Datasets:

albertvillanova

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carbon_24

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C-57140-5474-22

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48728000 _cell_length_b 4.06270000 _cell_length_c 4.69362000 _cell_angle_alpha 106.00109000 _cell_angle_beta 90.00374000 _cell_angle_gamma 90.00940000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 45.59178719 _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 0.30959561 0.52748027 0.06572987 1 C C1 1 0.81005996 0.98489856 0.36838219 1 C C2 1 0.31011449 0.17908337 0.83066614 1 C C3 1 0.30952781 0.51985012 0.41360474 1 C C4 1 -0.19026466 0.72104794 0.52818086 1 C C5 1 -0.18979857 0.95467256 0.83632442 1 C C6 1 0.31005867 0.18617669 0.48268509 1 C C7 1 0.80989220 0.75289160 0.06099468 1

C-34611-1398-44

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.49451000 _cell_length_b 3.42054000 _cell_length_c 7.21131000 _cell_angle_alpha 61.72275000 _cell_angle_beta 80.01825000 _cell_angle_gamma 68.60176000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 50.45287878 _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 0.72345394 0.55607120 0.26708366 1 C C1 1 0.32673128 0.61686053 0.00097014 1 C C2 1 0.13686430 -0.16462479 0.16147745 1 C C3 1 0.13745234 0.38940452 0.60636182 1 C C4 1 0.91488642 0.78160367 0.66132696 1 C C5 1 0.32764873 0.84977338 0.76701165 1 C C6 1 0.72422910 0.32127836 0.50099490 1 C C7 1 0.91395258 0.33753913 1.10615494 1

C-145300-1207-41

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.51533000 _cell_length_b 5.05095000 _cell_length_c 3.93893000 _cell_angle_alpha 91.71268000 _cell_angle_beta 80.19195000 _cell_angle_gamma 110.82655000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 46.06434148 _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 0.27903924 0.33704793 0.63434762 1 C C1 1 0.29938296 0.83916321 -0.08017720 1 C C2 1 0.73961589 0.34157583 0.87553617 1 C C3 1 0.17559162 0.05326072 0.44913970 1 C C4 1 0.51841066 0.86770100 0.54982776 1 C C5 1 0.39280466 0.08183543 0.07911945 1 C C6 1 0.95503396 0.57925601 0.12361127 1 C C7 1 0.41596461 0.58385648 0.36482123 1

C-56497-2641-4

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.45239000 _cell_length_b 7.97430000 _cell_length_c 5.22002000 _cell_angle_alpha 124.70173000 _cell_angle_beta 94.29234000 _cell_angle_gamma 92.63476000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 83.20000643 _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 0.57547226 0.08744234 0.72963523 1 C C1 1 0.37534991 0.52032277 0.58369093 1 C C2 1 0.36721367 0.47372885 0.82980240 1 C C3 1 0.36096730 0.32633518 0.23332958 1 C C4 1 0.45538370 0.12481474 0.21497952 1 C C5 1 0.81561432 0.31933331 1.05635187 1 C C6 1 0.03923037 0.06517036 0.56211599 1 C C7 1 -0.09991798 0.63810032 0.63831755 1 C C8 1 0.47951418 0.95798201 0.85555953 1 C C9 1 0.97934732 0.10191844 0.34462127 1 C C10 1 0.86855317 0.44861414 0.93529401 1 C C11 1 -0.05155532 0.83621215 0.76517161 1

C-76050-9799-55

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.45287000 _cell_length_b 4.48721000 _cell_length_c 8.22996000 _cell_angle_alpha 127.01401000 _cell_angle_beta 98.52706000 _cell_angle_gamma 74.14765000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 69.56358994 _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 0.04721137 0.27301384 0.26828700 1 C C1 1 0.54583203 0.13686837 0.12825326 1 C C2 1 0.28037372 0.63929932 0.09478409 1 C C3 1 0.65176649 0.42920879 0.63366030 1 C C4 1 0.75239039 0.40211014 0.80290618 1 C C5 1 0.22389696 -0.03189343 0.31693528 1 C C6 1 0.92864166 0.08272677 0.83406312 1 C C7 1 0.94398125 0.67250986 0.45785976 1 C C8 1 0.70267854 0.71863578 0.01911855 1 C C9 1 0.03761807 0.66653503 0.64054292 1 C C10 1 0.76589361 1.00521106 0.43624004 1 C C11 1 0.43458652 0.21165877 0.97476611 1

C-136233-1177-46

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.04635000 _cell_length_b 2.43153000 _cell_length_c 6.40387000 _cell_angle_alpha 100.64624000 _cell_angle_beta 85.16039000 _cell_angle_gamma 69.03927000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 42.94485553 _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 0.76863841 0.48095198 0.15793124 1 C C1 1 0.76631509 -0.07464665 0.04675514 1 C C2 1 0.76686705 0.59196619 0.38008982 1 C C3 1 0.76934511 0.81431419 0.82440986 1 C C4 1 0.76777787 0.25815366 0.71283623 1 C C5 1 0.77024947 0.14681003 0.49061779 1

C-28256-8272-35

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.49028000 _cell_length_b 3.59430000 _cell_length_c 4.35146000 _cell_angle_alpha 84.28295000 _cell_angle_beta 73.37081000 _cell_angle_gamma 69.66160000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 34.99345496 _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 0.77196063 0.59863022 0.33777603 1 C C1 1 -0.04099902 0.59917164 0.96176335 1 C C2 1 0.24700398 0.22950073 0.75617406 1 C C3 1 0.32852507 0.85889706 0.96194009 1 C C4 1 0.85409410 0.22900169 0.54363160 1 C C5 1 0.14070914 0.85856765 0.33818267 1

C-56510-2784-47

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.46592000 _cell_length_b 5.99121000 _cell_length_c 5.81453000 _cell_angle_alpha 116.63372000 _cell_angle_beta 77.83365000 _cell_angle_gamma 101.83688000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 74.45893805 _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 0.71135202 0.91651770 0.30384842 1 C C1 1 0.51234545 0.37508001 0.16088817 1 C C2 1 0.12545051 0.77990518 0.33929331 1 C C3 1 0.85557690 0.95801871 1.06037345 1 C C4 1 1.05276610 0.50003032 0.20422251 1 C C5 1 -0.14029222 0.70961343 0.79926076 1 C C6 1 0.44166077 0.09493820 1.02503871 1 C C7 1 0.30922722 0.56135660 0.74970799 1 C C8 1 0.70509230 0.16500625 0.56520661 1 C C9 1 0.25399499 0.31314591 0.61538752 1 C C10 1 0.54771027 0.01614759 0.73059235 1 C C11 1 0.01772597 0.85795470 0.63361520 1

C-136231-9145-27

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.88911000 _cell_length_b 3.64063000 _cell_length_c 4.81784000 _cell_angle_alpha 67.75860000 _cell_angle_beta 79.50144000 _cell_angle_gamma 68.61758000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 43.61851938 _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 1.07034840 0.15861439 0.70385413 1 C C1 1 0.07548264 0.59649049 0.20423102 1 C C2 1 0.07492324 0.53816384 0.70342755 1 C C3 1 0.07792349 0.19108514 0.39607276 1 C C4 1 1.07389468 0.81118400 0.39675767 1 C C5 1 1.07301634 0.75305674 0.89591217 1

C-75999-4861-36

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.44723000 _cell_length_b 3.37665000 _cell_length_c 7.53750000 _cell_angle_alpha 78.09176000 _cell_angle_beta 90.04376000 _cell_angle_gamma 111.31262000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 56.58869071 _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 0.01727821 0.72400377 0.29408130 1 C C1 1 0.86252327 0.41412537 0.86688429 1 C C2 1 0.24434369 0.18319254 0.15459014 1 C C3 1 0.57683918 0.84327631 0.38745625 1 C C4 1 0.96110838 0.61093441 0.67665329 1 C C5 1 0.31264672 0.31871478 0.95763251 1 C C6 1 0.50934403 0.70427606 0.58517260 1 C C7 1 0.80503083 0.30364066 0.24714553 1

C-170358-474-10

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43131000 _cell_length_b 3.10466000 _cell_length_c 10.95650000 _cell_angle_alpha 74.72512000 _cell_angle_beta 103.00141000 _cell_angle_gamma 113.28438000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 72.59974872 _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 -0.07669510 0.92700943 0.77986416 1 C C1 1 0.84608774 1.04187773 0.64607470 1 C C2 1 0.54014973 -0.23578567 -0.01998185 1 C C3 1 0.72678136 0.33975182 0.38012599 1 C C4 1 0.25165077 1.25565933 0.44649852 1 C C5 1 0.46305751 -0.12502437 0.84621865 1 C C6 1 0.67118962 0.49502648 0.24707061 1 C C7 1 0.14138242 0.56894546 0.18032656 1 C C8 1 0.07501100 -0.29822824 1.04671657 1 C C9 1 0.31226327 1.10798263 0.57972449 1

C-136210-9760-51

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43780000 _cell_length_b 4.84428000 _cell_length_c 6.52503000 _cell_angle_alpha 121.64015000 _cell_angle_beta 101.44022000 _cell_angle_gamma 82.93616000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 64.28294110 _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 0.32243398 -0.00673912 0.49544240 1 C C1 1 0.78551485 0.42902276 0.39696162 1 C C2 1 0.27658961 0.58402356 0.95709484 1 C C3 1 0.77593338 0.01230826 0.39955938 1 C C4 1 0.70981652 0.08456133 0.20309899 1 C C5 1 0.94083935 0.05781025 0.85175774 1 C C6 1 0.82211835 0.42574285 0.93818533 1 C C7 1 0.31132495 0.57886666 0.50059453 1 C C8 1 0.15697921 0.95232005 1.04511167 1 C C9 1 0.38744970 0.92423759 0.69380010 1

C-28258-8310-49

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.42888000 _cell_length_b 3.07247000 _cell_length_c 6.23328000 _cell_angle_alpha 79.36844000 _cell_angle_beta 89.72518000 _cell_angle_gamma 112.79964000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 41.99649650 _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 0.20575283 0.67831290 0.91799699 1 C C1 1 0.31459676 0.89629058 0.69550821 1 C C2 1 0.87256223 0.01201113 0.58470841 1 C C3 1 0.64778736 0.56259236 1.02879679 1 C C4 1 0.98124850 0.22956369 0.36216921 1 C C5 1 0.53910109 0.34503980 0.25133600 1

C-152589-5332-21

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.45425000 _cell_length_b 4.59177000 _cell_length_c 5.35917000 _cell_angle_alpha 84.39042000 _cell_angle_beta 89.98769000 _cell_angle_gamma 74.52143000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 57.90407421 _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 0.85675240 0.22669083 0.23632347 1 C C1 1 0.11662879 0.70696094 0.88132578 1 C C2 1 0.57026087 0.79824989 0.03191889 1 C C3 1 0.39838884 0.14161422 0.08976905 1 C C4 1 1.28625350 0.36761146 0.86345417 1 C C5 1 0.68313046 0.57725360 0.26937979 1 C C6 1 0.31795074 0.30004917 0.60392198 1 C C7 1 -0.10014942 0.13517288 0.51866404 1 C C8 1 0.17340549 0.59590350 0.43477341 1 C C9 1 0.05682463 0.82236050 0.61113853 1

C-92134-5968-39

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.44629000 _cell_length_b 4.58461000 _cell_length_c 6.21963000 _cell_angle_alpha 98.29352000 _cell_angle_beta 78.64749000 _cell_angle_gamma 105.61530000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 65.55758399 _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 0.52810270 0.60348971 0.31700591 1 C C1 1 0.75256658 0.44837168 0.70987823 1 C C2 1 0.20366790 0.30323713 0.66735879 1 C C3 1 0.36248875 1.03747986 0.08720136 1 C C4 1 0.37089398 0.86920265 0.89598962 1 C C5 1 0.09678044 0.98492688 0.56225777 1 C C6 1 0.88713261 0.78111261 0.77404465 1 C C7 1 0.63569906 0.92231911 0.42034640 1 C C8 1 0.97670492 0.45729594 0.27683146 1 C C9 1 0.84433817 0.12464244 0.21057901 1

C-53812-2634-47

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.04075000 _cell_length_b 2.42795000 _cell_length_c 5.83505000 _cell_angle_alpha 100.97168000 _cell_angle_beta 93.32549000 _cell_angle_gamma 92.08481000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 42.17085763 _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 0.55917946 0.92384153 0.67410135 1 C C1 1 0.89283844 0.59046782 1.00733899 1 C C2 1 0.11646971 0.70104877 0.22835390 1 C C3 1 0.44953008 0.36774434 0.56176700 1 C C4 1 0.22587901 0.25716610 0.34075723 1 C C5 1 0.78324850 0.03436984 0.89499502 1

C-96669-7803-18

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48983000 _cell_length_b 3.93694000 _cell_length_c 5.94812000 _cell_angle_alpha 82.38376000 _cell_angle_beta 102.10135000 _cell_angle_gamma 90.00029000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 56.48352254 _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 0.44686668 0.02477318 0.73192017 1 C C1 1 0.70651466 0.72349704 0.25331629 1 C C2 1 0.60814022 0.49883708 0.05191649 1 C C3 1 0.80422199 0.42170693 0.45292965 1 C C4 1 0.31005819 0.18201724 0.46485475 1 C C5 1 0.92689814 0.51490195 0.69320052 1 C C6 1 0.47232395 0.65834714 0.78480793 1 C C7 1 -0.00805392 0.16906848 0.82258140 1 C C8 1 1.11372930 0.26059453 0.06327605 1 C C9 1 0.21098530 0.95822083 0.26283196 1

C-41292-3626-21

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.88399000 _cell_length_b 4.55597000 _cell_length_c 6.17470000 _cell_angle_alpha 47.45481000 _cell_angle_beta 72.81895000 _cell_angle_gamma 64.74450000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 72.80071859 _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 0.67099394 0.11647444 0.10643456 1 C C1 1 -0.07552697 0.40290425 0.36026922 1 C C2 1 0.31902165 0.22945320 0.74331500 1 C C3 1 0.13000087 -0.02931607 0.55675972 1 C C4 1 0.57172259 0.51564283 -0.00223242 1 C C5 1 0.11325502 0.66156376 0.54709397 1 C C6 1 0.54298978 1.02818926 0.97729625 1 C C7 1 0.32928055 0.89646679 0.75482820 1 C C8 1 0.69822619 0.60413373 0.12740733 1 C C9 1 0.91402477 0.73581241 0.34897888 1

C-80202-9135-37

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.28024000 _cell_length_b 4.29438000 _cell_length_c 5.67685000 _cell_angle_alpha 89.73619000 _cell_angle_beta 73.42801000 _cell_angle_gamma 90.40439000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 76.64208254 _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 0.26860989 0.15242808 0.67073355 1 C C1 1 0.21500253 0.82097298 0.68165380 1 C C2 1 0.46361991 0.81250443 0.06995013 1 C C3 1 1.10532071 0.65782571 0.50395085 1 C C4 1 1.01735146 0.16189025 0.28296916 1 C C5 1 0.22863244 0.32940893 0.45411949 1 C C6 1 0.04257480 0.81323661 0.29027970 1 C C7 1 0.81810537 0.64590053 0.12460881 1 C C8 1 0.66278772 0.32883574 0.22730083 1 C C9 1 0.25178602 0.64483194 0.89876179 1 C C10 1 0.37200568 0.31597867 0.84991943 1 C C11 1 0.43678338 0.16091242 0.06253357 1

C-27857-3804-57

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47384000 _cell_length_b 6.27110000 _cell_length_c 8.67538000 _cell_angle_alpha 90.99547000 _cell_angle_beta 94.74499000 _cell_angle_gamma 96.04095000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C22 _cell_volume 133.33496104 _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 0.91507076 0.27155843 0.54786477 1 C C1 1 1.06464548 0.50613586 0.58575972 1 C C2 1 0.72642708 -0.15858914 0.55085284 1 C C3 1 0.82266916 0.99976711 1.11180139 1 C C4 1 0.37575070 0.69334825 0.20000541 1 C C5 1 0.31578124 0.07121211 0.34525899 1 C C6 1 0.79118731 0.89830485 0.73569346 1 C C7 1 0.84065768 0.58123822 0.13443755 1 C C8 1 0.26746167 0.41788020 0.89939094 1 C C9 1 0.57547155 0.60719510 0.51447015 1 C C10 1 0.32351042 0.04193636 0.75335441 1 C C11 1 0.44348727 0.55229083 0.34412466 1 C C12 1 -0.11450189 0.43033896 0.29027160 1 C C13 1 1.30094907 0.17439842 0.90551577 1 C C14 1 0.80263380 0.52883715 -0.03437749 1 C C15 1 0.85117535 0.21404651 0.36389695 1 C C16 1 0.33371091 0.93874967 0.19254795 1 C C17 1 0.20250046 0.55933396 0.75602281 1 C C18 1 0.76005441 0.68158857 0.80991881 1 C C19 1 0.26965832 -0.04359416 0.49745767 1 C C20 1 0.37244219 0.15545938 0.60137064 1 C C21 1 0.80991426 0.11312997 0.98663822 1

C-152587-3980-36

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.14379000 _cell_length_b 3.41427000 _cell_length_c 4.80996000 _cell_angle_alpha 68.58127000 _cell_angle_beta 92.28861000 _cell_angle_gamma 67.54184000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 43.44122857 _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 0.54400997 0.79891213 0.22669787 1 C C1 1 0.80694055 0.52337412 0.53473857 1 C C2 1 0.19076581 0.14303526 0.53322385 1 C C3 1 1.15819789 0.17844406 0.22788025 1 C C4 1 0.75447747 0.58644778 1.03422473 1 C C5 1 0.59519112 0.73577304 0.72707684 1

C-34625-2118-2

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.64024000 _cell_length_b 4.27816000 _cell_length_c 8.19643000 _cell_angle_alpha 93.09211000 _cell_angle_beta 80.58243000 _cell_angle_gamma 46.05732000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 88.11511000 _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 0.98481363 0.70054126 0.23360510 1 C C1 1 0.79280244 0.38988989 0.58010586 1 C C2 1 0.48459147 0.70053768 0.73358995 1 C C3 1 0.10239506 0.89255249 0.32938230 1 C C4 1 1.17560829 0.19765126 -0.01583334 1 C C5 1 0.48138623 0.89439284 0.32993479 1 C C6 1 0.29571666 0.19755314 0.48368154 1 C C7 1 -0.32467081 0.19867182 0.48387616 1 C C8 1 0.60232589 0.89205232 0.82956533 1 C C9 1 0.79628886 0.19618947 -0.01612220 1 C C10 1 0.29329934 0.38883686 0.08035607 1 C C11 1 -0.01842605 0.89360969 0.83000114 1

C-126165-3752-19

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48301000 _cell_length_b 3.63024000 _cell_length_c 7.32557000 _cell_angle_alpha 60.23246000 _cell_angle_beta 90.00676000 _cell_angle_gamma 89.99848000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 57.31897264 _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 0.75561090 0.86759354 0.63168402 1 C C1 1 -0.24384261 0.48611246 0.00813531 1 C C2 1 0.75547935 0.31798784 0.43729517 1 C C3 1 0.75545157 0.23909765 0.25622994 1 C C4 1 0.25587063 0.16779622 0.82627264 1 C C5 1 0.75590027 -0.07193186 0.82638309 1 C C6 1 0.25621411 0.24605416 1.00821203 1 C C7 1 0.25545204 0.55728792 0.43718690 1 C C8 1 0.25547563 0.99898443 0.25661017 1 C C9 1 0.25559880 0.61841774 0.63163944 1

C-189720-7233-6

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.44603000 _cell_length_b 4.56770000 _cell_length_c 6.36317000 _cell_angle_alpha 94.49972000 _cell_angle_beta 78.93114000 _cell_angle_gamma 105.52169000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 67.19925121 _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 0.25701466 0.53133410 0.76404932 1 C C1 1 0.24092626 0.30725723 0.56597736 1 C C2 1 0.66823952 0.47947074 0.88896318 1 C C3 1 0.81239856 0.30760945 0.42126451 1 C C4 1 0.71457996 0.99940494 0.30566447 1 C C5 1 0.03810838 0.00192635 0.67418675 1 C C6 1 0.45068822 -0.13901232 0.70985228 1 C C7 1 0.15939002 0.85559592 0.27295329 1 C C8 1 1.01825159 0.52064660 0.22627451 1 C C9 1 0.55458452 0.46700869 0.09940253 1

C-152563-2721-52

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.51780000 _cell_length_b 4.63961000 _cell_length_c 6.36324000 _cell_angle_alpha 60.11406000 _cell_angle_beta 87.10280000 _cell_angle_gamma 110.89839000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 57.76753847 _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 0.00080958 0.18774451 0.43391684 1 C C1 1 1.00749991 0.40891244 -0.06461275 1 C C2 1 0.06564660 0.80135578 0.11755015 1 C C3 1 0.18698379 -0.18733741 0.87067760 1 C C4 1 0.40998895 1.06638861 0.36236499 1 C C5 1 0.07769711 0.39561898 0.70976202 1 C C6 1 0.37591088 0.60733935 0.28215183 1 C C7 1 0.28924712 0.68188134 0.47621178 1 C C8 1 0.85652884 0.03778275 0.72280034 1 C C9 1 0.37013632 0.18718185 0.08469860 1

C-41288-1079-40

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.46708000 _cell_length_b 3.37139000 _cell_length_c 6.15508000 _cell_angle_alpha 112.46715000 _cell_angle_beta 101.71930000 _cell_angle_gamma 111.33582000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 40.43560785 _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 0.77239458 0.32211648 0.98394525 1 C C1 1 0.07134989 0.84323224 0.06192319 1 C C2 1 0.09864729 0.49517806 0.46109217 1 C C3 1 0.78372011 0.14245304 0.18687951 1 C C4 1 0.74731118 0.67068088 0.58466849 1 C C5 1 0.05987394 1.02264429 0.85891730 1

C-47614-719-29

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48749000 _cell_length_b 4.06284000 _cell_length_c 4.69252000 _cell_angle_alpha 73.97297000 _cell_angle_beta 90.01010000 _cell_angle_gamma 90.00591000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 45.58059847 _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 0.10079917 0.14663580 0.89823827 1 C C1 1 1.10085887 -0.05546458 0.67414447 1 C C2 1 0.10088461 0.17822420 0.36569612 1 C C3 1 0.60087072 0.37190368 -0.09693028 1 C C4 1 0.60050710 0.71318557 0.32019362 1 C C5 1 0.60087839 0.72029659 0.66861234 1 C C6 1 0.60087472 0.37934806 0.25141262 1 C C7 1 0.10043923 0.91438329 0.20606184 1

C-40112-2876-12

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.44291000 _cell_length_b 4.64019000 _cell_length_c 7.49484000 _cell_angle_alpha 57.12965000 _cell_angle_beta 98.33727000 _cell_angle_gamma 105.29670000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 68.82836443 _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 0.88513511 0.95936209 0.26335714 1 C C1 1 0.96169037 0.83085940 0.47895460 1 C C2 1 0.14867265 0.60781228 0.15078139 1 C C3 1 0.71999430 0.72139756 0.18349999 1 C C4 1 0.69888311 0.18224411 0.59145253 1 C C5 1 0.46063012 0.38829333 0.96198429 1 C C6 1 0.12682011 0.06878299 0.55854375 1 C C7 1 0.38802012 0.40212671 0.77965810 1 C C8 1 0.85659332 0.44407106 0.65758057 1 C C9 1 -0.00703012 0.34681187 0.08414593 1

C-72724-7897-36

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48804000 _cell_length_b 3.51598000 _cell_length_c 4.30507000 _cell_angle_alpha 114.08817000 _cell_angle_beta 73.19996000 _cell_angle_gamma 89.99853000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 32.61205818 _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 0.69430738 0.80537878 0.01338769 1 C C1 1 0.52758934 0.72193988 0.34667923 1 C C2 1 0.02759166 0.47205110 0.34673868 1 C C3 1 0.36121330 0.13870834 0.68007264 1 C C4 1 1.19426434 0.05526416 0.01334719 1 C C5 1 0.86116267 0.38859385 0.68003067 1

C-40140-2962-35

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47511000 _cell_length_b 4.24807000 _cell_length_c 3.72196000 _cell_angle_alpha 64.02139000 _cell_angle_beta 90.00096000 _cell_angle_gamma 89.99791000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 35.18010225 _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 0.15988409 0.40953033 0.81172331 1 C C1 1 1.15876016 0.40938812 0.40377849 1 C C2 1 0.65980380 0.18644401 0.01524897 1 C C3 1 0.65864392 0.18676610 0.42315496 1 C C4 1 0.65920508 0.90866800 0.85816818 1 C C5 1 0.15923285 0.68736074 -0.03121770 1

C-92114-1640-24

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.49539000 _cell_length_b 4.35130000 _cell_length_c 5.02672000 _cell_angle_alpha 115.72977000 _cell_angle_beta 119.81017000 _cell_angle_gamma 89.99025000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 41.00746050 _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 0.36341642 0.37993398 0.46168527 1 C C1 1 0.41342804 -0.17159074 1.01283177 1 C C2 1 0.75986624 0.17330305 0.35833842 1 C C3 1 0.36262838 0.72471490 0.46089407 1 C C4 1 0.75876614 0.82751491 0.35726191 1 C C5 1 0.70718579 0.72553710 0.80632927 1

C-9643-4757-34

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.36930000 _cell_length_b 3.81860000 _cell_length_c 6.58511000 _cell_angle_alpha 89.25515000 _cell_angle_beta 124.55621000 _cell_angle_gamma 95.49272000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 69.36766836 _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 0.58267484 0.37464114 0.36795832 1 C C1 1 0.13977476 0.49129344 0.12634652 1 C C2 1 0.06407477 0.59717390 0.45014659 1 C C3 1 0.59484743 1.01203019 0.33834317 1 C C4 1 0.52602937 0.43468727 0.58411757 1 C C5 1 0.64751670 0.27150141 -0.02256856 1 C C6 1 0.88022978 0.75834104 0.73651303 1 C C7 1 0.53195610 0.11615910 0.72928100 1 C C8 1 0.65187679 0.95158792 0.12221237 1 C C9 1 0.11375050 0.78827351 0.25644794 1 C C10 1 0.03922623 0.89462804 0.57993673 1 C C11 1 0.29923114 0.62829604 0.96972852 1

C-56518-9542-50

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.35415000 _cell_length_b 2.45405000 _cell_length_c 7.77074000 _cell_angle_alpha 89.96861000 _cell_angle_beta 71.66262000 _cell_angle_gamma 68.49813000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 56.01048523 _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 0.57573690 0.77551882 0.49326611 1 C C1 1 -0.05662891 1.09197008 0.20665322 1 C C2 1 0.83034672 0.64694675 0.63874845 1 C C3 1 0.32263372 0.40121636 0.58383244 1 C C4 1 -0.18485280 0.65574763 0.29698382 1 C C5 1 0.33879574 0.39279925 0.92538338 1 C C6 1 0.21002844 0.95775134 0.01577820 1 C C7 1 0.57713259 0.27440588 0.72917438 1

C-106837-6296-29

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.42724000 _cell_length_b 5.51531000 _cell_length_c 6.33825000 _cell_angle_alpha 79.26312000 _cell_angle_beta 78.99869000 _cell_angle_gamma 76.99335000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 80.23713517 _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 0.04568006 0.38817204 0.85380978 1 C C1 1 0.19103941 0.91998151 0.04054847 1 C C2 1 0.30854660 0.28239814 0.43546409 1 C C3 1 0.65123028 0.24325142 0.78799935 1 C C4 1 0.93410294 0.37430258 0.09374175 1 C C5 1 0.76302198 0.25881550 0.54698009 1 C C6 1 0.71278874 -0.01437910 0.93092652 1 C C7 1 0.38692496 0.35104348 0.20503499 1 C C8 1 -0.00955208 0.64554586 0.71030508 1 C C9 1 0.12193729 0.82964258 0.26431013 1 C C10 1 0.58005908 0.80286338 0.37854716 1 C C11 1 0.51270643 0.71195609 0.60204788 1

C-9634-3764-21

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.46141000 _cell_length_b 3.37489000 _cell_length_c 9.43432000 _cell_angle_alpha 94.54916000 _cell_angle_beta 61.70213000 _cell_angle_gamma 89.93456000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C16 _cell_volume 96.63987185 _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 0.49655892 0.80423659 0.92585465 1 C C1 1 0.31440132 0.49782156 0.84155539 1 C C2 1 0.83671802 0.13107347 0.36449805 1 C C3 1 -0.01373712 0.84586717 0.84467707 1 C C4 1 0.54505080 0.31870077 0.66740548 1 C C5 1 0.15102422 0.13996705 0.93542252 1 C C6 1 0.21143738 0.96645210 0.67333706 1 C C7 1 0.38487923 0.34688259 0.45769077 1 C C8 1 0.91027288 0.82473315 0.45874746 1 C C9 1 1.00648404 0.10516383 0.57583587 1 C C10 1 0.49608429 0.51410221 0.17899877 1 C C11 1 0.50034596 0.62606401 0.56479692 1 C C12 1 0.85141316 0.23837408 1.10784703 1 C C13 1 -0.03077881 0.00804716 0.19794242 1 C C14 1 1.20425547 0.48285499 0.35340975 1 C C15 1 0.33328305 0.75069078 0.10245628 1

C-107771-927-50

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.28932000 _cell_length_b 4.68503000 _cell_length_c 4.69445000 _cell_angle_alpha 93.30169000 _cell_angle_beta 59.54360000 _cell_angle_gamma 59.54977000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 48.70901532 _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 0.94998016 0.49573750 0.52322859 1 C C1 1 0.95047284 0.80757195 0.21171371 1 C C2 1 -0.07365963 0.32186759 0.03740120 1 C C3 1 0.62498952 0.14663164 0.17433593 1 C C4 1 0.64871008 0.63243764 0.34815709 1 C C5 1 0.62509407 0.45860296 0.86245252 1 C C6 1 0.56262906 0.14484375 0.86056170 1 C C7 1 1.01235779 0.80944726 0.52504836 1

C-73641-9983-32

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.30416000 _cell_length_b 3.75724000 _cell_length_c 4.30247000 _cell_angle_alpha 64.10112000 _cell_angle_beta 58.37018000 _cell_angle_gamma 64.13493000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 51.30608691 _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 0.02292001 0.56076728 0.26543826 1 C C1 1 0.70505572 0.19622434 0.91614400 1 C C2 1 0.73897052 0.61494273 0.65065100 1 C C3 1 0.05646158 0.97865161 0.99982096 1 C C4 1 0.35294007 0.19082443 0.27954841 1 C C5 1 1.02244267 0.16611821 0.26503058 1 C C6 1 0.73844051 0.01055686 0.65029160 1 C C7 1 0.40849732 -0.01640317 0.63637928 1

C-170338-1408-40

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48125000 _cell_length_b 5.46725000 _cell_length_c 5.04230000 _cell_angle_alpha 57.12199000 _cell_angle_beta 89.97827000 _cell_angle_gamma 89.99239000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 57.44584159 _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 0.24547601 0.45726992 0.75962456 1 C C1 1 0.74542301 0.28575589 0.92807452 1 C C2 1 1.24546230 0.74967922 0.75942824 1 C C3 1 0.24509701 0.00966464 0.41419592 1 C C4 1 0.24517532 0.86811582 0.22922771 1 C C5 1 0.24487116 0.54100874 0.41487752 1 C C6 1 0.74527914 0.75194305 0.92804472 1 C C7 1 0.74542268 0.96987867 0.02563177 1 C C8 1 0.74483010 0.47718730 0.28603208 1 C C9 1 0.74503027 0.20229535 0.28515595 1

C-189740-9333-13

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48118000 _cell_length_b 3.68915000 _cell_length_c 4.21573000 _cell_angle_alpha 75.22816000 _cell_angle_beta 90.01417000 _cell_angle_gamma 70.36382000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 34.98635310 _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 0.94725545 0.87391958 0.82820136 1 C C1 1 -0.27704398 0.31925684 0.62190272 1 C C2 1 1.14448942 0.47639040 0.75276562 1 C C3 1 0.46638479 0.83569181 0.05072934 1 C C4 1 0.69097666 0.39026021 0.25685974 1 C C5 1 0.26902256 0.23383956 0.12570573 1

C-13921-7340-33

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48782000 _cell_length_b 4.30421000 _cell_length_c 4.30406000 _cell_angle_alpha 48.18924000 _cell_angle_beta 73.21775000 _cell_angle_gamma 73.22311000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 32.58893989 _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 0.95299302 0.28299562 0.63075675 1 C C1 1 0.78637988 0.19954968 1.04756185 1 C C2 1 0.28632635 -0.05033772 0.29742342 1 C C3 1 0.61965969 0.61632895 -0.03590992 1 C C4 1 0.11971321 0.86621635 0.71422852 1 C C5 1 0.45304655 0.53288302 0.38089518 1

C-127253-8590-46

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47028000 _cell_length_b 7.02926000 _cell_length_c 9.35547000 _cell_angle_alpha 114.62578000 _cell_angle_beta 105.33762000 _cell_angle_gamma 79.94257000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C24 _cell_volume 142.03092021 _cell_formula_units_Z 24 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C C0 1 0.73892130 0.21771348 -0.03922695 1 C C1 1 0.60068623 0.79694692 0.10712693 1 C C2 1 0.42376201 0.36952132 0.21800233 1 C C3 1 0.47340139 0.10155890 0.63947507 1 C C4 1 0.59900591 0.77281866 0.59017974 1 C C5 1 0.72081664 0.13759086 0.40362502 1 C C6 1 0.88799351 0.26961197 0.13344141 1 C C7 1 0.43308290 0.91643918 -0.00061731 1 C C8 1 1.04167982 0.48821293 0.89451869 1 C C9 1 -0.13828329 0.71642411 0.32692831 1 C C10 1 0.30008853 0.40976943 0.61603515 1 C C11 1 0.03641179 0.70426770 0.49407634 1 C C12 1 1.43468913 0.52248186 0.80340926 1 C C13 1 0.03456106 0.13702631 0.71750024 1 C C14 1 0.32469068 0.59892443 0.23288288 1 C C15 1 0.14545863 0.25963756 0.88861552 1 C C16 1 0.33632931 0.75562693 0.82100260 1 C C17 1 0.13851002 0.65308899 0.07453169 1 C C18 1 -0.10886775 1.04540914 0.02341053 1 C C19 1 0.12851188 0.47094828 0.47245362 1 C C20 1 0.30790934 0.17802091 0.51179692 1 C C21 1 0.74555278 0.77313524 0.73893007 1 C C22 1 0.71934274 0.91401509 0.28683108 1 C C23 1 0.59213875 0.35740012 0.37990295 1

C-34619-2266-26

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.69983000 _cell_length_b 5.51787000 _cell_length_c 4.83311000 _cell_angle_alpha 57.78922000 _cell_angle_beta 59.60670000 _cell_angle_gamma 46.63109000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 59.09699210 _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 0.95043356 0.87139105 0.31780174 1 C C1 1 0.90821694 0.34644098 0.40645881 1 C C2 1 0.62296121 0.87126690 0.64534406 1 C C3 1 0.23455432 0.34727996 0.08074236 1 C C4 1 0.77600891 0.10181729 0.02904866 1 C C5 1 0.38727220 0.57798384 0.46480740 1 C C6 1 0.10217373 0.10292084 0.70323910 1 C C7 1 1.05983463 0.57784612 0.79220226 1

C-141065-1801-14

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.95196000 _cell_length_b 3.63638000 _cell_length_c 4.82457000 _cell_angle_alpha 67.72035000 _cell_angle_beta 111.28784000 _cell_angle_gamma 105.46566000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 44.15016128 _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 0.60883756 0.86177649 0.62192029 1 C C1 1 0.60734204 0.48042429 0.62252142 1 C C2 1 0.59981359 0.91924763 0.12118622 1 C C3 1 0.60596757 1.07612747 0.81304375 1 C C4 1 0.59694360 0.13359861 0.31230967 1 C C5 1 0.59843913 0.51495080 0.31170854 1

C-76058-7769-69

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.31992000 _cell_length_b 3.78510000 _cell_length_c 3.92022000 _cell_angle_alpha 88.03518000 _cell_angle_beta 105.84694000 _cell_angle_gamma 84.11844000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 47.04077132 _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 0.79509637 0.85410968 0.72241369 1 C C1 1 0.12684147 0.84422266 0.10625017 1 C C2 1 0.49982493 0.18705129 0.77248279 1 C C3 1 0.70081677 0.49055597 0.61700149 1 C C4 1 0.07521339 0.30952378 0.50844977 1 C C5 1 0.87771528 0.00006789 0.36369262 1 C C6 1 0.44822944 1.13255755 0.12394899 1 C C7 1 0.31472447 0.47960969 0.28304399 1

C-75997-4752-56

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.52362000 _cell_length_b 4.37446000 _cell_length_c 7.55705000 _cell_angle_alpha 106.27372000 _cell_angle_beta 65.56239000 _cell_angle_gamma 84.24506000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 70.64251086 _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 0.86501309 0.18202983 0.82871457 1 C C1 1 1.04647695 0.14171513 0.62015182 1 C C2 1 0.52418384 0.70840246 0.83992982 1 C C3 1 0.89932165 0.47483747 0.60216704 1 C C4 1 -0.10969006 0.92578610 0.91654895 1 C C5 1 0.95029507 0.30012618 0.24661402 1 C C6 1 0.51903953 0.79640814 0.24741889 1 C C7 1 0.35901389 0.85447112 0.46517753 1 C C8 1 0.11676602 0.57771533 0.16278526 1 C C9 1 0.53429303 0.52553512 0.48590491 1 C C10 1 0.45585959 0.47200890 0.94505639 1 C C11 1 0.57158950 0.08296841 0.16861609 1

C-172955-2457-36

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.92787000 _cell_length_b 3.63956000 _cell_length_c 4.81768000 _cell_angle_alpha 67.72978000 _cell_angle_beta 72.65457000 _cell_angle_gamma 70.18504000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 43.83868674 _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 0.58937533 0.44939849 0.45420617 1 C C1 1 0.58521649 0.85485790 0.26336950 1 C C2 1 0.58692972 0.23558723 0.26240133 1 C C3 1 0.59329204 0.29223296 0.76249077 1 C C4 1 0.59540891 0.50640106 0.95412082 1 C C5 1 0.59858151 0.88640206 0.95327321 1

C-172914-2327-31

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43110000 _cell_length_b 3.96784000 _cell_length_c 4.62790000 _cell_angle_alpha 83.60227000 _cell_angle_beta 104.45243000 _cell_angle_gamma 91.13418000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 42.95833664 _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 0.51807437 0.97105221 0.05766302 1 C C1 1 0.85174529 0.63564423 0.72564579 1 C C2 1 1.29638989 0.52399589 0.61434641 1 C C3 1 -0.03725675 0.85942221 -0.05372662 1 C C4 1 0.18499441 0.30296124 0.39194557 1 C C5 1 0.62996759 0.19008703 0.28125983 1

C-13911-8164-23

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43069000 _cell_length_b 3.82669000 _cell_length_c 4.81220000 _cell_angle_alpha 84.54835000 _cell_angle_beta 75.58029000 _cell_angle_gamma 89.44899000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 43.14993004 _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 0.04377716 -0.02856818 0.85348517 1 C C1 1 0.26546881 0.52612174 0.40957870 1 C C2 1 0.37711049 0.30476516 0.18681850 1 C C3 1 0.71044383 0.63809849 0.52015184 1 C C4 1 0.93213547 1.19278841 0.07624536 1 C C5 1 0.59880214 0.85945508 0.74291203 1

C-113064-8679-23

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.45692000 _cell_length_b 3.66275000 _cell_length_c 6.47522000 _cell_angle_alpha 80.35603000 _cell_angle_beta 79.06652000 _cell_angle_gamma 109.56741000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 52.20086924 _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 0.31065939 0.58247761 0.60721626 1 C C1 1 0.00721764 0.63156407 0.26458899 1 C C2 1 0.14232334 0.66774206 0.02836706 1 C C3 1 0.02297388 0.14111178 0.74424884 1 C C4 1 0.45171975 0.62507242 0.37007288 1 C C5 1 0.60637520 0.50734200 0.94200940 1 C C6 1 0.43404183 0.10920983 -0.10958126 1 C C7 1 0.84740707 0.74252313 0.69427663 1

C-176644-8612-7

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.45640000 _cell_length_b 5.95182000 _cell_length_c 7.16547000 _cell_angle_alpha 80.37883000 _cell_angle_beta 80.01760000 _cell_angle_gamma 71.36716000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C14 _cell_volume 97.06235749 _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 0.04621419 0.49102599 0.13707765 1 C C1 1 0.94235266 0.12019142 0.51270273 1 C C2 1 0.62968974 0.84023697 0.33241070 1 C C3 1 -0.04537324 0.11371012 0.09678182 1 C C4 1 0.11551852 0.67208948 0.60369437 1 C C5 1 0.55366504 0.68045522 0.71355273 1 C C6 1 0.69692432 0.34960332 0.10663570 1 C C7 1 0.42055808 0.74310034 0.88834322 1 C C8 1 0.58182321 -0.03774319 0.12373262 1 C C9 1 0.29648499 0.49322733 0.45994857 1 C C10 1 0.86123325 0.74651231 0.00107739 1 C C11 1 0.05809509 0.88697094 0.44838861 1 C C12 1 0.82268503 0.56818645 0.33976231 1 C C13 1 0.36984693 0.23789402 0.51739347 1

C-107777-4950-30

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.44141000 _cell_length_b 4.19014000 _cell_length_c 6.61285000 _cell_angle_alpha 110.12669000 _cell_angle_beta 100.54479000 _cell_angle_gamma 90.07243000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 62.29339313 _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 0.60976375 0.20816257 0.86677042 1 C C1 1 0.28257639 0.48161627 0.21583534 1 C C2 1 1.08732502 0.68484915 0.81906628 1 C C3 1 0.06406286 1.00671555 0.77681400 1 C C4 1 0.72762818 0.37053781 0.10931478 1 C C5 1 0.38809257 0.72848327 0.42804014 1 C C6 1 0.94340292 0.84044179 0.53482926 1 C C7 1 0.59376721 0.53338699 0.82947698 1

C-136227-7658-4

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.42621000 _cell_length_b 4.22942000 _cell_length_c 4.22923000 _cell_angle_alpha 87.27128000 _cell_angle_beta 90.01154000 _cell_angle_gamma 89.99768000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 43.34887071 _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 0.85232013 0.32352342 0.24632682 1 C C1 1 0.35235382 0.24081727 0.75312819 1 C C2 1 0.35271080 0.89146683 0.81379753 1 C C3 1 0.85248670 0.38499402 0.89694271 1 C C4 1 -0.14730060 0.73432930 0.83694819 1 C C5 1 0.35241246 0.30176176 0.40327916 1

C-9608-2433-38

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.45705000 _cell_length_b 3.66143000 _cell_length_c 6.47091000 _cell_angle_alpha 99.29283000 _cell_angle_beta 100.92733000 _cell_angle_gamma 109.59737000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 52.22955677 _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 0.62483621 0.34184204 0.17320584 1 C C1 1 -0.07879878 0.26931631 0.83886110 1 C C2 1 0.38352903 0.10857652 0.92557105 1 C C3 1 0.79818378 0.74072083 0.12251301 1 C C4 1 1.08842485 0.18185791 0.26046088 1 C C5 1 0.20972688 0.71002720 0.97705059 1 C C6 1 0.78464631 0.23133007 0.60291638 1 C C7 1 0.22630132 1.22181151 0.49672924 1

C-41262-9862-17

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43905000 _cell_length_b 4.22971000 _cell_length_c 6.52727000 _cell_angle_alpha 90.34257000 _cell_angle_beta 100.74813000 _cell_angle_gamma 90.01441000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 66.15581345 _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 0.52357239 1.07972107 -0.02231269 1 C C1 1 0.83642625 0.69140942 0.62583924 1 C C2 1 0.20566768 0.24295495 0.36778530 1 C C3 1 0.02800417 0.23692488 -0.01136684 1 C C4 1 0.38788673 0.68971824 0.72996657 1 C C5 1 1.05437058 0.57688690 0.05324715 1 C C6 1 0.71943902 0.73534384 0.39503726 1 C C7 1 0.17368732 0.58148328 0.30128906 1 C C8 1 0.71176571 0.08631271 0.38232255 1 C C9 1 0.50906185 0.72966221 0.96049060 1

C-41302-4393-23

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.49215000 _cell_length_b 4.97926000 _cell_length_c 5.42593000 _cell_angle_alpha 89.12173000 _cell_angle_beta 117.14319000 _cell_angle_gamma 92.08123000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 59.87593703 _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 0.47158090 0.34206871 0.89210767 1 C C1 1 0.19653784 0.51561187 0.64577913 1 C C2 1 0.97855830 0.16581061 0.89192131 1 C C3 1 0.76118117 0.97188016 0.65414913 1 C C4 1 0.68861174 0.51616527 0.13845777 1 C C5 1 0.23250686 -0.02806847 0.12853082 1 C C6 1 0.56423707 0.11808049 0.39130234 1 C C7 1 0.83818019 0.38499954 0.39197170 1 C C8 1 0.32167910 0.80088747 0.72447721 1 C C9 1 0.65380405 0.80099443 0.05787703 1

C-170358-474-29

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48289000 _cell_length_b 3.74625000 _cell_length_c 3.84291000 _cell_angle_alpha 89.98459000 _cell_angle_beta 89.99636000 _cell_angle_gamma 89.99627000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 35.74492839 _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 0.00676212 0.68048288 0.76763531 1 C C1 1 0.50666012 0.18403926 0.06252487 1 C C2 1 1.00664993 0.41273427 0.06264061 1 C C3 1 0.50656133 0.91619080 0.35706961 1 C C4 1 0.50673011 0.91636398 0.76756113 1 C C5 1 0.00657308 0.68034470 0.35716417 1

C-176679-1286-1

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.45962000 _cell_length_b 5.80631000 _cell_length_c 6.08093000 _cell_angle_alpha 65.23171000 _cell_angle_beta 89.48508000 _cell_angle_gamma 95.07021000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C14 _cell_volume 78.44463510 _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 0.88212600 0.46299686 0.25296312 1 C C1 1 1.03258721 0.29828041 -0.08188408 1 C C2 1 0.23367844 0.58314553 0.75848406 1 C C3 1 0.87275536 0.73392559 1.04739727 1 C C4 1 0.33231233 0.61394243 0.51026034 1 C C5 1 0.93761362 0.26833977 0.16629125 1 C C6 1 0.89637435 1.01030551 0.35429785 1 C C7 1 0.39213205 0.14756193 0.62999267 1 C C8 1 0.40236048 0.87840411 0.07049625 1 C C9 1 0.46866665 0.15674343 0.87735146 1 C C10 1 0.38233038 0.41861378 0.42379315 1 C C11 1 0.79608212 0.72374781 0.80028685 1 C C12 1 -0.13676228 0.00310483 0.60704000 1 C C13 1 0.37082831 0.87233220 0.32190730 1

C-134179-5260-24

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48323000 _cell_length_b 4.72145000 _cell_length_c 6.68813000 _cell_angle_alpha 63.99874000 _cell_angle_beta 90.02033000 _cell_angle_gamma 105.27838000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 67.38450088 _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 0.71142442 0.09636798 0.33044472 1 C C1 1 0.56855192 0.81298987 0.12364531 1 C C2 1 0.28398748 0.24251022 0.60084335 1 C C3 1 1.10372505 0.87932733 0.77222735 1 C C4 1 1.00222228 0.67964322 0.64189818 1 C C5 1 1.00490494 0.68477668 0.27183024 1 C C6 1 0.75936186 0.19054670 0.08041327 1 C C7 1 0.53902838 0.75046898 0.92064417 1 C C8 1 0.10655442 0.88585057 0.40119599 1 C C9 1 0.35132494 0.37391655 -0.03727382 1 C C10 1 0.39593144 0.46876655 0.71277158 1 C C11 1 0.82206766 0.32027784 0.44458705 1

C-96692-7228-44

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43085000 _cell_length_b 3.23892000 _cell_length_c 5.97657000 _cell_angle_alpha 97.41570000 _cell_angle_beta 90.83412000 _cell_angle_gamma 110.48879000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 43.61964877 _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 0.25669320 0.15160637 0.18346227 1 C C1 1 0.14465897 0.92772799 -0.03819356 1 C C2 1 0.81259649 0.26410170 0.29463234 1 C C3 1 0.58849386 0.81423771 0.85066044 1 C C4 1 0.92191114 0.48012710 0.51738853 1 C C5 1 0.47781613 0.59268062 0.62864678 1

C-96715-726-36

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48296000 _cell_length_b 3.74784000 _cell_length_c 3.84198000 _cell_angle_alpha 90.07631000 _cell_angle_beta 90.00933000 _cell_angle_gamma 90.00356000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 35.75242244 _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 0.33893933 0.80742875 0.04503474 1 C C1 1 0.33898653 0.07575047 0.33943620 1 C C2 1 0.33958451 0.80829903 0.63434096 1 C C3 1 0.83885512 0.57174444 0.04425593 1 C C4 1 0.83898405 0.30435207 0.33872418 1 C C5 1 0.83951536 0.57263233 0.63361678 1

C-157715-9420-46

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.44281000 _cell_length_b 4.80517000 _cell_length_c 5.96682000 _cell_angle_alpha 119.81114000 _cell_angle_beta 78.12198000 _cell_angle_gamma 104.74712000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 58.50608449 _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 0.87604562 0.60395832 0.46301474 1 C C1 1 0.51596530 0.35295424 0.93863734 1 C C2 1 1.02823790 0.20594649 0.76420838 1 C C3 1 0.60056826 0.71097633 0.12475193 1 C C4 1 0.34259137 0.16796105 1.10151188 1 C C5 1 0.77647287 0.94374209 0.00909433 1 C C6 1 0.29988590 0.37969340 0.38931059 1 C C7 1 -0.12648863 0.86447452 0.73160377 1 C C8 1 1.13104974 0.14825089 0.49537436 1 C C9 1 0.05112358 0.79317087 0.30333508 1

C-73619-216-39

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47885000 _cell_length_b 3.68333000 _cell_length_c 5.79783000 _cell_angle_alpha 96.44201000 _cell_angle_beta 77.57956000 _cell_angle_gamma 90.06405000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 51.35681696 _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 1.20754894 0.08665350 0.71218499 1 C C1 1 0.77598475 1.00834863 0.57656856 1 C C2 1 0.44614001 0.14852672 0.23721145 1 C C3 1 0.54344752 0.40873163 0.04197111 1 C C4 1 -0.12892572 0.67571645 0.38633746 1 C C5 1 0.11149413 0.32542324 -0.09290718 1 C C6 1 0.87311548 0.26768950 0.38190645 1 C C7 1 0.44874289 0.74158884 0.23241276 1

C-130509-1794-9

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.23596000 _cell_length_b 3.27333000 _cell_length_c 3.27176000 _cell_angle_alpha 99.12751000 _cell_angle_beta 123.92302000 _cell_angle_gamma 95.27323000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 36.25430883 _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 0.39102683 0.86564024 0.11702217 1 C C1 1 0.39115182 0.50554505 0.75604269 1 C C2 1 0.77262179 0.45157631 0.86990827 1 C C3 1 0.15394517 0.71818970 0.30627242 1 C C4 1 0.15424999 0.07967025 0.66742048 1 C C5 1 0.77251271 1.13444034 0.55327286 1

C-177262-5714-19

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.43582000 _cell_length_b 3.48763000 _cell_length_c 4.65012000 _cell_angle_alpha 67.39412000 _cell_angle_beta 93.57474000 _cell_angle_gamma 94.72077000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 51.23763353 _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 0.49527548 0.52731702 0.68648214 1 C C1 1 0.83834935 0.86084383 0.69628327 1 C C2 1 0.92337657 0.08531733 0.36916896 1 C C3 1 0.78116863 0.16020594 0.85377537 1 C C4 1 0.12381788 0.49386631 0.86370371 1 C C5 1 0.69385221 0.93668328 0.18092571 1 C C6 1 0.43449005 0.61689100 0.34323308 1 C C7 1 0.18243514 0.40618239 0.20725606 1

C-102866-2261-6

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.09736000 _cell_length_b 3.68255000 _cell_length_c 4.59682000 _cell_angle_alpha 117.73450000 _cell_angle_beta 103.44092000 _cell_angle_gamma 87.90879000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 59.50277530 _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 0.90172762 0.79222875 0.09042163 1 C C1 1 0.18969957 0.31368076 -0.09167175 1 C C2 1 0.66882066 0.07923279 0.14783154 1 C C3 1 0.42336612 0.69994080 0.52480450 1 C C4 1 0.19120793 0.64202440 0.23561633 1 C C5 1 -0.09982946 0.46398480 0.76324803 1 C C6 1 0.67136667 0.40915380 0.47352558 1 C C7 1 0.42570028 0.02973941 0.85072204 1

C-107719-7757-35

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.76616000 _cell_length_b 5.41984000 _cell_length_c 6.39205000 _cell_angle_alpha 45.67302000 _cell_angle_beta 64.40087000 _cell_angle_gamma 59.23283000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 58.46926363 _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 0.65352085 -0.02711549 0.68054459 1 C C1 1 0.65972766 0.65650134 0.99145194 1 C C2 1 0.36970218 0.78449843 0.15310434 1 C C3 1 0.18134525 0.16020389 -0.03489000 1 C C4 1 0.34383237 0.28821207 0.67520544 1 C C5 1 0.89229446 0.28815970 0.12683740 1 C C6 1 0.89766085 -0.02846804 0.43779961 1 C C7 1 0.20821108 0.65638541 0.44294438 1

C-170368-1522-33

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48733000 _cell_length_b 2.48742000 _cell_length_c 6.57610000 _cell_angle_alpha 100.89221000 _cell_angle_beta 100.91382000 _cell_angle_gamma 120.01455000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 32.61109095 _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 0.93677067 0.85351169 0.60939723 1 C C1 1 0.93639468 0.52092283 0.94312640 1 C C2 1 0.93648602 0.18759319 0.27592015 1 C C3 1 0.18705252 0.77153043 0.19312857 1 C C4 1 0.18685915 0.43686335 0.52595308 1 C C5 1 0.18631976 0.10402291 0.85971366 1

C-106835-1204-7

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.00986000 _cell_length_b 4.81840000 _cell_length_c 7.22697000 _cell_angle_alpha 65.03636000 _cell_angle_beta 70.12611000 _cell_angle_gamma 65.91399000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 84.94622019 _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 0.35250916 0.41349637 0.57399385 1 C C1 1 0.37115643 0.48401547 0.21265744 1 C C2 1 0.37350053 0.30408931 0.10205139 1 C C3 1 0.91940381 -0.00435491 0.41130941 1 C C4 1 0.61498170 0.69642699 0.77546133 1 C C5 1 0.49893808 0.91103552 0.88055011 1 C C6 1 0.49945405 0.22965039 0.77325505 1 C C7 1 0.37124405 0.80283690 0.10538009 1 C C8 1 0.49704104 0.40964603 0.88382824 1 C C9 1 -0.04791755 0.71842449 0.57470390 1 C C10 1 0.51900372 0.30068185 0.41175099 1 C C11 1 1.25634110 0.01701588 0.21068861 1

C-126147-4024-36

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.27838000 _cell_length_b 4.13771000 _cell_length_c 6.68048000 _cell_angle_alpha 103.06856000 _cell_angle_beta 102.53832000 _cell_angle_gamma 110.27974000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C14 _cell_volume 102.25291795 _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 0.78862227 0.19989826 0.66631299 1 C C1 1 1.11502728 0.75888724 0.10264082 1 C C2 1 0.78444197 0.47858914 0.38360436 1 C C3 1 0.61388449 1.06187043 0.79858099 1 C C4 1 0.28714098 0.89191932 -0.03217558 1 C C5 1 0.61324698 -0.11028379 -0.03329975 1 C C6 1 0.61708367 0.33762019 0.52424732 1 C C7 1 0.78695854 0.75816228 0.10156994 1 C C8 1 0.28782401 0.06399582 0.79963922 1 C C9 1 0.28580370 0.33840219 0.52405381 1 C C10 1 0.28383230 0.61528883 0.24133308 1 C C11 1 0.11689532 0.20084456 0.66746890 1 C C12 1 0.11816885 0.47688065 0.38372062 1 C C13 1 0.61518203 0.61448740 0.24165370 1

C-80188-9960-51

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.52261000 _cell_length_b 4.30666000 _cell_length_c 4.45453000 _cell_angle_alpha 76.90690000 _cell_angle_beta 82.50250000 _cell_angle_gamma 94.66368000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 46.42403972 _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 0.60270300 0.33888819 0.31739211 1 C C1 1 0.83890172 0.64084167 0.68986396 1 C C2 1 -0.10956311 -0.04088564 0.77780965 1 C C3 1 0.93969473 0.92864140 0.11874399 1 C C4 1 0.30043534 0.44027391 0.81051167 1 C C5 1 0.42918805 0.15907278 0.65706416 1 C C6 1 0.12680143 0.26214708 0.15009894 1 C C7 1 0.78919394 0.67222411 0.34933513 1

C-170342-4227-34

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.45138000 _cell_length_b 3.98275000 _cell_length_c 6.16454000 _cell_angle_alpha 47.42142000 _cell_angle_beta 78.56467000 _cell_angle_gamma 90.00773000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 42.67967929 _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 0.70805939 0.94290885 0.46646407 1 C C1 1 0.76960001 0.76760076 0.34374113 1 C C2 1 0.17965748 0.07339527 0.52410325 1 C C3 1 0.02350834 -0.10957563 0.83720646 1 C C4 1 0.45522638 0.81906417 0.97347314 1 C C5 1 0.29752580 0.63730889 0.28660435 1

C-148236-3608-48

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.50610000 _cell_length_b 6.14970000 _cell_length_c 4.94669000 _cell_angle_alpha 76.48512000 _cell_angle_beta 71.65440000 _cell_angle_gamma 71.30959000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 67.79415969 _cell_formula_units_Z 12 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C C0 1 1.00136439 0.42192733 0.26696037 1 C C1 1 0.95057569 0.10717100 0.13150937 1 C C2 1 1.07636764 0.53226395 1.00260315 1 C C3 1 0.29866839 0.17374483 0.29392091 1 C C4 1 1.24772855 0.05396161 0.60637553 1 C C5 1 1.03769985 0.23433920 0.81544976 1 C C6 1 0.62297038 0.55884990 0.49477099 1 C C7 1 0.04420693 0.72004010 0.45207476 1 C C8 1 -0.16723539 0.90023253 0.66082558 1 C C9 1 -0.21903588 0.78163183 0.97481653 1 C C10 1 0.45821514 0.39527393 0.77341397 1 C C11 1 0.12893370 0.84856619 1.13747218 1

C-96684-2672-24

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.46269000 _cell_length_b 3.39447000 _cell_length_c 6.09463000 _cell_angle_alpha 60.09253000 _cell_angle_beta 78.30916000 _cell_angle_gamma 68.67428000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 41.12525521 _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 0.64150616 0.82137353 0.06517887 1 C C1 1 0.12586506 0.72688229 0.19155270 1 C C2 1 0.09492816 0.51865644 0.46721516 1 C C3 1 0.67927334 0.02864559 0.78969333 1 C C4 1 0.50014354 0.58193260 0.59318517 1 C C5 1 0.27434863 -0.03446364 0.66366897 1

C-127243-9480-44

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43239000 _cell_length_b 6.41260000 _cell_length_c 9.92218000 _cell_angle_alpha 61.61388000 _cell_angle_beta 95.84531000 _cell_angle_gamma 79.25486000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C18 _cell_volume 130.48110699 _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 0.94085683 0.55745774 -0.03799780 1 C C1 1 0.52634220 0.85321941 0.29381607 1 C C2 1 0.41661010 0.07450360 0.29470974 1 C C3 1 0.71701120 1.00290296 -0.03844745 1 C C4 1 0.38397614 0.66882686 -0.03789493 1 C C5 1 0.19016712 0.70588976 0.62795149 1 C C6 1 0.52384981 0.03919566 0.62837909 1 C C7 1 0.75067602 0.40727148 0.29550365 1 C C8 1 0.08269681 0.74165973 0.29378502 1 C C9 1 0.60707742 0.22503656 -0.03870754 1 C C10 1 1.05091613 0.33547553 -0.03790266 1 C C11 1 0.86092714 0.18522558 0.29553519 1 C C12 1 -0.03325170 0.15059231 0.62812791 1 C C13 1 0.29931932 0.48446543 0.62733675 1 C C14 1 -0.14351708 0.37292722 0.62756405 1 C C15 1 0.27374158 0.89156938 -0.03889587 1 C C16 1 0.63324132 0.81736365 0.62831056 1 C C17 1 0.19402071 0.51882823 0.29488010 1

C-92156-5607-33

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.44959000 _cell_length_b 3.97622000 _cell_length_c 4.53673000 _cell_angle_alpha 92.90930000 _cell_angle_beta 105.48546000 _cell_angle_gamma 89.94636000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 42.52559383 _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 0.79029908 0.74331543 0.75713606 1 C C1 1 0.31878003 0.55808795 0.81493008 1 C C2 1 0.72487385 0.03794700 0.62783537 1 C C3 1 0.47351938 0.42584378 0.12566648 1 C C4 1 1.04150667 0.36162460 0.26163629 1 C C5 1 0.19684168 0.22469845 0.57047392 1

C-9646-232-30

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.42702000 _cell_length_b 4.15294000 _cell_length_c 7.28581000 _cell_angle_alpha 108.94649000 _cell_angle_beta 119.76915000 _cell_angle_gamma 90.23477000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 59.05626554 _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 0.93179032 0.14311592 0.39786331 1 C C1 1 0.52925426 0.73719239 0.79752655 1 C C2 1 0.50205917 0.52902132 0.11272042 1 C C3 1 -0.11903883 0.59394862 0.69747351 1 C C4 1 0.89390586 0.98204312 1.04005044 1 C C5 1 0.56457031 0.90328956 0.15452227 1 C C6 1 -0.04029725 0.35746176 0.08339737 1 C C7 1 0.58126186 0.28461730 0.49864503 1

C-113039-2678-38

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48499000 _cell_length_b 4.67566000 _cell_length_c 4.78429000 _cell_angle_alpha 103.76402000 _cell_angle_beta 121.32854000 _cell_angle_gamma 74.55914000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 45.43444519 _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 0.56270658 0.46408974 -0.05395061 1 C C1 1 0.81270719 0.15164832 0.53989653 1 C C2 1 0.83626030 0.46647621 0.72085883 1 C C3 1 0.50395277 0.00752478 0.65833710 1 C C4 1 0.51572706 1.03601893 0.18435034 1 C C5 1 0.75436719 0.69465761 0.25258014 1 C C6 1 0.48061695 0.69268801 0.47792826 1 C C7 1 0.80247636 0.12191041 0.01421990 1

C-157672-8945-34

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48112000 _cell_length_b 4.83698000 _cell_length_c 3.68912000 _cell_angle_alpha 122.55471000 _cell_angle_beta 109.68884000 _cell_angle_gamma 75.12157000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 34.97627627 _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 0.48048076 0.62824410 1.04945316 1 C C1 1 0.90215378 0.49740367 0.76196070 1 C C2 1 0.70478450 0.42165628 0.28925714 1 C C3 1 0.22430092 0.19956520 0.10703261 1 C C4 1 1.02775519 0.12373501 0.63408917 1 C C5 1 0.44924095 0.99296635 0.34661433 1

C-152591-5216-40

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47342000 _cell_length_b 5.45983000 _cell_length_c 4.23433000 _cell_angle_alpha 90.06598000 _cell_angle_beta 90.00262000 _cell_angle_gamma 89.99079000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 57.18227057 _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 0.28846812 0.89288132 0.18995995 1 C C1 1 0.78837536 0.89393995 0.70086791 1 C C2 1 0.28874964 0.41677348 0.18874279 1 C C3 1 0.28856902 0.15483999 1.05324213 1 C C4 1 0.78851805 0.15435264 0.83162654 1 C C5 1 0.78866910 0.41415736 0.70005920 1 C C6 1 -0.21152482 0.78866260 0.03218988 1 C C7 1 0.78867683 0.52111945 0.03142706 1 C C8 1 0.28866285 0.50035541 0.52837548 1 C C9 1 0.28841255 0.80642689 0.52921204 1

C-13913-1160-45

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43089000 _cell_length_b 3.87551000 _cell_length_c 7.64927000 _cell_angle_alpha 93.28332000 _cell_angle_beta 99.06049000 _cell_angle_gamma 89.89237000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 71.04546492 _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 0.74205995 0.50159041 0.59542882 1 C C1 1 0.53843787 0.70237814 0.19504027 1 C C2 1 -0.05902161 0.30147624 -0.00446128 1 C C3 1 0.07156673 0.83644170 0.26119452 1 C C4 1 0.47326485 0.43599552 0.06145957 1 C C5 1 0.13918072 0.10229132 0.39504182 1 C C6 1 0.27677824 0.63533769 0.66185285 1 C C7 1 0.34351591 -0.09898281 0.79578896 1 C C8 1 0.87650358 1.03533122 0.86184766 1 C C9 1 0.67390937 0.23600777 0.46147221 1

C-141029-5572-33

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.45115000 _cell_length_b 3.39906000 _cell_length_c 5.64182000 _cell_angle_alpha 67.91993000 _cell_angle_beta 102.17133000 _cell_angle_gamma 110.72858000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 40.57397648 _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 1.08285516 0.13485292 0.29244022 1 C C1 1 0.11270806 0.90771924 0.56936763 1 C C2 1 0.47415318 0.04607814 0.16054366 1 C C3 1 0.23692473 0.63465772 0.10159765 1 C C4 1 0.60967895 0.77641560 0.69279508 1 C C5 1 0.63002751 0.54663108 0.96962285 1

C-130544-211-48

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.46687000 _cell_length_b 4.17093000 _cell_length_c 8.22038000 _cell_angle_alpha 88.67052000 _cell_angle_beta 82.03778000 _cell_angle_gamma 89.99695000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 83.74229236 _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 0.96525866 0.43835167 0.82004964 1 C C1 1 0.62588047 0.42634607 0.15496241 1 C C2 1 0.96272157 0.10421418 0.82604898 1 C C3 1 0.62773281 0.28881026 0.48382992 1 C C4 1 0.62819749 0.62394195 0.48244104 1 C C5 1 0.46500063 0.60469914 0.82054479 1 C C6 1 0.46205188 -0.06197632 0.82748889 1 C C7 1 0.12800299 0.42638923 0.15460774 1 C C8 1 0.12896515 0.78931368 0.48065466 1 C C9 1 0.12822965 0.12353965 0.48268792 1

C-176633-3584-15

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.52641000 _cell_length_b 5.17894000 _cell_length_c 6.68862000 _cell_angle_alpha 72.53817000 _cell_angle_beta 92.96188000 _cell_angle_gamma 93.36287000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C14 _cell_volume 83.28470467 _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 0.23705210 0.13828858 0.19699300 1 C C1 1 0.35557485 0.77317324 0.54109623 1 C C2 1 0.72677941 0.21539682 0.05594848 1 C C3 1 0.20575028 0.65712039 -0.00969844 1 C C4 1 0.06135681 0.22432915 0.52587756 1 C C5 1 0.25772373 0.82815607 0.32219102 1 C C6 1 0.78676618 0.09713183 0.87835823 1 C C7 1 0.22590111 0.61978469 0.22084706 1 C C8 1 0.65952636 0.51957683 -0.06577816 1 C C9 1 0.93342053 0.34642072 0.68795920 1 C C10 1 0.21030938 0.33864321 0.32428945 1 C C11 1 0.25190836 0.93980793 0.85603139 1 C C12 1 0.48669018 0.51278858 0.70250445 1 C C13 1 0.20192552 -0.03749435 0.63021712 1

C-92109-5617-10

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.82709000 _cell_length_b 4.83288000 _cell_length_c 5.99178000 _cell_angle_alpha 59.79409000 _cell_angle_beta 74.14358000 _cell_angle_gamma 56.96978000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C14 _cell_volume 101.27801560 _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 0.69512660 0.63952641 0.15484079 1 C C1 1 0.68402537 0.74154943 0.60589985 1 C C2 1 0.73243820 0.28978441 0.32717542 1 C C3 1 0.05250301 0.08086131 0.43168958 1 C C4 1 0.18630723 0.72133056 0.61314727 1 C C5 1 0.14937894 1.16003574 -0.10481238 1 C C6 1 0.95813051 -0.01294676 -0.01566370 1 C C7 1 0.46976358 0.99341195 0.98018515 1 C C8 1 0.22097285 0.28349624 0.33140424 1 C C9 1 0.63834080 0.19598119 -0.11981144 1 C C10 1 0.00663500 0.53547444 0.70728858 1 C C11 1 0.54112693 0.11686940 0.41687112 1 C C12 1 0.99496477 0.63745413 0.15632281 1 C C13 1 0.50435800 0.55581846 0.69950911 1

C-13679-1830-62

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48479000 _cell_length_b 6.35976000 _cell_length_c 7.11035000 _cell_angle_alpha 58.64571000 _cell_angle_beta 90.02019000 _cell_angle_gamma 78.74550000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C16 _cell_volume 93.40941772 _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 0.26413871 0.71364935 0.34051964 1 C C1 1 0.35560831 0.53151260 0.03825465 1 C C2 1 1.02544205 0.19438674 0.06551332 1 C C3 1 -0.03769555 0.31182720 0.48502622 1 C C4 1 0.54127501 0.15443440 0.52907527 1 C C5 1 0.14904920 0.93953155 0.09997170 1 C C6 1 0.80581099 0.62867279 0.08775061 1 C C7 1 0.56323719 0.10346997 0.76757565 1 C C8 1 0.62382684 0.99348690 0.43519632 1 C C9 1 0.91020704 0.41720344 0.81347413 1 C C10 1 0.21027831 0.81995955 0.50207678 1 C C11 1 0.50901040 0.22771722 0.16552834 1 C C12 1 0.83178570 0.57704448 0.32701782 1 C C13 1 0.98401871 0.26231669 0.71419122 1 C C14 1 0.66754273 0.90248385 -0.00267886 1 C C15 1 0.33188216 0.57477894 0.77875458 1

C-90802-910-37

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.28338000 _cell_length_b 4.28770000 _cell_length_c 5.41245000 _cell_angle_alpha 113.34703000 _cell_angle_beta 52.65198000 _cell_angle_gamma 130.79084000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 45.86068991 _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 0.66305610 0.44033516 0.41980546 1 C C1 1 0.38166385 0.07213234 0.24035444 1 C C2 1 0.38172542 0.70997315 0.24018598 1 C C3 1 0.66294869 0.80239422 0.41990256 1 C C4 1 0.34236996 0.94017427 0.74029666 1 C C5 1 0.70224289 0.57193209 0.91968950 1 C C6 1 0.34242709 0.30210661 0.74025285 1 C C7 1 0.70219309 0.20987857 -0.08027846 1

C-102922-4323-44

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.92188000 _cell_length_b 4.63215000 _cell_length_c 3.97066000 _cell_angle_alpha 122.07023000 _cell_angle_beta 104.05983000 _cell_angle_gamma 97.16792000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 56.39870812 _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 0.48266104 0.92895823 0.13337665 1 C C1 1 0.23059903 0.76077840 0.71814961 1 C C2 1 0.73265770 0.42894202 0.88339463 1 C C3 1 -0.01729355 -0.07101174 0.63339154 1 C C4 1 0.23277886 0.42904129 0.38335809 1 C C5 1 0.98058211 0.26074635 0.96820486 1 C C6 1 0.73046810 0.76068615 0.21820242 1 C C7 1 0.48054061 0.26072559 0.46820581 1

C-75997-4752-11

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48762000 _cell_length_b 4.54627000 _cell_length_c 7.27658000 _cell_angle_alpha 100.41398000 _cell_angle_beta 59.14722000 _cell_angle_gamma 90.03250000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 69.06948578 _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 0.87164251 0.57265622 0.59660661 1 C C1 1 0.11434231 0.25023652 0.10159543 1 C C2 1 0.88752093 0.04004366 0.25276077 1 C C3 1 0.21402506 0.64830389 0.36823231 1 C C4 1 0.92390195 0.55560420 0.22861977 1 C C5 1 0.83769743 0.80300389 0.95209464 1 C C6 1 0.85472153 0.20964308 0.60956324 1 C C7 1 0.15199012 0.76104519 0.07564161 1 C C8 1 0.21107776 0.73555395 0.70367966 1 C C9 1 0.81584249 0.15032880 0.96684484 1 C C10 1 0.19482644 1.01020149 0.38194954 1 C C11 1 0.19511967 0.10663630 0.71589619 1

C-189722-5605-8

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.51429000 _cell_length_b 4.18510000 _cell_length_c 4.18555000 _cell_angle_alpha 109.87053000 _cell_angle_beta 107.38672000 _cell_angle_gamma 107.36811000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 35.38334932 _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 0.61192723 0.12438808 0.13131620 1 C C1 1 0.76160059 0.08046022 0.47566809 1 C C2 1 0.28102018 0.79348144 0.80066989 1 C C3 1 0.12952715 0.44918870 0.84417986 1 C C4 1 0.76185841 0.46888442 0.08734298 1 C C5 1 0.12981184 0.83724034 0.45633989 1

C-176669-7185-27

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47851000 _cell_length_b 2.47849000 _cell_length_c 6.77973000 _cell_angle_alpha 68.54947000 _cell_angle_beta 111.45542000 _cell_angle_gamma 120.03265000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 32.68408517 _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 0.00634495 0.43037373 0.86535813 1 C C1 1 0.56107946 0.87223363 0.19973606 1 C C2 1 0.28389368 0.14946603 0.28373223 1 C C3 1 0.84093350 0.59472254 0.61805348 1 C C4 1 0.45161445 0.98300215 0.53470170 1 C C5 1 0.39483735 1.04080332 0.94873439 1

C-73639-7493-25

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.51607000 _cell_length_b 4.50243000 _cell_length_c 6.52704000 _cell_angle_alpha 79.79767000 _cell_angle_beta 90.04601000 _cell_angle_gamma 89.98404000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 72.77195261 _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 0.33322957 0.47912152 0.14842897 1 C C1 1 0.83366649 0.47720872 0.82077250 1 C C2 1 0.83428469 0.24214365 0.48462583 1 C C3 1 0.33408354 0.40755820 0.38908571 1 C C4 1 0.83265866 -0.00015833 0.06170979 1 C C5 1 -0.16584644 0.87861934 0.49436803 1 C C6 1 0.83312092 -0.01185521 0.83728037 1 C C7 1 0.33283921 -0.16543854 0.15780525 1 C C8 1 0.83309563 0.36351501 1.05173035 1 C C9 1 0.33393514 0.76363144 0.39744280 1 C C10 1 0.83402876 0.25522175 0.70860270 1 C C11 1 -0.16593366 0.76546905 0.72650180 1

C-13638-5850-17

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.82471000 _cell_length_b 4.82080000 _cell_length_c 4.82669000 _cell_angle_alpha 108.07096000 _cell_angle_beta 60.03701000 _cell_angle_gamma 59.96482000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 55.98780022 _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 0.88946895 -0.07243940 0.49163135 1 C C1 1 0.76305663 -0.10832376 0.28064305 1 C C2 1 0.38754065 0.75461139 0.66955790 1 C C3 1 0.38965687 0.92720671 0.49180296 1 C C4 1 0.88827409 0.75366341 0.66923022 1 C C5 1 0.01589827 0.13870750 0.52693785 1 C C6 1 0.76139775 0.54278984 0.63413231 1 C C7 1 1.01424698 0.78985221 0.88050977 1

C-184042-1275-38

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.51750000 _cell_length_b 4.42035000 _cell_length_c 6.36529000 _cell_angle_alpha 123.53793000 _cell_angle_beta 92.93566000 _cell_angle_gamma 78.78485000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 57.77726276 _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 0.95626415 0.08425209 0.51243384 1 C C1 1 0.32562678 0.08380401 0.86135124 1 C C2 1 0.31911413 0.23327120 0.14994870 1 C C3 1 0.45520852 0.87574642 0.13725308 1 C C4 1 0.54017631 -0.13755459 0.36295833 1 C C5 1 0.79520953 0.20538339 0.79001372 1 C C6 1 -0.23579138 0.45854854 0.29792402 1 C C7 1 0.87575571 0.47002412 0.54500247 1 C C8 1 0.53122438 0.58960703 0.90340798 1 C C9 1 0.37082007 0.66391269 0.70907021 1

C-113094-8253-41

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48792000 _cell_length_b 4.30541000 _cell_length_c 4.30361000 _cell_angle_alpha 99.57663000 _cell_angle_beta 89.99178000 _cell_angle_gamma 73.20336000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 43.45964805 _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 0.59892817 0.06112189 0.21346811 1 C C1 1 1.09886365 0.06114308 0.71346001 1 C C2 1 0.03607843 0.18622163 0.40065843 1 C C3 1 0.28591078 0.68617964 0.65042539 1 C C4 1 0.78630768 0.68620781 0.15045876 1 C C5 1 0.34909558 0.56113136 0.96323591 1 C C6 1 0.53617722 0.18619192 0.90068137 1 C C7 1 -0.15134841 0.56111318 0.46321112 1

C-107727-1562-34

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.82092000 _cell_length_b 4.93939000 _cell_length_c 5.52482000 _cell_angle_alpha 55.94849000 _cell_angle_beta 44.93126000 _cell_angle_gamma 57.91954000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 59.37600744 _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 0.41165185 0.67033457 0.65556644 1 C C1 1 0.73849810 0.34299916 0.65570614 1 C C2 1 -0.10867075 0.72805601 0.88637921 1 C C3 1 0.56463977 0.05408971 0.88667582 1 C C4 1 0.85015254 0.81609201 0.36165351 1 C C5 1 0.02403122 0.10513725 0.13086364 1 C C6 1 1.17699634 0.48867254 0.36187520 1 C C7 1 0.69736083 0.43123196 0.13122915 1

C-13904-4247-12

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47947000 _cell_length_b 3.68538000 _cell_length_c 4.21290000 _cell_angle_alpha 75.18078000 _cell_angle_beta 90.14223000 _cell_angle_gamma 109.52932000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 34.92917657 _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 0.97389490 0.86491529 0.46047752 1 C C1 1 0.85722123 0.62303996 0.83320203 1 C C2 1 0.39546253 0.70777707 0.32957601 1 C C3 1 0.43532982 0.77950337 0.96437930 1 C C4 1 0.65560712 0.22460278 0.75832091 1 C C5 1 0.17445630 0.26293473 0.53564054 1

C-113076-4059-37

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.12230000 _cell_length_b 4.75325000 _cell_length_c 7.66235000 _cell_angle_alpha 114.15736000 _cell_angle_beta 109.16235000 _cell_angle_gamma 105.19851000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 87.02244430 _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 0.32804255 0.88530296 -0.01641425 1 C C1 1 -0.00314359 -0.01630240 0.32133992 1 C C2 1 0.17708403 0.33786352 0.41438252 1 C C3 1 -0.07014197 0.45185525 0.29037132 1 C C4 1 0.91212997 0.28713672 0.77809539 1 C C5 1 0.58678961 0.62795762 0.62109558 1 C C6 1 1.17336490 0.81308331 0.41447403 1 C C7 1 0.59051093 0.93608485 0.62029806 1 C C8 1 0.33175239 0.40951051 -0.01688401 1 C C9 1 0.51000409 0.23902245 1.07586379 1 C C10 1 0.91579019 0.59572006 0.77755892 1 C C11 1 0.57640960 0.77069615 0.10695172 1

C-142813-5062-59

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.46042000 _cell_length_b 8.20802000 _cell_length_c 6.60876000 _cell_angle_alpha 86.00780000 _cell_angle_beta 95.70080000 _cell_angle_gamma 80.64053000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C22 _cell_volume 130.53597679 _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 1.56590847 0.76258540 0.32817290 1 C C1 1 0.05513752 0.57341618 0.56568356 1 C C2 1 0.90631269 0.47185683 0.39509395 1 C C3 1 0.99686570 0.00657639 0.38727390 1 C C4 1 0.13309619 0.63504053 0.88308315 1 C C5 1 0.34029432 0.36265642 0.13538851 1 C C6 1 0.43620331 0.36683030 0.37039931 1 C C7 1 0.54592663 0.73507869 0.80435204 1 C C8 1 0.00853769 0.22829690 0.67192928 1 C C9 1 0.83792975 0.29708843 0.03580098 1 C C10 1 0.47600469 0.22404319 0.53777311 1 C C11 1 0.71154143 0.60344038 0.22075440 1 C C12 1 0.01186729 0.86234462 0.26845764 1 C C13 1 0.20880403 0.56478771 1.10255392 1 C C14 1 0.81235662 0.11811855 0.97608748 1 C C15 1 0.47921445 0.07080536 0.43740600 1 C C16 1 0.43169400 0.89960193 0.91049698 1 C C17 1 0.94018111 0.92623432 0.04231297 1 C C18 1 -0.19442094 0.37664121 0.80643507 1 C C19 1 0.21779119 0.48217989 0.76673526 1 C C20 1 0.26609106 0.09638879 0.84463280 1 C C21 1 0.52711640 0.68721059 0.56004109 1

C-47642-4937-5

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47026000 _cell_length_b 4.32241000 _cell_length_c 7.26942000 _cell_angle_alpha 111.75647000 _cell_angle_beta 92.54571000 _cell_angle_gamma 104.71555000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 68.89084657 _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 0.61362936 0.95377438 0.89083424 1 C C1 1 0.08862156 0.23207943 0.41670025 1 C C2 1 0.01774029 0.55102966 0.38699226 1 C C3 1 1.01843064 0.77745235 0.76768624 1 C C4 1 0.44453773 0.46840715 0.24463794 1 C C5 1 0.59890556 0.90475856 0.08819633 1 C C6 1 0.19017454 0.08047860 0.20349817 1 C C7 1 0.42382220 0.52240979 0.05128310 1 C C8 1 0.81264901 0.39253091 0.73267034 1 C C9 1 0.81600442 0.34486602 0.93068483 1 C C10 1 0.19477834 0.20571298 0.60692611 1 C C11 1 0.06402936 0.83859725 0.57963298 1

C-76012-3178-53

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.53477000 _cell_length_b 2.40003000 _cell_length_c 9.04920000 _cell_angle_alpha 66.51228000 _cell_angle_beta 89.23923000 _cell_angle_gamma 89.91911000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 50.48489886 _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 0.65571123 0.94685819 0.65066509 1 C C1 1 0.65126156 0.09203516 0.22115922 1 C C2 1 0.66682215 0.05590948 0.91063629 1 C C3 1 0.16255481 0.91254584 1.00684863 1 C C4 1 0.15650465 0.23419355 0.12522058 1 C C5 1 0.64475173 0.82994921 0.39635750 1 C C6 1 0.66369847 0.31891625 0.73537586 1 C C7 1 0.64561589 0.20297202 0.48106832 1