65500858 0.80487767 1

C-177244-4718-47

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.50540000 _cell_length_b 6.69665000 _cell_length_c 5.05578000 _cell_angle_alpha 70.99802000 _cell_angle_beta 58.47693000 _cell_angle_gamma 86.04365000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 67.82545608 _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 0.59930450 0.84183826 0.04492250 1 C C1 1 0.85086448 0.27237529 0.57326426 1 C C2 1 0.46010424 0.61127937 0.11214646 1 C C3 1 0.75873073 -0.05744643 0.49294452 1 C C4 1 0.78416599 0.25799953 1.07835549 1 C C5 1 0.06383573 0.18269749 0.29383000 1 C C6 1 0.35243457 0.83641583 0.41350142 1 C C7 1 0.29649891 0.59557677 0.58488231 1 C C8 1 0.26882542 0.94705717 0.85213503 1 C C9 1 0.86418254 0.49885785 0.94111515 1 C C10 1 0.95702368 0.51245022 0.45897496 1 C C11 1 0.16746022 0.18380274 0.78288401 1

C-130522-136-1

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.49351000 _cell_length_b 3.82711000 _cell_length_c 7.11575000 _cell_angle_alpha 95.99931000 _cell_angle_beta 110.54989000 _cell_angle_gamma 109.04300000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 58.23481302 _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 0.02198852 0.30963269 0.87045526 1 C C1 1 0.66540333 0.03360095 0.65166472 1 C C2 1 0.65914628 0.57328949 0.87660938 1 C C3 1 0.68400306 1.07448953 0.14968143 1 C C4 1 0.03369259 0.04782080 0.51391020 1 C C5 1 1.19528347 0.41844716 0.48983001 1 C C6 1 1.04087141 0.50901915 0.28911378 1 C C7 1 0.67864601 0.77287290 0.29528521 1 C C8 1 0.50354250 0.66382130 0.67609314 1 C C9 1 0.01736183 0.00848443 0.01633347 1

C-136239-2356-25

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.45712000 _cell_length_b 2.53269000 _cell_length_c 6.42118000 _cell_angle_alpha 81.42745000 _cell_angle_beta 89.89600000 _cell_angle_gamma 89.52923000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 39.51201928 _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 -0.05224314 0.71591628 0.26814291 1 C C1 1 0.44833177 0.01979009 0.70930468 1 C C2 1 0.44774832 0.90980040 0.94030165 1 C C3 1 0.44765952 0.65742020 0.37486301 1 C C4 1 -0.05230985 0.84494269 0.04663652 1 C C5 1 0.44842318 0.55801944 0.60576233 1

C-28248-2845-30

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.23350000 _cell_length_b 4.23566000 _cell_length_c 3.27403000 _cell_angle_alpha 123.97675000 _cell_angle_beta 84.72539000 _cell_angle_gamma 60.15320000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 36.20974438 _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 0.01815118 0.88638483 0.29883830 1 C C1 1 0.64664548 0.63930838 0.46775108 1 C C2 1 0.07308184 0.45001266 0.13009010 1 C C3 1 0.70155915 0.20294892 0.29883345 1 C C4 1 0.28568037 0.00034898 0.46769342 1 C C5 1 0.43397279 1.08898802 0.13007806 1

C-53842-5928-46

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43077000 _cell_length_b 6.02453000 _cell_length_c 6.62523000 _cell_angle_alpha 104.36715000 _cell_angle_beta 87.22888000 _cell_angle_gamma 110.93865000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C14 _cell_volume 87.69338821 _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 0.27223011 0.08005509 0.38177416 1 C C1 1 0.60781183 0.34268532 0.35999121 1 C C2 1 0.70953959 0.11315297 0.71632552 1 C C3 1 1.21697574 0.13705356 0.82357903 1 C C4 1 0.16568086 0.35883789 0.21724564 1 C C5 1 0.35785578 0.61689311 0.22006299 1 C C6 1 0.37810746 0.66489742 0.85447526 1 C C7 1 0.83614644 0.60351730 0.52093066 1 C C8 1 0.46753538 0.77882186 1.08200776 1 C C9 1 1.11530576 0.94920657 0.14085382 1 C C10 1 0.45088374 0.72520647 0.44797575 1 C C11 1 1.18236944 0.15514721 0.04331699 1 C C12 1 0.68452494 1.00719528 0.48788767 1 C C13 1 -0.14573747 0.63188225 0.74891684 1

C-13681-3389-56

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48818000 _cell_length_b 4.30517000 _cell_length_c 4.30657000 _cell_angle_alpha 80.40562000 _cell_angle_beta 73.23085000 _cell_angle_gamma 89.99576000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 43.49617273 _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 0.14872721 0.69615762 0.72271621 1 C C1 1 0.71151929 0.88403853 0.59744514 1 C C2 1 0.89872721 0.94615762 0.22271621 1 C C3 1 0.39872721 0.44615762 0.22271621 1 C C4 1 0.21151929 0.38403853 0.59744514 1 C C5 1 0.64872721 0.19615762 0.72271621 1 C C6 1 0.96151929 0.63403853 1.09744514 1 C C7 1 0.46151929 0.13403853 0.09744514 1

C-126147-4024-8

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.63071000 _cell_length_b 3.41085000 _cell_length_c 4.82169000 _cell_angle_alpha 69.36524000 _cell_angle_beta 53.18195000 _cell_angle_gamma 71.71783000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 44.31375574 _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 -0.02949575 0.98504296 1.01548139 1 C C1 1 1.02980807 0.48383234 0.51529414 1 C C2 1 0.75591843 0.17764035 0.82321289 1 C C3 1 0.81522224 0.67642973 0.32302564 1 C C4 1 0.37425282 1.17771521 0.82437128 1 C C5 1 0.41147367 0.48375748 0.51413576 1

C-172959-2703-49

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47791000 _cell_length_b 2.47766000 _cell_length_c 6.31103000 _cell_angle_alpha 78.67320000 _cell_angle_beta 78.67347000 _cell_angle_gamma 59.98089000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 32.67465208 _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 1.05772179 0.65113682 0.28369213 1 C C1 1 0.19883522 0.79074037 0.86488542 1 C C2 1 0.75238679 0.34630314 0.20029244 1 C C3 1 -0.02436540 0.56720471 0.53077045 1 C C4 1 0.28169053 0.87280076 0.61388880 1 C C5 1 0.83722598 0.42997950 0.94917166 1

C-28252-6084-38

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.19407000 _cell_length_b 4.25900000 _cell_length_c 5.97291000 _cell_angle_alpha 111.97113000 _cell_angle_beta 87.55083000 _cell_angle_gamma 106.00231000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 72.26523344 _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 0.64700475 0.73351145 0.43308303 1 C C1 1 0.63618961 0.15941244 0.87559211 1 C C2 1 1.15536610 0.26581186 0.45632653 1 C C3 1 0.42745316 0.38720964 0.30405919 1 C C4 1 0.95762014 0.49203755 0.88660443 1 C C5 1 0.18680463 0.52564151 0.68619664 1 C C6 1 0.51092389 0.83789126 0.67560891 1 C C7 1 -0.05825096 -0.08205172 0.32755236 1 C C8 1 0.08182846 0.81387649 0.08613478 1 C C9 1 0.40231843 0.12656973 0.07525082 1

C-126179-5885-2

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.42874000 _cell_length_b 4.16201000 _cell_length_c 7.51566000 _cell_angle_alpha 94.38398000 _cell_angle_beta 108.83394000 _cell_angle_gamma 90.09206000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 71.66575067 _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 0.19379543 0.29170303 0.79076250 1 C C1 1 0.98410623 0.28826185 1.08634926 1 C C2 1 0.40950857 0.06088117 0.50852998 1 C C3 1 0.78636294 0.15860199 0.88412288 1 C C4 1 0.22643140 0.64580371 0.82428661 1 C C5 1 0.74873012 0.80428554 0.84720220 1 C C6 1 0.98968486 0.16525540 0.58918517 1 C C7 1 0.56336606 0.39679310 0.16597111 1 C C8 1 0.26959643 0.80205154 0.36640753 1 C C9 1 0.70922156 0.65839076 0.30698224 1

C-107742-8736-10

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.49165000 _cell_length_b 4.07412000 _cell_length_c 7.09245000 _cell_angle_alpha 84.16707000 _cell_angle_beta 100.12088000 _cell_angle_gamma 90.01712000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 70.49881209 _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 -0.12196682 0.35114216 0.58617797 1 C C1 1 0.62908725 0.46328705 0.08448207 1 C C2 1 0.52879220 0.35210213 0.88412781 1 C C3 1 0.69906483 0.15622291 0.22096398 1 C C4 1 1.19479871 0.94017080 0.21219864 1 C C5 1 1.01138316 0.83534820 0.84937244 1 C C6 1 0.80716071 0.09450627 0.44748704 1 C C7 1 0.37262341 0.57301189 0.57497633 1 C C8 1 0.47315353 0.68311319 0.77530239 1 C C9 1 0.12391598 0.68385117 0.07362113 1 C C10 1 0.30248750 0.87942134 0.43821764 1 C C11 1 0.99118204 0.19902348 0.81092406 1

C-106067-9179-21

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47980000 _cell_length_b 6.02744000 _cell_length_c 7.39219000 _cell_angle_alpha 80.12183000 _cell_angle_beta 80.36795000 _cell_angle_gamma 78.15590000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C18 _cell_volume 105.52967986 _cell_formula_units_Z 18 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C C0 1 0.53693529 0.47126515 0.20970306 1 C C1 1 0.23243698 0.52311536 0.76552030 1 C C2 1 0.66166203 0.22696223 0.20080270 1 C C3 1 0.20339844 0.39920911 0.94725087 1 C C4 1 0.72286756 0.77654615 0.52479241 1 C C5 1 0.47321047 -0.01455170 0.80849734 1 C C6 1 0.76959081 0.55262369 0.66257619 1 C C7 1 0.90059927 0.83148236 0.10998282 1 C C8 1 0.56797386 0.00916927 0.59902903 1 C C9 1 1.05222593 0.13259313 0.50940599 1 C C10 1 0.75469775 0.24989250 0.99245397 1 C C11 1 0.93070760 0.39168800 0.50392335 1 C C12 1 -0.09162839 0.01004499 0.91494073 1 C C13 1 0.43014477 0.49120755 0.40541675 1 C C14 1 0.31949378 0.87979990 0.22467233 1 C C15 1 0.17386177 0.11604424 0.28663004 1 C C16 1 0.29630629 0.74073599 0.41392106 1 C C17 1 1.03851909 0.56730339 0.10861326 1

C-41306-4542-29

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.23941000 _cell_length_b 4.38467000 _cell_length_c 4.85801000 _cell_angle_alpha 100.55396000 _cell_angle_beta 120.29564000 _cell_angle_gamma 101.03512000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 72.23990811 _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 0.00912241 0.61299681 0.30461619 1 C C1 1 0.36441642 0.83540643 0.87458317 1 C C2 1 0.50089787 0.58999014 0.77073951 1 C C3 1 0.28174896 0.46049714 0.42467041 1 C C4 1 0.92654808 0.23876373 0.85388036 1 C C5 1 0.48374876 1.03056973 0.19827125 1 C C6 1 0.04189441 0.84495562 0.56432715 1 C C7 1 0.78904723 0.48337464 -0.04150154 1 C C8 1 1.24914917 0.22942199 0.16405629 1 C C9 1 -0.19345520 0.04306268 0.52982092 1

C-40144-9743-13

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.42704000 _cell_length_b 5.77146000 _cell_length_c 4.23080000 _cell_angle_alpha 47.00613000 _cell_angle_beta 89.95826000 _cell_angle_gamma 89.93544000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 43.34665922 _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 0.57316027 0.87698866 0.89438189 1 C C1 1 0.57310633 0.28902924 0.89310431 1 C C2 1 1.07327708 0.71985515 0.03174214 1 C C3 1 0.07300596 0.30887068 0.03030174 1 C C4 1 0.57315284 0.22757996 0.60384707 1 C C5 1 0.07314583 0.36933432 0.32030505 1

C-107742-8736-7

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.68633000 _cell_length_b 4.80174000 _cell_length_c 4.93323000 _cell_angle_alpha 67.82995000 _cell_angle_beta 114.15985000 _cell_angle_gamma 115.56261000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 69.70388015 _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 0.45653546 0.16884490 0.55686557 1 C C1 1 0.15500352 0.70136977 0.90553710 1 C C2 1 0.59063565 0.68473728 0.11544808 1 C C3 1 0.23647331 1.06482827 0.79390819 1 C C4 1 0.90484150 0.17961122 0.77196906 1 C C5 1 0.22555131 0.64539408 0.42047250 1 C C6 1 0.30514472 0.00851207 0.30811791 1 C C7 1 1.00558826 0.54150476 0.65703370 1 C C8 1 0.86919450 1.02473257 0.09812908 1 C C9 1 0.55692558 0.53067153 0.44175720 1 C C10 1 -0.14091873 0.53015132 0.11047724 1 C C11 1 0.60057641 1.17943174 0.10270886 1

C-76050-9799-48

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.46002000 _cell_length_b 4.54465000 _cell_length_c 6.68180000 _cell_angle_alpha 105.83718000 _cell_angle_beta 90.00301000 _cell_angle_gamma 105.69322000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 68.96712758 _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 0.48826242 0.40759423 0.24833758 1 C C1 1 0.06984920 0.56819586 0.37423867 1 C C2 1 0.61707016 0.65960201 0.94061533 1 C C3 1 0.48207006 0.39508272 1.02275134 1 C C4 1 0.26027400 -0.05650308 0.41666129 1 C C5 1 0.31344390 0.05729370 0.22900961 1 C C6 1 0.60076495 0.62080754 0.70294360 1 C C7 1 0.83613684 0.09452694 0.54421932 1 C C8 1 0.21844147 0.86501477 0.01261514 1 C C9 1 0.78274985 0.98965741 0.73858183 1 C C10 1 1.02533350 0.47004826 0.58303754 1 C C11 1 0.32795765 0.08419845 0.87606875 1

C-53832-8784-36

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.42701000 _cell_length_b 4.17018000 _cell_length_c 7.40098000 _cell_angle_alpha 86.58979000 _cell_angle_beta 109.05924000 _cell_angle_gamma 89.86848000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 70.65550002 _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 0.19377133 0.15933138 0.80015102 1 C C1 1 0.98644060 0.28870110 0.59612935 1 C C2 1 0.77091664 0.04545893 0.87767824 1 C C3 1 0.39133598 0.15263953 0.50039250 1 C C4 1 -0.04700755 0.64151951 0.56068719 1 C C5 1 -0.09545451 0.77984665 1.01345274 1 C C6 1 0.46145864 0.63370985 0.06993662 1 C C7 1 0.18956759 0.27650184 0.29536301 1 C C8 1 0.43134683 0.79943748 0.53793775 1 C C9 1 0.60869654 0.37886922 0.21370278 1

C-184058-8674-41

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.51361000 _cell_length_b 6.33743000 _cell_length_c 4.79356000 _cell_angle_alpha 105.43514000 _cell_angle_beta 105.21347000 _cell_angle_gamma 113.28420000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 61.50853288 _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 0.31518525 0.26723533 0.53567215 1 C C1 1 0.68370256 0.92525190 0.95610995 1 C C2 1 0.20429995 0.01123541 0.82764334 1 C C3 1 0.24105935 0.45969977 1.00282036 1 C C4 1 0.50405668 0.28954571 0.86982881 1 C C5 1 0.56638546 0.61596114 0.34209005 1 C C6 1 0.60543350 0.52944101 0.59154393 1 C C7 1 0.88527754 0.87153575 0.46933109 1 C C8 1 -0.03869484 1.02699038 0.30827324 1 C C9 1 0.31400245 0.63046869 0.80740207 1

C-57158-3314-13

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48767000 _cell_length_b 4.30433000 _cell_length_c 4.30387000 _cell_angle_alpha 70.52531000 _cell_angle_beta 89.99181000 _cell_angle_gamma 89.99873000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 43.44821205 _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 0.31625179 0.29409337 0.63199725 1 C C1 1 0.31625179 0.66909584 0.50699973 1 C C2 1 0.31625179 0.79409337 0.13199725 1 C C3 1 0.81625179 0.16909584 0.50699973 1 C C4 1 0.81625179 0.79409337 0.63199725 1 C C5 1 0.81625179 0.66909584 1.00699973 1 C C6 1 0.81625179 0.29409337 0.13199725 1 C C7 1 0.31625179 0.16909584 0.00699973 1

C-96700-8739-40

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.21819000 _cell_length_b 2.48008000 _cell_length_c 3.68881000 _cell_angle_alpha 109.65922000 _cell_angle_beta 104.82317000 _cell_angle_gamma 89.99971000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 34.97410714 _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 0.11913264 0.28402745 0.83198485 1 C C1 1 0.19431830 0.08436375 0.43380489 1 C C2 1 0.69069585 0.54098888 0.34802574 1 C C3 1 0.89739721 0.76486799 0.79371496 1 C C4 1 0.82145581 0.96228522 0.19086531 1 C C5 1 0.32552870 0.50648521 0.27762755 1

C-113058-1288-36

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.45973000 _cell_length_b 4.67136000 _cell_length_c 4.71694000 _cell_angle_alpha 112.66654000 _cell_angle_beta 91.59961000 _cell_angle_gamma 120.43991000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 58.21436407 _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 0.18516721 1.00236748 0.64257726 1 C C1 1 0.70760615 0.49765432 0.16461345 1 C C2 1 1.02419650 0.13102216 0.48174360 1 C C3 1 0.15841175 0.49907435 0.61721476 1 C C4 1 0.71398489 0.81545485 0.17059410 1 C C5 1 0.46771223 0.81452820 0.92927248 1 C C6 1 -0.00233334 0.62832526 0.45701298 1 C C7 1 0.47427170 0.13232667 -0.06484083 1

C-106073-1785-61

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.50517000 _cell_length_b 4.63651000 _cell_length_c 10.88589000 _cell_angle_alpha 82.30649000 _cell_angle_beta 89.97726000 _cell_angle_gamma 70.09681000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C22 _cell_volume 164.65628365 _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 0.53924897 0.79979051 0.69243662 1 C C1 1 1.02625727 0.24965959 0.19586434 1 C C2 1 0.01891582 0.55825739 0.20531214 1 C C3 1 -0.09233623 1.06295832 0.28702455 1 C C4 1 0.22015692 -0.08893051 1.02628464 1 C C5 1 0.29905334 0.37969551 0.78981918 1 C C6 1 0.74953151 0.16633127 0.39788685 1 C C7 1 0.69929724 0.14689091 0.81802877 1 C C8 1 -0.46672623 0.34735480 0.58065381 1 C C9 1 0.68962430 0.82414773 0.82639253 1 C C10 1 1.06989973 0.15579483 0.81247931 1 C C11 1 -0.34877321 0.94006229 0.47357110 1 C C12 1 0.41829986 0.53850176 0.67309183 1 C C13 1 0.74276200 0.68264162 0.41335524 1 C C14 1 0.13880556 0.18672624 0.07194489 1 C C15 1 1.15011486 0.45788518 1.00574562 1 C C16 1 1.31175360 -0.14151645 0.89349372 1 C C17 1 1.12717067 0.60787153 0.87800280 1 C C18 1 0.67949156 0.41745501 0.46082502 1 C C19 1 0.55349987 1.02207756 0.59158010 1 C C20 1 -0.09921546 0.74982062 0.29540951 1 C C21 1 0.13436135 0.66439440 0.08729744 1

C-102909-4745-28

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.41650000 _cell_length_b 3.41414000 _cell_length_c 5.42881000 _cell_angle_alpha 62.94836000 _cell_angle_beta 62.89605000 _cell_angle_gamma 74.86359000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 50.08649716 _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 0.76892875 0.57722784 0.96216960 1 C C1 1 0.26889447 0.07730997 0.46222421 1 C C2 1 0.64685986 0.87065340 0.54783796 1 C C3 1 -0.18894901 1.03468287 0.71236155 1 C C4 1 0.31114884 0.53485277 0.21213918 1 C C5 1 0.14673515 0.37054982 1.04806746 1 C C6 1 0.10477606 0.91303391 0.29791409 1 C C7 1 0.60474048 0.41307471 0.79788096 1

C-34631-1494-21

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47573000 _cell_length_b 4.18439000 _cell_length_c 4.79173000 _cell_angle_alpha 64.14263000 _cell_angle_beta 89.99769000 _cell_angle_gamma 89.98858000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 44.66975627 _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 -0.03741300 0.63159044 0.07477745 1 C C1 1 -0.03729994 0.29805094 0.74091901 1 C C2 1 0.46263535 0.87507725 0.58618002 1 C C3 1 -0.03728458 0.66824412 0.74074080 1 C C4 1 0.46266053 0.05440525 0.22914948 1 C C5 1 0.46266463 0.42437238 0.22978520 1 C C6 1 0.46274514 0.24495138 0.58667195 1 C C7 1 0.96272786 0.00172105 0.07406780 1

C-189692-2339-23

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.42400000 _cell_length_b 4.20958000 _cell_length_c 4.85105000 _cell_angle_alpha 90.81567000 _cell_angle_beta 60.25816000 _cell_angle_gamma 90.27240000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 42.97502351 _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 -0.03775236 0.26347809 0.42840153 1 C C1 1 0.30891994 0.32231904 1.08086089 1 C C2 1 0.90563733 0.91599914 0.48813854 1 C C3 1 0.96421421 0.35253185 0.92566169 1 C C4 1 0.31403378 0.41312764 0.57815438 1 C C5 1 0.37507920 0.76085534 0.51806657 1