Datasets:

albertvillanova

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carbon_24

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C-13647-2599-12

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.42545000 _cell_length_b 5.92808000 _cell_length_c 4.16835000 _cell_angle_alpha 72.02950000 _cell_angle_beta 90.10235000 _cell_angle_gamma 78.33556000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 55.69986081 _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 0.15202638 0.42480634 0.63512659 1 C C1 1 0.17995351 0.37935443 0.00565492 1 C C2 1 0.69529488 0.34671408 0.17441189 1 C C3 1 0.47629177 0.77291442 0.25041436 1 C C4 1 0.38672145 0.95066158 0.92849105 1 C C5 1 0.71323675 0.30095833 0.54458834 1 C C6 1 1.02359970 0.68005366 0.40256620 1 C C7 1 -0.15963894 0.04511546 0.77716884 1

C-189742-1338-1

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48974000 _cell_length_b 3.93841000 _cell_length_c 5.94962000 _cell_angle_alpha 97.65014000 _cell_angle_beta 102.04318000 _cell_angle_gamma 90.01637000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 56.52414323 _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 0.09960127 0.41830725 0.40424797 1 C C1 1 0.76282399 0.18147999 0.73541283 1 C C2 1 -0.00356993 1.11571956 0.20446428 1 C C3 1 0.21707881 0.32568889 0.64446690 1 C C4 1 0.73567766 0.81538660 0.68258083 1 C C5 1 0.28191791 0.67159146 0.77423537 1 C C6 1 0.50152894 0.88060148 0.21407211 1 C C7 1 0.39884253 0.57823187 1.01422819 1 C C8 1 0.89282736 0.33888596 1.00229990 1 C C9 1 0.60546546 0.65727894 0.41589861 1

C-145319-6278-19

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48261000 _cell_length_b 3.79298000 _cell_length_c 5.96382000 _cell_angle_alpha 95.45085000 _cell_angle_beta 102.04129000 _cell_angle_gamma 90.07000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 54.66150622 _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 0.44338574 0.88835878 0.65757785 1 C C1 1 0.11076355 0.23169095 -0.00956164 1 C C2 1 0.87465975 0.89367151 0.52127791 1 C C3 1 0.10854961 0.64291164 -0.01496241 1 C C4 1 0.19858174 -0.03761661 0.16570788 1 C C5 1 -0.23307579 0.95750716 0.30216603 1 C C6 1 0.53457028 0.20769803 0.83890152 1 C C7 1 0.53215491 0.61881723 0.83293765 1

C-184052-2353-10

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43054000 _cell_length_b 4.59483000 _cell_length_c 3.95833000 _cell_angle_alpha 82.97967000 _cell_angle_beta 90.46446000 _cell_angle_gamma 105.11025000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 42.34493605 _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 0.73143388 0.12232404 0.81633181 1 C C1 1 0.17831404 0.01323832 0.70252890 1 C C2 1 0.39906864 0.45720444 0.14749435 1 C C3 1 0.06526677 0.79001654 0.48145402 1 C C4 1 0.84591793 0.34807800 0.03366626 1 C C5 1 0.51201494 0.68053427 0.36854346 1

C-56471-7021-27

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.46312000 _cell_length_b 4.24802000 _cell_length_c 4.91140000 _cell_angle_alpha 99.00086000 _cell_angle_beta 120.09920000 _cell_angle_gamma 89.99943000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 43.72743407 _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 0.42004270 0.29181552 0.99965583 1 C C1 1 0.62757899 0.76417549 0.83839298 1 C C2 1 -0.08641516 0.28925110 0.36334262 1 C C3 1 0.15509881 0.64161885 0.48575093 1 C C4 1 0.75688765 0.12839919 0.83629622 1 C C5 1 0.51941365 0.77781036 0.35001914 1 C C6 1 0.28682381 0.65559506 -0.00229989 1 C C7 1 0.52248394 0.13021213 0.47223636 1

C-72730-1850-49

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.61846000 _cell_length_b 4.21226000 _cell_length_c 6.20817000 _cell_angle_alpha 114.92786000 _cell_angle_beta 107.55364000 _cell_angle_gamma 89.52584000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 58.64140461 _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 0.44445488 0.47083695 0.70412173 1 C C1 1 1.04411294 0.50883276 0.48844940 1 C C2 1 0.28032904 0.66080686 0.19711615 1 C C3 1 0.80100347 0.84730958 0.23257207 1 C C4 1 0.96545777 0.65714981 0.73963162 1 C C5 1 0.20096821 0.80920146 0.44807162 1 C C6 1 0.44441925 0.11390177 0.70223871 1 C C7 1 0.21917549 0.26678766 0.10906752 1 C C8 1 -0.19879062 0.20386758 0.23450402 1 C C9 1 0.02697529 1.05137846 0.82762966 1

C-41318-6901-28

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.46923000 _cell_length_b 5.21330000 _cell_length_c 3.37180000 _cell_angle_alpha 91.58086000 _cell_angle_beta 111.42130000 _cell_angle_gamma 89.96233000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 40.38879581 _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 0.11968331 0.91686608 0.20369143 1 C C1 1 0.70699072 0.79218340 0.37820353 1 C C2 1 0.74942350 0.51855138 0.46093519 1 C C3 1 1.27551698 0.39493721 0.51317507 1 C C4 1 -0.10347193 0.99550467 0.76101058 1 C C5 1 0.31011912 0.12053535 0.58779689 1

C-27857-3804-11

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47083000 _cell_length_b 7.44968000 _cell_length_c 5.87193000 _cell_angle_alpha 95.49632000 _cell_angle_beta 99.18643000 _cell_angle_gamma 102.25655000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C18 _cell_volume 103.31943808 _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 0.96234847 -0.12222949 0.15488638 1 C C1 1 1.08350669 0.54301263 0.91125092 1 C C2 1 0.27647838 0.08362972 0.58514482 1 C C3 1 0.29191175 0.57599509 0.19118550 1 C C4 1 0.37289573 0.31557054 0.58933868 1 C C5 1 0.78158351 0.22662485 0.04581645 1 C C6 1 0.46573797 0.42913177 0.82872666 1 C C7 1 0.83553239 0.34396952 0.44505459 1 C C8 1 0.72929603 0.16723456 0.26778953 1 C C9 1 0.15863065 0.72614653 0.81084525 1 C C10 1 0.44507999 0.78721330 0.23628488 1 C C11 1 0.74576935 0.98162882 0.65740338 1 C C12 1 0.56042914 0.80254056 0.49133699 1 C C13 1 0.84486714 0.52773872 0.33873007 1 C C14 1 0.77614387 0.84928160 0.87883212 1 C C15 1 0.17152579 0.06324641 0.31157808 1 C C16 1 0.01872923 0.69717315 0.54348417 1 C C17 1 0.30799382 0.28051152 0.96891101 1

C-96713-4638-21

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43232000 _cell_length_b 4.00842000 _cell_length_c 4.61905000 _cell_angle_alpha 84.01145000 _cell_angle_beta 75.21147000 _cell_angle_gamma 89.20710000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 43.30137971 _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 0.11279867 0.09227944 0.22371919 1 C C1 1 0.55819681 0.20606436 0.33350101 1 C C2 1 0.89095388 0.53782742 0.66778980 1 C C3 1 0.22470091 0.87347969 -0.00049433 1 C C4 1 0.77975165 0.76113310 0.88905242 1 C C5 1 0.44600807 0.42551229 0.55724761 1

C-102860-4456-7

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.44310000 _cell_length_b 6.43028000 _cell_length_c 4.85929000 _cell_angle_alpha 80.09237000 _cell_angle_beta 59.77996000 _cell_angle_gamma 100.93699000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 61.46097738 _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 0.83630775 0.48107748 0.23708247 1 C C1 1 0.52799107 0.92212293 0.76585850 1 C C2 1 0.48135581 0.87316044 0.28694640 1 C C3 1 0.78716820 0.83203327 -0.03823390 1 C C4 1 0.50362476 0.58640366 0.12316649 1 C C5 1 0.47849306 0.27470291 0.49200374 1 C C6 1 0.83476955 0.88345036 0.43916472 1 C C7 1 0.81121720 0.16854244 0.60581777 1

C-148252-2749-38

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.49455000 _cell_length_b 3.42203000 _cell_length_c 7.20812000 _cell_angle_alpha 118.24685000 _cell_angle_beta 80.00755000 _cell_angle_gamma 111.39794000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 50.46781588 _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 0.96654312 0.79677494 0.94758471 1 C C1 1 0.74314775 0.40428845 1.00229110 1 C C2 1 0.96672428 0.35169712 0.50253746 1 C C3 1 0.15596661 0.33605725 0.10775241 1 C C4 1 0.74344835 0.84977719 0.44733725 1 C C5 1 0.55319110 0.86453178 0.84192543 1 C C6 1 0.15650639 0.57066454 0.34182510 1 C C7 1 0.55316388 0.63038294 0.60790345 1

C-176637-1600-20

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.42702000 _cell_length_b 6.39631000 _cell_length_c 5.45152000 _cell_angle_alpha 126.80161000 _cell_angle_beta 102.53811000 _cell_angle_gamma 79.33945000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 65.98419047 _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 0.38460295 0.25792845 0.09405074 1 C C1 1 0.20638143 0.03034359 0.49897724 1 C C2 1 0.21540579 0.75995201 0.25037130 1 C C3 1 0.44484254 0.96858052 0.92277880 1 C C4 1 0.47055963 0.43284532 0.44590006 1 C C5 1 0.73629256 0.62481721 0.15945477 1 C C6 1 -0.02658765 0.56349777 0.58268544 1 C C7 1 0.71006543 0.16044192 0.63708941 1 C C8 1 0.79570991 0.33531206 -0.01113668 1 C C9 1 -0.03535729 0.83373005 0.83075782 1

C-136235-2385-32

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.56560000 _cell_length_b 4.59325000 _cell_length_c 7.01612000 _cell_angle_alpha 96.10414000 _cell_angle_beta 78.15719000 _cell_angle_gamma 55.54486000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 64.14024814 _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 0.51700616 0.49428587 0.65015210 1 C C1 1 -0.28501716 0.38917740 0.43964542 1 C C2 1 1.08437338 0.87015624 0.77334537 1 C C3 1 0.14799167 1.01345917 0.31641228 1 C C4 1 0.36748621 0.47286673 -0.01132383 1 C C5 1 0.98620054 0.85447714 -0.01144068 1 C C6 1 0.86503320 0.41055950 1.10084698 1 C C7 1 0.71266929 0.24177078 0.77328296 1 C C8 1 0.24752058 0.02889118 0.10086036 1 C C9 1 0.51999163 0.64175129 0.31645223 1

C-126171-2991-28

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.82362000 _cell_length_b 3.63971000 _cell_length_c 4.81719000 _cell_angle_alpha 112.26952000 _cell_angle_beta 104.14726000 _cell_angle_gamma 90.95030000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 44.09462013 _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 -0.09218342 0.78565333 0.58599802 1 C C1 1 0.90772736 0.99907676 0.39494600 1 C C2 1 0.90559525 0.34554008 0.08636458 1 C C3 1 0.90725669 0.38061199 0.39486983 1 C C4 1 -0.09487542 0.72707531 0.08628840 1 C C5 1 0.90503536 -0.05950127 0.89523638 1

C-145321-8105-43

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.42864000 _cell_length_b 3.44602000 _cell_length_c 7.33616000 _cell_angle_alpha 95.30919000 _cell_angle_beta 84.28271000 _cell_angle_gamma 77.84093000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 59.31339495 _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 0.57495393 0.25716998 0.83069827 1 C C1 1 0.07427533 0.34183684 0.74720775 1 C C2 1 1.07439592 0.50867843 0.58098568 1 C C3 1 0.57499136 -0.24302270 0.33057731 1 C C4 1 0.07438452 0.84146360 0.24704987 1 C C5 1 0.07459149 1.00830006 0.08085632 1 C C6 1 0.57478624 0.59045837 0.49686654 1 C C7 1 0.57490211 1.09025370 0.99685596 1

C-41284-7510-23

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.99178000 _cell_length_b 4.20734000 _cell_length_c 4.20820000 _cell_angle_alpha 60.01213000 _cell_angle_beta 77.27948000 _cell_angle_gamma 101.71899000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 41.56526154 _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 0.66204172 0.32816641 0.30732868 1 C C1 1 0.65308987 0.99178953 0.31045509 1 C C2 1 0.65336458 0.65855168 -0.02301735 1 C C3 1 0.66193820 0.99483095 0.97408522 1 C C4 1 0.66234281 0.66161072 0.64057406 1 C C5 1 0.65337653 0.32527473 0.64365960 1

C-92146-6335-44

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.85949000 _cell_length_b 4.85306000 _cell_length_c 5.97409000 _cell_angle_alpha 66.15794000 _cell_angle_beta 84.57020000 _cell_angle_gamma 71.37640000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 71.80185841 _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 0.52931777 0.10182377 0.73445276 1 C C1 1 0.53318881 0.65747283 0.13861826 1 C C2 1 0.52791253 0.45559166 0.02569885 1 C C3 1 0.52519834 0.58366435 0.77079672 1 C C4 1 0.52716272 0.41696126 0.62254855 1 C C5 1 0.52496284 0.63005391 0.37992029 1 C C6 1 0.52391988 0.89964048 0.62195674 1 C C7 1 0.53134822 0.97384721 0.98954593 1 C C8 1 0.52892331 0.14081103 0.13761237 1 C C9 1 0.53032037 0.92822322 0.38046861 1

C-53838-1497-28

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43211000 _cell_length_b 3.96577000 _cell_length_c 4.67217000 _cell_angle_alpha 95.76962000 _cell_angle_beta 74.25028000 _cell_angle_gamma 89.55762000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 43.12354237 _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 0.70489682 0.25740835 0.63350434 1 C C1 1 0.48349484 0.81137108 0.07679455 1 C C2 1 0.15074081 0.14330831 0.74269176 1 C C3 1 0.81743826 0.47589326 0.40861941 1 C C4 1 0.37204035 0.58857896 0.29882655 1 C C5 1 0.03800052 0.92433624 -0.03283301 1

C-142759-6873-13

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.30335000 _cell_length_b 4.83513000 _cell_length_c 5.23844000 _cell_angle_alpha 142.17595000 _cell_angle_beta 85.23279000 _cell_angle_gamma 102.27294000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 49.63188927 _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 0.26131332 0.12284829 1.05662632 1 C C1 1 0.57563009 0.98160938 0.74255745 1 C C2 1 0.78953431 0.36053556 -0.16312544 1 C C3 1 0.67627028 0.38204591 0.60095486 1 C C4 1 0.11488998 0.68609177 0.16244213 1 C C5 1 0.35091470 0.05638831 0.27538053 1 C C6 1 0.89774584 0.75923032 0.69326143 1 C C7 1 0.21178837 0.61819155 0.37907862 1

C-102918-9583-27

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.28037000 _cell_length_b 4.97591000 _cell_length_c 5.65443000 _cell_angle_alpha 102.83900000 _cell_angle_beta 106.65965000 _cell_angle_gamma 111.53165000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 76.49860030 _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 0.87048157 0.79238917 0.36015236 1 C C1 1 0.84368547 0.30381023 0.35327530 1 C C2 1 0.64986744 0.31374768 0.58150158 1 C C3 1 0.15464681 0.61959252 0.35969528 1 C C4 1 0.66708277 0.79365369 0.57709191 1 C C5 1 0.24851116 0.29475559 -0.02419839 1 C C6 1 0.91532602 0.14829937 0.69550192 1 C C7 1 0.22333735 0.79435143 0.97559741 1 C C8 1 0.12016741 0.14660040 0.47686199 1 C C9 1 0.36482903 0.61612265 0.13373257 1 C C10 1 0.43924996 0.13028614 0.08975035 1 C C11 1 0.83818991 0.63962713 0.74268522 1

C-157693-2980-21

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.13330000 _cell_length_b 3.16513000 _cell_length_c 6.35358000 _cell_angle_alpha 76.90754000 _cell_angle_beta 102.95232000 _cell_angle_gamma 134.61570000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 43.49432530 _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 0.34111957 0.48963407 -0.04595196 1 C C1 1 0.23033787 0.60073706 0.73175969 1 C C2 1 0.89754731 -0.06650466 0.06531532 1 C C3 1 0.00734359 0.82311076 0.28760050 1 C C4 1 0.56449723 0.26609828 0.39801438 1 C C5 1 0.67382333 1.15693859 0.62039146 1

C-148223-6845-16

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47438000 _cell_length_b 4.28146000 _cell_length_c 4.80323000 _cell_angle_alpha 116.44905000 _cell_angle_beta 104.90355000 _cell_angle_gamma 90.01066000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 43.63764500 _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 1.19985847 0.05600562 0.93431985 1 C C1 1 0.63640452 0.15961647 0.80823037 1 C C2 1 -0.05025466 0.47233367 0.43441769 1 C C3 1 0.38599408 0.24266168 0.30818690 1 C C4 1 0.70003739 0.55608493 -0.06550454 1 C C5 1 0.13647405 0.65956523 0.80827888 1 C C6 1 0.44989493 -0.02758340 0.43442918 1 C C7 1 0.88625683 0.74273470 0.30834986 1

C-90841-9811-47

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43120000 _cell_length_b 4.20145000 _cell_length_c 6.47912000 _cell_angle_alpha 116.18552000 _cell_angle_beta 103.72076000 _cell_angle_gamma 90.21725000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 57.24615946 _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 0.47315164 0.14574114 0.33490140 1 C C1 1 0.47406614 0.47900771 0.33531138 1 C C2 1 0.63881532 0.76393677 0.83122192 1 C C3 1 0.97319335 0.64579978 0.33499324 1 C C4 1 0.63960061 0.09705696 0.83141778 1 C C5 1 1.13960380 0.59707831 0.83143867 1 C C6 1 -0.02605611 0.97892046 0.33517681 1 C C7 1 0.13879824 0.26391436 0.83119252 1

C-170352-5915-35

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.43865000 _cell_length_b 4.39091000 _cell_length_c 6.39189000 _cell_angle_alpha 112.88478000 _cell_angle_beta 115.50968000 _cell_angle_gamma 67.68542000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C14 _cell_volume 77.58786638 _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 0.31149266 0.68384547 0.06925257 1 C C1 1 0.96211406 0.49583470 0.85332390 1 C C2 1 0.75362829 0.39993706 0.13394105 1 C C3 1 0.13624931 0.30901661 0.63930109 1 C C4 1 0.16849707 0.58326339 0.56705080 1 C C5 1 0.57879491 1.04924182 0.71573387 1 C C6 1 0.90143413 0.21784939 0.92006611 1 C C7 1 0.34403230 -0.04218773 0.99657174 1 C C8 1 0.57555063 0.20683286 0.21933659 1 C C9 1 0.90453822 0.06004576 0.41678870 1 C C10 1 0.27220276 0.79063838 0.31728074 1 C C11 1 0.72635239 -0.13326129 0.50208470 1 C C12 1 0.20718488 0.47632657 0.31880295 1 C C13 1 0.51856799 0.77100060 0.78275129 1

C-90835-6350-37

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.33826000 _cell_length_b 3.33559000 _cell_length_c 8.36710000 _cell_angle_alpha 78.05768000 _cell_angle_beta 58.29054000 _cell_angle_gamma 78.30151000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 77.04887301 _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 0.32435059 0.77805189 0.18665642 1 C C1 1 0.90279298 0.68097366 0.54380751 1 C C2 1 0.51783188 0.80365704 0.71675874 1 C C3 1 0.61855406 0.21934297 0.37340347 1 C C4 1 0.68717899 0.41381965 0.18700287 1 C C5 1 0.80285221 1.26992615 0.88750388 1 C C6 1 -0.05489144 0.89602466 0.37329190 1 C C7 1 0.18484950 0.13817005 0.71683650 1 C C8 1 0.73426438 0.07679106 0.07410620 1 C C9 1 1.09768183 0.71329591 0.07426768 1 C C10 1 0.23477391 0.34777395 0.54389982 1 C C11 1 0.47702721 0.59369849 0.88769391 1

C-130522-136-14

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43066000 _cell_length_b 3.09768000 _cell_length_c 6.41656000 _cell_angle_alpha 113.62964000 _cell_angle_beta 100.91036000 _cell_angle_gamma 90.26714000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 43.28758087 _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 0.30084198 0.16241081 0.39133082 1 C C1 1 0.63361936 0.16057627 0.05743113 1 C C2 1 0.52393844 0.16304433 0.83608362 1 C C3 1 0.85770874 1.16548626 0.50343323 1 C C4 1 -0.03242557 1.16304196 0.72479903 1 C C5 1 0.19050746 0.16374006 0.16968377 1

C-145313-1627-21

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48267000 _cell_length_b 3.79431000 _cell_length_c 5.95638000 _cell_angle_alpha 84.14238000 _cell_angle_beta 102.04445000 _cell_angle_gamma 89.98349000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 54.57407186 _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 0.13831162 0.83474929 0.67877151 1 C C1 1 0.47349871 0.59291094 0.35093800 1 C C2 1 1.04693989 0.15633850 0.49724977 1 C C3 1 0.05004556 0.56721080 0.50351353 1 C C4 1 0.81476184 -0.09144969 1.03352085 1 C C5 1 0.47062306 0.18199840 0.34520017 1 C C6 1 0.70707878 0.83972125 0.81519707 1 C C7 1 0.38318145 0.91418930 0.17007361 1

C-170362-9529-46

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.45660000 _cell_length_b 4.38979000 _cell_length_c 9.44867000 _cell_angle_alpha 109.06533000 _cell_angle_beta 90.00540000 _cell_angle_gamma 90.00460000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C14 _cell_volume 96.30483903 _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 0.32085098 0.27642762 0.81597237 1 C C1 1 0.32030823 0.49648534 0.23232344 1 C C2 1 0.82049397 0.65559976 0.30301411 1 C C3 1 0.32053725 0.14204442 0.37549111 1 C C4 1 0.31986746 0.20126868 0.13516432 1 C C5 1 0.81960977 0.70984666 -0.00062247 1 C C6 1 0.32082028 0.16228593 0.53347058 1 C C7 1 0.82092789 0.02498042 0.58046093 1 C C8 1 0.82112727 0.65863175 0.48154730 1 C C9 1 -0.18027686 0.01463738 0.12514911 1 C C10 1 0.82105685 1.15795186 0.74779015 1 C C11 1 0.82035409 -0.00862482 0.29651249 1 C C12 1 0.32110689 0.47441497 0.49242224 1 C C13 1 0.31980224 0.56787354 -0.05686958 1

C-73655-1582-51

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.49877000 _cell_length_b 4.26075000 _cell_length_c 4.84279000 _cell_angle_alpha 68.43548000 _cell_angle_beta 89.83379000 _cell_angle_gamma 90.00985000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 47.95023074 _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 0.14024757 0.54453611 0.93797751 1 C C1 1 0.64019187 0.36031708 0.91173899 1 C C2 1 0.13969960 0.92654387 0.85792438 1 C C3 1 0.13885736 0.88044319 0.19800499 1 C C4 1 0.64011081 0.13139417 0.73230419 1 C C5 1 0.63900487 0.29409163 0.40336272 1 C C6 1 0.63881442 0.06397507 0.22505515 1 C C7 1 1.13942679 0.49875359 0.27758206 1

C-13651-5621-22

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.42051000 _cell_length_b 2.69479000 _cell_length_c 12.85457000 _cell_angle_alpha 80.01927000 _cell_angle_beta 84.07325000 _cell_angle_gamma 85.66949000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 81.99483264 _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 0.48451417 0.49719273 0.87459580 1 C C1 1 0.89703104 0.50438544 0.03830586 1 C C2 1 0.20794251 1.23136535 0.42594915 1 C C3 1 0.78672364 0.40586577 0.25902098 1 C C4 1 0.36959750 0.49619527 0.09321125 1 C C5 1 1.15246647 0.11783181 0.54177608 1 C C6 1 -0.04366552 0.50253876 0.92900694 1 C C7 1 0.73185037 0.29562970 0.37094572 1 C C8 1 0.12922062 0.57688285 0.59360940 1 C C9 1 1.07132103 0.50950893 0.70961566 1 C C10 1 0.54410762 0.49990271 0.76398973 1 C C11 1 0.31232017 0.44561368 0.20382581 1

C-107740-6840-4

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.29358000 _cell_length_b 3.30370000 _cell_length_c 4.82305000 _cell_angle_alpha 102.27441000 _cell_angle_beta 77.71604000 _cell_angle_gamma 100.21966000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 49.62333460 _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 1.02320860 0.85071792 0.85138499 1 C C1 1 0.48555806 0.07762619 0.31079256 1 C C2 1 0.38679067 0.21466124 -0.14851803 1 C C3 1 0.60109458 0.30757747 0.56622785 1 C C4 1 0.15952852 0.74934580 0.31063989 1 C C5 1 0.92739398 0.63574985 0.56640481 1 C C6 1 0.70804172 0.16604748 0.02492086 1 C C7 1 1.07122598 0.52973206 1.02484236 1

C-193954-5904-28

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48152000 _cell_length_b 3.68736000 _cell_length_c 4.22167000 _cell_angle_alpha 74.99571000 _cell_angle_beta 90.03813000 _cell_angle_gamma 109.60362000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 34.99152838 _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 0.06196423 0.96509205 0.81762214 1 C C1 1 0.86545216 0.56823571 0.74139546 1 C C2 1 0.28686298 0.41119816 0.61095497 1 C C3 1 0.31878391 0.47821707 0.24626831 1 C C4 1 0.54146921 0.92426992 0.03975720 1 C C5 1 0.74040602 0.32129660 0.11575682 1

C-9624-7158-14

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48907000 _cell_length_b 4.72223000 _cell_length_c 6.15949000 _cell_angle_alpha 101.06189000 _cell_angle_beta 99.02764000 _cell_angle_gamma 97.39307000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 69.22513630 _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 0.90744220 0.95277391 0.83639377 1 C C1 1 0.72879765 0.51001618 0.58472055 1 C C2 1 0.31698377 0.93072975 0.44631980 1 C C3 1 0.29244489 0.51179426 0.72258372 1 C C4 1 0.83275099 0.86597084 0.57281551 1 C C5 1 0.11136782 0.69012733 0.23251160 1 C C6 1 0.52468615 0.26940874 0.37242362 1 C C7 1 0.40520337 0.80521581 0.88535890 1 C C8 1 0.93422294 0.24549096 0.98181207 1 C C9 1 0.00870488 0.33292262 0.24561441 1 C C10 1 0.54692522 0.68745005 0.09417523 1 C C11 1 0.43570543 0.39365325 -0.06825868 1

C-141063-6212-12

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.42564000 _cell_length_b 4.21781000 _cell_length_c 4.21874000 _cell_angle_alpha 90.19365000 _cell_angle_beta 89.96940000 _cell_angle_gamma 90.00693000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 43.16120619 _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 0.20533826 0.48659977 -0.09301456 1 C C1 1 0.70547376 0.92405993 0.47169626 1 C C2 1 0.20534728 0.83491110 -0.03206745 1 C C3 1 0.70533761 0.33064492 0.88034220 1 C C4 1 0.70545678 0.98281483 0.81942668 1 C C5 1 1.20553522 -0.10384445 0.31557417 1

C-113039-2678-55

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47285000 _cell_length_b 5.23777000 _cell_length_c 4.09268000 _cell_angle_alpha 109.99216000 _cell_angle_beta 89.96159000 _cell_angle_gamma 90.15140000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 49.81474346 _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 1.05020387 0.32514954 0.84017917 1 C C1 1 0.55020856 0.27128719 0.63220098 1 C C2 1 0.05090012 0.90396195 0.18575497 1 C C3 1 1.05010869 0.40716695 0.18487099 1 C C4 1 0.55073689 0.77255273 0.63441007 1 C C5 1 0.55018675 0.45915314 0.39271031 1 C C6 1 0.05088449 0.82470686 0.84166526 1 C C7 1 0.55092063 0.95771386 0.39338125 1

C-145340-6787-12

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48383000 _cell_length_b 4.08691000 _cell_length_c 4.67576000 _cell_angle_alpha 83.26345000 _cell_angle_beta 74.65500000 _cell_angle_gamma 89.97152000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 45.43327203 _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 0.29035742 0.35760208 0.85351251 1 C C1 1 1.06089760 0.07050054 0.31064175 1 C C2 1 0.94822113 0.76454904 0.54185735 1 C C3 1 0.55979305 0.29564545 0.31242948 1 C C4 1 0.44955109 0.53777365 0.53912589 1 C C5 1 -0.22375466 0.83125750 0.88385776 1 C C6 1 0.23222427 1.00166029 0.96990201 1 C C7 1 0.71775969 0.47575424 0.99783184 1

C-172959-2703-31

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.50171000 _cell_length_b 4.20334000 _cell_length_c 4.85662000 _cell_angle_alpha 60.81667000 _cell_angle_beta 77.21489000 _cell_angle_gamma 79.26955000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 60.60494968 _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 0.71792392 0.50370931 0.10539648 1 C C1 1 0.62341354 0.10310438 0.64181887 1 C C2 1 0.34329266 0.60464166 0.71840134 1 C C3 1 0.00879934 0.35604188 0.89366813 1 C C4 1 0.40083915 0.88510110 0.35103705 1 C C5 1 0.52980706 0.18848996 0.36210478 1 C C6 1 0.43255225 0.78873255 0.89836363 1 C C7 1 0.80895986 0.68736116 0.28537901 1 C C8 1 0.75196969 0.40675080 0.65273919 1 C C9 1 0.14317223 0.93640611 0.11006572 1

C-40136-8907-23

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48365000 _cell_length_b 4.27143000 _cell_length_c 7.83052000 _cell_angle_alpha 74.19955000 _cell_angle_beta 99.13580000 _cell_angle_gamma 89.99031000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C14 _cell_volume 78.83675667 _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 0.10026294 0.51137431 0.35730150 1 C C1 1 0.95673496 0.32796335 0.07130364 1 C C2 1 0.19630726 0.28025689 0.54555350 1 C C3 1 0.46299129 0.81752636 1.08420613 1 C C4 1 0.42271677 0.52806507 1.00326170 1 C C5 1 0.82802235 0.11803493 0.81578310 1 C C6 1 0.78567885 0.83550224 0.73025589 1 C C7 1 0.69409690 1.06570300 0.54128587 1 C C8 1 -0.43208387 0.71388550 0.29524010 1 C C9 1 -0.07073987 0.01799455 0.01546469 1 C C10 1 1.31541990 0.63328001 0.79150146 1 C C11 1 0.59558570 1.03052986 0.34834890 1 C C12 1 0.28974877 0.31614742 0.73845374 1 C C13 1 0.05555456 0.22882173 0.27091368 1

C-73641-9983-38

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.45351000 _cell_length_b 4.18449000 _cell_length_c 6.15378000 _cell_angle_alpha 103.94623000 _cell_angle_beta 126.39538000 _cell_angle_gamma 90.05064000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 48.51184442 _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 0.18944733 0.18646927 0.32283564 1 C C1 1 0.87052027 0.72265462 0.44307925 1 C C2 1 0.46070797 0.92613806 0.50341827 1 C C3 1 0.06073597 0.47535020 0.90442063 1 C C4 1 0.77994075 0.39007075 0.38326787 1 C C5 1 0.58586066 0.63677088 0.92161178 1 C C6 1 0.67346029 0.00281489 0.97975072 1 C C7 1 0.97466067 0.10920034 0.84633153 1

C-41284-7510-37

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.51820000 _cell_length_b 3.51679000 _cell_length_c 3.31760000 _cell_angle_alpha 90.00273000 _cell_angle_beta 90.00347000 _cell_angle_gamma 59.95491000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 35.53236456 _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 0.25285355 -0.01298909 0.62305949 1 C C1 1 0.71575735 1.06024346 0.12294238 1 C C2 1 0.25227739 0.29169945 0.95723333 1 C C3 1 0.94813040 0.29198210 0.28925655 1 C C4 1 0.02112317 0.75508608 0.78926368 1 C C5 1 0.71646923 0.75534609 0.45726228 1

C-126149-3704-44

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48747000 _cell_length_b 2.48665000 _cell_length_c 6.57995000 _cell_angle_alpha 79.08789000 _cell_angle_beta 55.42894000 _cell_angle_gamma 89.96476000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 32.61905730 _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 0.13889320 0.27249217 0.74529781 1 C C1 1 1.13889320 0.60582550 0.07863114 1 C C2 1 0.88880103 0.68911036 0.91196266 1 C C3 1 0.88880103 0.35577703 0.57862932 1 C C4 1 0.88880103 0.02244370 0.24529599 1 C C5 1 0.13889320 0.93915884 0.41196448 1

C-47656-5931-22

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48483000 _cell_length_b 4.08660000 _cell_length_c 4.67943000 _cell_angle_alpha 83.34464000 _cell_angle_beta 105.38382000 _cell_angle_gamma 89.98440000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 45.48216408 _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 0.17509958 0.01035968 0.37076595 1 C C1 1 0.90106370 0.94782416 0.82908491 1 C C2 1 0.52031286 0.41642553 0.05920938 1 C C3 1 0.23091034 0.65459708 0.48518462 1 C C4 1 0.74659393 0.12836947 0.51555644 1 C C5 1 0.01937843 0.18958204 0.05721846 1 C C6 1 0.39986040 0.72230400 0.82646229 1 C C7 1 0.68943307 0.48388454 0.39994124 1

C-56481-8896-13

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.33278000 _cell_length_b 3.31793000 _cell_length_c 4.68405000 _cell_angle_alpha 89.86400000 _cell_angle_beta 69.08666000 _cell_angle_gamma 89.93620000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 48.38352035 _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 1.00786861 0.77136838 0.97969534 1 C C1 1 0.69573984 0.02247441 0.49637447 1 C C2 1 1.03758495 0.39069465 0.80755701 1 C C3 1 0.51863212 0.28765978 0.31033782 1 C C4 1 0.83752315 0.64179995 0.32301028 1 C C5 1 0.05601182 0.34806638 0.47710878 1 C C6 1 0.38101644 0.06343918 0.82646565 1 C C7 1 0.67526677 0.12334997 -0.00629374 1

C-170374-5689-15

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.25475000 _cell_length_b 3.28181000 _cell_length_c 4.23830000 _cell_angle_alpha 55.98079000 _cell_angle_beta 95.11271000 _cell_angle_gamma 80.89100000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 36.16610369 _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 0.98107881 0.45651616 0.32828283 1 C C1 1 0.55497288 0.54589289 0.09062487 1 C C2 1 -0.07389331 0.34192764 0.70983048 1 C C3 1 0.19392775 0.90666557 0.09109635 1 C C4 1 0.60994500 0.66048140 0.70907722 1 C C5 1 0.34212395 0.09574347 0.32781135 1

C-141063-6212-47

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48114000 _cell_length_b 3.68930000 _cell_length_c 4.21852000 _cell_angle_alpha 75.21768000 _cell_angle_beta 90.02506000 _cell_angle_gamma 70.34594000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 35.00353730 _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 -0.03372844 0.10334085 0.76018467 1 C C1 1 0.93403539 0.17424718 0.39489289 1 C C2 1 0.19068828 0.65781898 0.96647905 1 C C3 1 0.38784898 0.26015798 0.89108459 1 C C4 1 0.70977204 0.61963919 0.18839676 1 C C5 1 0.51226135 1.01737343 0.26403064 1

C-152607-7999-50

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.51548000 _cell_length_b 5.69712000 _cell_length_c 4.84377000 _cell_angle_alpha 120.33624000 _cell_angle_beta 101.75321000 _cell_angle_gamma 86.12324000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 58.60410481 _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 0.20016902 0.60197358 0.39824478 1 C C1 1 0.66984699 0.41482844 0.30007544 1 C C2 1 0.78309921 0.28380941 0.52007507 1 C C3 1 0.23927301 0.81071905 0.28235889 1 C C4 1 0.50533967 0.22690894 0.93296619 1 C C5 1 0.97977264 0.05080898 0.79380425 1 C C6 1 0.25602626 0.67674677 0.93468212 1 C C7 1 -0.20932642 -0.01399101 0.43529114 1 C C8 1 0.36225105 0.38472431 0.74549452 1 C C9 1 0.15506527 0.78454051 0.74765750 1

C-9594-832-38

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.31847000 _cell_length_b 3.51964000 _cell_length_c 6.09058000 _cell_angle_alpha 89.99896000 _cell_angle_beta 90.00434000 _cell_angle_gamma 89.98284000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 71.13687317 _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 0.20706459 0.66681757 0.27514785 1 C C1 1 0.53925204 0.81854387 0.42679787 1 C C2 1 0.70728703 0.97137003 0.04320363 1 C C3 1 1.20713299 0.16688051 0.77515497 1 C C4 1 0.37311363 0.16705071 0.54314934 1 C C5 1 0.03941611 0.81869677 0.89036356 1 C C6 1 0.70722926 0.47132801 0.54320198 1 C C7 1 0.03933726 0.31862346 0.39036593 1 C C8 1 0.37317273 0.66708827 0.04314425 1 C C9 1 0.53934784 0.31859833 0.92679216 1 C C10 1 0.87302248 0.47132000 0.77526808 1 C C11 1 0.87294762 -0.02873874 0.27528067 1

C-40116-9251-34

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48834000 _cell_length_b 6.50765000 _cell_length_c 4.75979000 _cell_angle_alpha 68.53768000 _cell_angle_beta 58.44432000 _cell_angle_gamma 78.96681000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 61.12499951 _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 0.54693348 0.97481603 0.03871521 1 C C1 1 0.34674970 0.66323877 -0.10434881 1 C C2 1 0.36282769 0.28239407 0.56837734 1 C C3 1 0.73089094 0.28267378 0.19994933 1 C C4 1 0.72736455 0.18913635 0.75007076 1 C C5 1 0.36627732 0.18959130 0.11139138 1 C C6 1 0.74902852 0.66325282 0.49345656 1 C C7 1 1.04693452 0.84171984 0.10560616 1 C C8 1 0.73724360 0.53966921 0.06654028 1 C C9 1 0.35845558 0.53953094 0.44607920 1

C-76036-7014-27

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.50517000 _cell_length_b 3.77029000 _cell_length_c 6.33331000 _cell_angle_alpha 126.53317000 _cell_angle_beta 90.01287000 _cell_angle_gamma 89.98493000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 48.06569806 _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 0.37448350 0.76946086 0.63297873 1 C C1 1 0.37444973 0.55608515 0.90769184 1 C C2 1 0.37447737 0.15741975 0.63328473 1 C C3 1 0.87447549 0.59573628 0.26549103 1 C C4 1 0.37446676 0.42338777 0.09322971 1 C C5 1 -0.12553226 0.50348145 0.47341134 1 C C6 1 0.37453194 0.92130144 0.90813937 1 C C7 1 0.87441047 0.10348721 0.47333797 1

C-107766-482-1

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.75054000 _cell_length_b 4.69416000 _cell_length_c 3.45626000 _cell_angle_alpha 47.31782000 _cell_angle_beta 53.85281000 _cell_angle_gamma 51.31439000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 51.24468147 _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 0.07572906 0.11730477 0.04517183 1 C C1 1 0.04879551 0.61090329 0.06810515 1 C C2 1 0.55497812 0.51857652 0.84942090 1 C C3 1 0.73178437 0.37213064 0.19426187 1 C C4 1 0.72139799 0.71488159 0.20434984 1 C C5 1 0.23803599 0.27954166 0.97547690 1 C C6 1 0.21082083 0.77363763 0.99770916 1 C C7 1 0.56549573 0.17551590 0.83952146 1

C-148232-7880-45

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.57760000 _cell_length_b 3.40492000 _cell_length_c 4.58267000 _cell_angle_alpha 89.06558000 _cell_angle_beta 137.04778000 _cell_angle_gamma 89.42007000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 48.63763790 _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 0.83990068 0.42840492 0.29384156 1 C C1 1 0.79912999 0.62056723 0.96838961 1 C C2 1 0.39978945 0.26099206 0.06786097 1 C C3 1 0.50139414 0.90828100 0.66965992 1 C C4 1 0.91242607 0.76068052 0.55636836 1 C C5 1 0.47820094 0.91569025 0.32733476 1 C C6 1 0.17481863 0.09559521 0.62838454 1 C C7 1 0.14102720 0.60667561 -0.00943082 1

C-41304-5896-40

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.45253000 _cell_length_b 4.58665000 _cell_length_c 5.35841000 _cell_angle_alpha 95.55953000 _cell_angle_beta 90.13933000 _cell_angle_gamma 74.68106000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 57.84428765 _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 0.49309026 0.18293624 0.80220704 1 C C1 1 0.27901137 0.60943755 0.16757163 1 C C2 1 -0.05187190 0.27332192 0.65179963 1 C C3 1 0.69696745 0.77453897 0.08281897 1 C C4 1 0.43650711 0.29794421 0.07286172 1 C C5 1 0.05560537 0.05370424 0.41560947 1 C C6 1 0.23131821 0.70234272 0.45065341 1 C C7 1 0.66062593 0.84388027 0.82347769 1 C C8 1 0.54697485 0.07061029 0.24897595 1 C C9 1 0.77596135 0.61687920 0.59714151 1

C-92126-8113-1

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.46180000 _cell_length_b 5.69782000 _cell_length_c 6.36427000 _cell_angle_alpha 115.94947000 _cell_angle_beta 92.94537000 _cell_angle_gamma 91.20621000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C14 _cell_volume 80.07036472 _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 0.58606423 0.62720932 0.74808603 1 C C1 1 0.68074812 0.17519704 0.46466407 1 C C2 1 0.65736424 0.07903097 0.97592794 1 C C3 1 0.81696171 0.38506247 0.39191337 1 C C4 1 0.11919132 0.87780743 0.58192846 1 C C5 1 1.19423904 0.49793914 1.10053158 1 C C6 1 0.15487249 0.33052546 0.84212598 1 C C7 1 0.64016196 0.36055719 0.72716276 1 C C8 1 0.15444360 0.78817400 0.13996598 1 C C9 1 0.63623839 0.82956062 1.01323137 1 C C10 1 1.13905093 0.07070374 0.83071747 1 C C11 1 0.03882584 0.63085327 0.59860886 1 C C12 1 0.16214042 -0.01133375 0.40507442 1 C C13 1 0.71348072 0.37872230 0.16659962 1

C-170376-6835-20

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.46014000 _cell_length_b 3.39560000 _cell_length_c 6.00358000 _cell_angle_alpha 71.12567000 _cell_angle_beta 101.89612000 _cell_angle_gamma 68.86761000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 41.19778003 _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 1.03427289 -0.13936657 0.58710562 1 C C1 1 0.27832880 0.64689871 0.86286740 1 C C2 1 0.50437613 0.79255164 0.45981382 1 C C3 1 0.13576694 0.33255282 0.26546323 1 C C4 1 0.66546682 0.40168562 0.39229339 1 C C5 1 -0.10793817 0.54450119 -0.01042616 1

C-102875-8418-54

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47123000 _cell_length_b 4.94533000 _cell_length_c 5.97806000 _cell_angle_alpha 106.59284000 _cell_angle_beta 97.17797000 _cell_angle_gamma 94.48956000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 68.96643739 _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 0.61637417 0.35428460 0.68120373 1 C C1 1 0.67624379 0.95230025 0.31419819 1 C C2 1 0.76246638 0.81135642 0.51382008 1 C C3 1 0.06757482 0.84799144 -0.01044155 1 C C4 1 0.54274428 0.17941124 0.83846538 1 C C5 1 0.12923061 0.44370906 0.62137924 1 C C6 1 0.98250784 -0.01197084 0.78993704 1 C C7 1 0.14466478 0.38644264 0.22204404 1 C C8 1 0.16199481 0.08372967 0.24193715 1 C C9 1 0.58170409 0.71740968 0.06210271 1 C C10 1 0.60004875 0.41453315 0.08142457 1 C C11 1 0.20289429 0.62051088 0.46543362 1

C-72736-7953-20

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43813000 _cell_length_b 5.73258000 _cell_length_c 4.84916000 _cell_angle_alpha 75.64617000 _cell_angle_beta 82.80088000 _cell_angle_gamma 97.04838000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 64.30312941 _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 0.30333093 -0.04348412 0.73462073 1 C C1 1 0.68724457 0.60213156 1.02782519 1 C C2 1 1.13900661 0.50594225 0.14218529 1 C C3 1 0.07364486 0.30889968 0.41009066 1 C C4 1 0.63907330 0.06298465 0.15464823 1 C C5 1 0.75094109 0.79858803 0.76006955 1 C C6 1 0.52188554 1.15054167 0.43555493 1 C C7 1 0.14759930 0.50224127 0.56190908 1 C C8 1 0.67533186 0.60646866 0.60690293 1 C C9 1 0.18741564 0.04378956 1.01556681 1

C-107774-3668-53

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.95585000 _cell_length_b 4.20305000 _cell_length_c 7.47707000 _cell_angle_alpha 104.50948000 _cell_angle_beta 40.38288000 _cell_angle_gamma 108.50961000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 57.06498475 _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 0.83668632 0.07050445 0.94170206 1 C C1 1 0.33601325 0.57042698 0.69170434 1 C C2 1 0.33417467 0.90316835 0.19173244 1 C C3 1 0.33587070 0.57042460 0.19177267 1 C C4 1 0.33431535 0.90315289 0.69164738 1 C C5 1 0.83663963 1.07054080 0.44173292 1 C C6 1 0.83520397 0.40334063 0.94172763 1 C C7 1 0.83512761 0.40331179 0.44176956 1

C-13935-8914-19

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.59905000 _cell_length_b 4.84137000 _cell_length_c 5.61904000 _cell_angle_alpha 95.17664000 _cell_angle_beta 99.36840000 _cell_angle_gamma 113.06273000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C14 _cell_volume 87.59320948 _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 0.24845060 0.25091336 0.76004264 1 C C1 1 0.97970436 0.31373852 0.93005338 1 C C2 1 0.86568002 0.77448427 0.89388439 1 C C3 1 0.23736620 0.93989154 0.78974884 1 C C4 1 0.38955491 0.71870398 0.39892023 1 C C5 1 0.38825580 0.40829490 0.38171884 1 C C6 1 0.82846972 0.91098294 0.38900443 1 C C7 1 0.65000121 0.98262623 0.92953933 1 C C8 1 0.70532178 0.44844961 0.78612793 1 C C9 1 0.02904728 0.23855457 0.49427851 1 C C10 1 0.78910232 0.43603013 0.52692362 1 C C11 1 0.08946646 0.76239705 0.52389355 1 C C12 1 0.30993503 0.52300655 0.14822768 1 C C13 1 0.70587521 0.79932965 0.11919893 1

C-72724-7897-22

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48761000 _cell_length_b 3.51633000 _cell_length_c 8.96229000 _cell_angle_alpha 78.68692000 _cell_angle_beta 82.03464000 _cell_angle_gamma 90.00329000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C14 _cell_volume 76.10060735 _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 0.80157647 1.07898024 0.14845640 1 C C1 1 0.87587499 0.40032631 0.00594339 1 C C2 1 0.72984422 0.25700356 0.29178540 1 C C3 1 0.30152364 0.82855268 0.14849705 1 C C4 1 0.09699753 0.36475933 0.57697159 1 C C5 1 0.52588734 0.79345754 0.71994675 1 C C6 1 0.16295610 0.68674951 0.43427914 1 C C7 1 -0.33702489 0.93570116 0.43433317 1 C C8 1 0.37588222 0.64934123 0.00598490 1 C C9 1 0.22997305 0.50761097 0.29173217 1 C C10 1 0.45175748 -0.02850863 0.86268974 1 C C11 1 0.59706792 0.11521073 0.57697982 1 C C12 1 1.02574668 0.54266638 0.72008340 1 C C13 1 0.95173076 0.22133149 0.86266268 1

C-126163-8054-47

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48150000 _cell_length_b 3.84179000 _cell_length_c 3.74614000 _cell_angle_alpha 89.86350000 _cell_angle_beta 89.97446000 _cell_angle_gamma 90.00096000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 35.71335323 _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 0.60503388 0.88888769 0.94301564 1 C C1 1 0.10527321 0.88944839 0.70609655 1 C C2 1 0.10503125 0.59471230 0.43941047 1 C C3 1 0.60509919 0.59403610 0.21041677 1 C C4 1 0.10526506 0.30011682 0.70692523 1 C C5 1 0.60505121 0.29953899 0.94387273 1

C-47662-4096-17

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43159000 _cell_length_b 4.81679000 _cell_length_c 4.22683000 _cell_angle_alpha 97.76941000 _cell_angle_beta 106.76166000 _cell_angle_gamma 75.32073000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 45.75271203 _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 0.10375727 0.99834940 0.77733248 1 C C1 1 0.71742929 0.24569123 0.25195712 1 C C2 1 1.18008362 0.42979104 0.35936303 1 C C3 1 0.93689669 -0.02952623 0.41265955 1 C C4 1 0.34796978 0.45768952 0.72423823 1 C C5 1 -0.04733849 0.71103935 0.18632820 1 C C6 1 0.33026108 0.71749151 -0.04966709 1 C C7 1 0.56442186 0.18243507 0.88495659 1

C-107734-9364-48

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.51586000 _cell_length_b 4.30534000 _cell_length_c 4.30459000 _cell_angle_alpha 109.44925000 _cell_angle_beta 114.07855000 _cell_angle_gamma 114.11673000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 43.45188960 _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 0.98874602 0.74378907 0.11659205 1 C C1 1 0.98874602 0.24378907 0.61659205 1 C C2 1 -0.01137194 0.61874218 0.74148653 1 C C3 1 0.48874602 -0.00621093 0.86659205 1 C C4 1 0.48862806 0.36874218 0.99148653 1 C C5 1 0.48862806 0.86874218 0.49148653 1 C C6 1 -0.01137194 0.11874218 0.24148653 1 C C7 1 0.48874602 0.49378907 0.36659205 1

C-90833-5103-14

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48402000 _cell_length_b 3.82378000 _cell_length_c 5.22685000 _cell_angle_alpha 98.89720000 _cell_angle_beta 90.04613000 _cell_angle_gamma 108.97057000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 46.31560718 _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 0.32163278 0.29135191 0.32205420 1 C C1 1 -0.25158141 0.14299384 -0.06311810 1 C C2 1 -0.01427940 0.62085483 0.71566345 1 C C3 1 0.49780391 0.64091627 0.15998361 1 C C4 1 0.95079320 0.54671629 0.99452020 1 C C5 1 1.20136166 0.04889752 0.77140463 1 C C6 1 0.37466581 0.39822735 0.60925071 1 C C7 1 0.71099776 1.06922480 0.21577569 1

C-148252-2749-15

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43279000 _cell_length_b 4.08152000 _cell_length_c 10.09978000 _cell_angle_alpha 60.55670000 _cell_angle_beta 89.87748000 _cell_angle_gamma 90.29516000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 87.33053236 _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 0.04241356 0.31919787 -0.14176244 1 C C1 1 1.04244292 1.21280149 0.74590450 1 C C2 1 0.54244780 1.15305188 0.69146357 1 C C3 1 0.04240084 0.98253666 0.52584486 1 C C4 1 0.54237816 0.48104931 0.02631474 1 C C5 1 0.54238299 0.37612306 0.91357722 1 C C6 1 1.04242843 0.65121260 0.19202248 1 C C7 1 1.04237205 0.53966056 0.08110604 1 C C8 1 0.54241552 -0.18083010 0.35822841 1 C C9 1 0.54243630 0.71162180 0.24625260 1 C C10 1 0.54239481 1.04175468 0.58045451 1 C C11 1 1.04239173 -0.12318601 0.41334552 1

C-170356-2444-37

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.45781000 _cell_length_b 3.40719000 _cell_length_c 5.34423000 _cell_angle_alpha 81.01504000 _cell_angle_beta 89.98590000 _cell_angle_gamma 68.80167000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 41.13660410 _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 0.40148167 0.12327171 0.22034352 1 C C1 1 0.43716226 1.06440084 0.49682209 1 C C2 1 0.79881617 0.32734839 1.09184769 1 C C3 1 0.96592993 -0.00533493 0.89975454 1 C C4 1 0.56733101 0.79079025 0.02775835 1 C C5 1 -0.05630433 1.05105604 0.62317571 1

C-56522-2971-59

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47437000 _cell_length_b 4.91545000 _cell_length_c 7.96829000 _cell_angle_alpha 62.64248000 _cell_angle_beta 62.26123000 _cell_angle_gamma 59.74621000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 70.81256701 _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 -0.16084250 0.46302528 0.08924436 1 C C1 1 0.65724082 0.30444944 0.31535664 1 C C2 1 0.19126247 0.71660730 0.68638816 1 C C3 1 0.53234452 0.82965030 0.04974859 1 C C4 1 0.58164567 0.35878136 0.99716814 1 C C5 1 0.22953290 0.54528721 0.44037680 1 C C6 1 1.22672072 0.10761214 0.40048535 1 C C7 1 -0.11096081 0.99184988 1.03684005 1 C C8 1 0.90299263 0.09225419 0.62784116 1 C C9 1 0.18899482 0.27919675 0.64595215 1 C C10 1 0.76145856 0.51954738 0.77108255 1 C C11 1 0.51494990 0.73211747 0.45908035 1

C-136243-305-17

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.46028000 _cell_length_b 3.39687000 _cell_length_c 6.02941000 _cell_angle_alpha 61.35314000 _cell_angle_beta 78.19410000 _cell_angle_gamma 68.73262000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 41.18058838 _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 -0.11459773 -0.03354241 0.62536323 1 C C1 1 0.34329188 0.65222315 1.02788623 1 C C2 1 0.37310519 0.86472634 0.75220877 1 C C3 1 0.92069662 0.17582426 0.34980300 1 C C4 1 0.51847489 1.10821448 0.22300840 1 C C5 1 0.74600965 0.71926097 0.15478287 1

C-189711-9707-8

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.46631000 _cell_length_b 6.32227000 _cell_length_c 5.18420000 _cell_angle_alpha 94.34162000 _cell_angle_beta 93.09802000 _cell_angle_gamma 82.52379000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C14 _cell_volume 79.83849408 _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 0.41779067 0.34567207 0.33309140 1 C C1 1 0.71873292 0.66376428 0.24823275 1 C C2 1 0.22053188 0.69804118 0.41488145 1 C C3 1 0.52660562 1.01804207 0.61379509 1 C C4 1 0.47771423 0.11681428 0.35302041 1 C C5 1 1.39531741 0.49884174 0.56347880 1 C C6 1 0.94201905 0.31946680 0.90679047 1 C C7 1 0.07942476 0.87432167 0.62450433 1 C C8 1 0.58039963 0.79246847 1.02143145 1 C C9 1 0.93693990 0.50488921 0.73082931 1 C C10 1 0.52187378 1.02241203 0.09708136 1 C C11 1 0.87050098 0.41638832 0.18508661 1 C C12 1 0.48755002 0.17122740 0.87138076 1 C C13 1 0.05056305 0.73818858 0.85828951 1

C-34649-5321-43

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.42671000 _cell_length_b 4.14431000 _cell_length_c 6.40644000 _cell_angle_alpha 68.73322000 _cell_angle_beta 79.02529000 _cell_angle_gamma 90.00890000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 58.77526091 _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 0.53953315 0.94521247 0.20988213 1 C C1 1 -0.01000484 0.80282794 0.30976801 1 C C2 1 -0.14354655 0.18556484 0.59197702 1 C C3 1 0.34154933 0.01420540 0.62228195 1 C C4 1 -0.12798228 0.55926844 0.55180617 1 C C5 1 0.31354331 0.63795881 0.66736025 1 C C6 1 0.63913407 0.25569814 0.01218817 1 C C7 1 0.19004991 0.39747775 0.91143550 1

C-76040-1153-56

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.46431000 _cell_length_b 4.06230000 _cell_length_c 6.90575000 _cell_angle_alpha 79.64399000 _cell_angle_beta 80.02277000 _cell_angle_gamma 91.88518000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 66.83071769 _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 0.33453634 0.07540304 0.36614311 1 C C1 1 0.68628060 0.47935468 0.05300417 1 C C2 1 1.13307506 0.56640130 0.16320138 1 C C3 1 0.08939831 0.13429142 0.80975787 1 C C4 1 0.65291014 0.62011777 0.83808222 1 C C5 1 0.64117514 0.32974535 0.73760248 1 C C6 1 -0.12436754 0.31070679 0.36591606 1 C C7 1 -0.23079271 0.52681022 0.52451347 1 C C8 1 0.84476265 0.10902811 0.04351799 1 C C9 1 0.28063166 0.75661590 0.52760796 1 C C10 1 0.18430910 0.80655884 0.75272139 1 C C11 1 0.28184154 0.94960398 0.15671719 1

C-172939-8068-40

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47402000 _cell_length_b 4.23484000 _cell_length_c 7.34205000 _cell_angle_alpha 54.74215000 _cell_angle_beta 70.28826000 _cell_angle_gamma 89.97748000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 57.21164746 _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 -0.02710587 0.13996526 0.28158175 1 C C1 1 0.08220835 0.57549558 0.67483052 1 C C2 1 0.38679520 0.88198989 0.36801950 1 C C3 1 0.86887988 0.36569289 0.38738652 1 C C4 1 0.49580625 0.66100469 0.76103905 1 C C5 1 -0.00212299 0.15085132 0.75954572 1 C C6 1 0.73345318 0.75186184 0.02121570 1 C C7 1 0.60335809 1.09870112 0.65469605 1 C C8 1 0.23325358 0.53101145 0.02128577 1 C C9 1 0.47231415 0.62726276 0.28301362 1

C-142761-8059-54

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.07105000 _cell_length_b 3.50634000 _cell_length_c 5.60677000 _cell_angle_alpha 74.50923000 _cell_angle_beta 83.23387000 _cell_angle_gamma 76.36182000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 74.82313566 _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 0.37828417 0.33547450 0.45290954 1 C C1 1 0.91697565 0.68756218 0.19119246 1 C C2 1 1.21577038 0.32533816 0.20956635 1 C C3 1 0.91383230 0.53238104 0.71104753 1 C C4 1 0.16976471 0.70889470 0.53853162 1 C C5 1 0.75314364 -0.03302556 0.96597494 1 C C6 1 0.54273748 0.34198872 0.05113177 1 C C7 1 0.70617664 0.35142368 0.29374817 1 C C8 1 0.01135605 0.14175732 0.79492494 1 C C9 1 0.00531417 -0.01175550 0.31355418 1 C C10 1 0.60204653 0.71869972 0.83881895 1 C C11 1 0.32148578 0.95821485 0.66420974 1

C-148246-9859-41

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43550000 _cell_length_b 4.19374000 _cell_length_c 8.67435000 _cell_angle_alpha 86.40134000 _cell_angle_beta 106.21783000 _cell_angle_gamma 89.97920000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 84.89037605 _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 0.32958671 0.13922210 0.04321728 1 C C1 1 -0.35228389 0.47556745 0.36860298 1 C C2 1 0.90496231 0.97813699 0.11888967 1 C C3 1 0.08909502 0.98547302 0.30607654 1 C C4 1 0.86460311 0.64313244 0.07177464 1 C C5 1 0.57377396 0.04260366 0.79095647 1 C C6 1 0.34815144 0.48848573 0.05627447 1 C C7 1 0.13118680 0.32085040 0.35296341 1 C C8 1 1.42043918 -0.06844443 0.63352444 1 C C9 1 0.84316264 0.88536021 0.55687157 1 C C10 1 0.15150220 0.08538369 0.86828847 1 C C11 1 0.66511282 0.82502225 0.38241146 1

C-141063-6212-39

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48170000 _cell_length_b 3.68915000 _cell_length_c 4.21777000 _cell_angle_alpha 75.20583000 _cell_angle_beta 89.97531000 _cell_angle_gamma 70.37248000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 35.01103493 _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 0.57630480 0.12035655 0.21272559 1 C C1 1 -0.00170550 0.27659670 0.34387961 1 C C2 1 0.45592320 0.36298286 0.83974979 1 C C3 1 0.25732090 0.76054466 0.91522002 1 C C4 1 0.77717243 0.72197192 0.13761068 1 C C5 1 0.03468077 0.20576471 0.70897411 1

C-126185-1493-32

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.50118000 _cell_length_b 4.45997000 _cell_length_c 8.79325000 _cell_angle_alpha 67.19236000 _cell_angle_beta 106.09156000 _cell_angle_gamma 90.01985000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C14 _cell_volume 86.24065699 _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 0.14764414 0.59311483 0.36030513 1 C C1 1 0.21029486 0.95851662 0.90725474 1 C C2 1 0.91707358 0.31772155 0.62585599 1 C C3 1 0.20666628 0.28359444 0.90222897 1 C C4 1 0.73230051 0.02487238 0.44639940 1 C C5 1 0.93461192 -0.17755078 0.63837940 1 C C6 1 0.72542711 0.39180792 0.44063435 1 C C7 1 0.15181708 0.94877655 0.36373983 1 C C8 1 1.03384043 -0.00260110 0.73620770 1 C C9 1 0.37494895 0.31122897 0.07345000 1 C C10 1 0.02456745 0.49538208 0.72343807 1 C C11 1 0.37648711 0.67385940 0.07555697 1 C C12 1 0.96074037 0.74339170 0.16313391 1 C C13 1 0.96094629 0.10638214 0.16286103 1

C-47660-7998-39

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43004000 _cell_length_b 4.55857000 _cell_length_c 5.84177000 _cell_angle_alpha 112.53189000 _cell_angle_beta 94.21592000 _cell_angle_gamma 102.61737000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 57.43489215 _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 0.58110863 0.40611184 0.61787506 1 C C1 1 0.33115206 0.90607073 -0.13190318 1 C C2 1 0.91448617 1.07288785 0.95178278 1 C C3 1 0.66446563 0.57268277 0.20243831 1 C C4 1 0.08104326 0.40599295 0.11811478 1 C C5 1 0.83110849 0.90590079 0.36850200 1 C C6 1 0.41445289 0.07282299 0.45196627 1 C C7 1 0.16452186 0.57288218 0.70200097 1

C-184046-597-14

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.63153000 _cell_length_b 3.27468000 _cell_length_c 3.27204000 _cell_angle_alpha 80.81513000 _cell_angle_beta 104.49818000 _cell_angle_gamma 104.53411000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 36.27171480 _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 0.67792764 0.36056932 0.33723555 1 C C1 1 0.29680114 0.77715029 0.70856323 1 C C2 1 0.05955621 -0.01081993 0.91990315 1 C C3 1 0.67826423 1.04324889 0.65342316 1 C C4 1 0.29635930 0.41533683 0.06967305 1 C C5 1 0.05922779 0.62887350 0.28167715 1

C-57165-511-25

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.39763000 _cell_length_b 3.39817000 _cell_length_c 4.11548000 _cell_angle_alpha 78.53857000 _cell_angle_beta 78.48874000 _cell_angle_gamma 93.84808000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 45.34908247 _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 0.49208236 0.95275942 0.04549210 1 C C1 1 0.43602002 0.89711188 0.70102316 1 C C2 1 0.84970910 0.30876848 0.04215625 1 C C3 1 0.62913127 0.56987409 0.25567863 1 C C4 1 0.30082777 0.28002039 0.49009964 1 C C5 1 0.10908690 1.08805840 0.25646099 1 C C6 1 1.07999344 0.53949331 0.70439570 1 C C7 1 0.81895084 0.75991463 0.49098153 1

C-41286-8783-26

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48028000 _cell_length_b 3.69020000 _cell_length_c 5.97973000 _cell_angle_alpha 54.85730000 _cell_angle_beta 51.47313000 _cell_angle_gamma 70.32049000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 34.99191608 _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 0.44839254 -0.04172758 0.39414342 1 C C1 1 0.89553268 0.67052155 0.52520147 1 C C2 1 0.32456291 0.43107770 0.31888527 1 C C3 1 1.06636762 0.61367705 0.09674038 1 C C4 1 0.94411805 0.08681405 1.02098154 1 C C5 1 0.49632649 0.37449743 0.89019581 1

C-56508-2-10

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.54370000 _cell_length_b 5.42621000 _cell_length_c 4.51718000 _cell_angle_alpha 61.21274000 _cell_angle_beta 76.24784000 _cell_angle_gamma 65.05843000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 88.42020536 _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 0.34904353 0.93178196 1.18371499 1 C C1 1 0.90499843 0.63463538 0.73891286 1 C C2 1 0.34972076 1.17596531 0.18101952 1 C C3 1 0.46790348 0.46447043 0.30069704 1 C C4 1 0.14372328 0.94008030 0.97804930 1 C C5 1 -0.09395712 0.14225014 0.73985482 1 C C6 1 0.23034145 0.64362881 1.06385974 1 C C7 1 0.14477079 0.47633600 -0.02394817 1 C C8 1 0.55500473 0.16806482 0.38616415 1 C C9 1 0.55352984 0.63150451 0.38880154 1 C C10 1 0.79331024 0.47363921 0.62541373 1 C C11 1 0.79232568 0.96641263 0.62432529 1

C-113086-7302-23

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48688000 _cell_length_b 4.53162000 _cell_length_c 6.31607000 _cell_angle_alpha 87.33017000 _cell_angle_beta 101.34708000 _cell_angle_gamma 105.93825000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 67.10334884 _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 1.01754879 0.35445933 0.81448772 1 C C1 1 -0.01395079 0.82121767 0.28877957 1 C C2 1 0.63062113 0.27286872 0.12692935 1 C C3 1 0.78693700 0.63125979 0.07945996 1 C C4 1 0.86202507 0.27612257 0.57944561 1 C C5 1 0.14413553 0.17949096 0.24780148 1 C C6 1 0.47523282 0.19450642 0.89196939 1 C C7 1 0.22450520 0.65191625 0.93431636 1 C C8 1 0.50562681 0.72778242 0.41892418 1 C C9 1 0.26819926 0.89726384 0.77172670 1 C C10 1 0.34807290 0.36958215 0.45832256 1 C C11 1 0.70657650 0.91858397 0.62734952 1

C-72708-4973-20

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.65312000 _cell_length_b 4.80724000 _cell_length_c 4.29069000 _cell_angle_alpha 109.28977000 _cell_angle_beta 57.60287000 _cell_angle_gamma 91.12189000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 42.75341119 _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 0.53666965 0.54928007 0.04264571 1 C C1 1 0.26954426 0.85597712 0.31272467 1 C C2 1 0.91848322 0.54936894 0.65974203 1 C C3 1 0.32333974 0.35693432 0.25541475 1 C C4 1 0.47921641 0.04845415 0.10035455 1 C C5 1 -0.11460557 0.85617010 0.69589150 1

C-80142-2852-53

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43210000 _cell_length_b 4.20405000 _cell_length_c 6.09767000 _cell_angle_alpha 111.07038000 _cell_angle_beta 82.51511000 _cell_angle_gamma 90.12351000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 57.61512220 _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 0.23251778 0.84842731 0.32647664 1 C C1 1 -0.26704847 0.68098121 0.32605804 1 C C2 1 0.23304405 0.18108537 0.32624965 1 C C3 1 0.55407795 0.64036021 0.82434476 1 C C4 1 0.55375978 0.30771389 0.82456407 1 C C5 1 0.73267738 0.34842703 0.32645601 1 C C6 1 0.05371186 0.80773721 0.82463099 1 C C7 1 1.05401968 0.14039146 0.82439883 1

C-57129-5279-31

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47049000 _cell_length_b 6.24215000 _cell_length_c 6.57078000 _cell_angle_alpha 87.34906000 _cell_angle_beta 79.17229000 _cell_angle_gamma 78.57108000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C16 _cell_volume 97.54735479 _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 0.37829390 0.27545680 -0.22415886 1 C C1 1 0.16355221 0.04443669 0.42905357 1 C C2 1 1.03935572 0.28173694 0.44461003 1 C C3 1 0.16979382 0.70482723 0.76807886 1 C C4 1 0.54848217 0.36764191 0.34113974 1 C C5 1 1.43082128 0.61375741 0.33442565 1 C C6 1 0.43654220 1.05312465 0.88806002 1 C C7 1 0.54697977 0.61646393 0.09768723 1 C C8 1 0.88891937 0.35790679 0.67083909 1 C C9 1 1.00381071 0.92046253 -0.11403710 1 C C10 1 0.76291248 0.62203946 0.66482087 1 C C11 1 -0.32211484 0.35258493 0.10447628 1 C C12 1 -0.16296643 0.70077357 0.43504072 1 C C13 1 0.26988693 0.26539093 1.00895399 1 C C14 1 0.05219677 0.70282032 1.00047625 1 C C15 1 0.71788244 -0.06083431 0.42569748 1

C-102883-8617-13

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.52776000 _cell_length_b 4.29549000 _cell_length_c 4.87520000 _cell_angle_alpha 108.08807000 _cell_angle_beta 71.14121000 _cell_angle_gamma 85.09675000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 46.59039451 _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 0.23461730 0.76627812 0.80943782 1 C C1 1 0.85594866 0.95880326 0.13148080 1 C C2 1 0.27036669 0.17462722 0.25065151 1 C C3 1 0.31349800 0.87765565 0.58263654 1 C C4 1 0.69334323 0.68545464 0.26098376 1 C C5 1 0.45651978 0.41250974 0.78176318 1 C C6 1 0.09271209 0.23064231 0.60856705 1 C C7 1 0.27927846 0.46975507 0.14112412 1

C-177273-2684-11

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48765000 _cell_length_b 4.30392000 _cell_length_c 4.30441000 _cell_angle_alpha 109.47278000 _cell_angle_beta 90.00210000 _cell_angle_gamma 90.00754000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 43.44968712 _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 0.30469998 0.54378500 0.99280349 1 C C1 1 0.80462237 0.54368076 0.49281254 1 C C2 1 0.80474038 0.66878467 0.86777292 1 C C3 1 0.80469998 0.04378500 -0.00719651 1 C C4 1 0.30474038 0.16878467 0.86777292 1 C C5 1 0.80466277 0.16868042 0.36778198 1 C C6 1 0.30466277 0.66868042 0.36778198 1 C C7 1 0.30462237 0.04368076 0.49281254 1

C-170372-5246-9

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.51561000 _cell_length_b 6.07070000 _cell_length_c 4.84371000 _cell_angle_alpha 112.96242000 _cell_angle_beta 101.71386000 _cell_angle_gamma 110.57653000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 58.59048041 _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 -0.21555604 0.15359980 0.00133676 1 C C1 1 0.48598608 0.32967431 0.14042754 1 C C2 1 0.71481909 0.77879489 0.53550018 1 C C3 1 0.44937100 0.09671529 0.41388177 1 C C4 1 0.57811674 0.59595247 0.18601775 1 C C5 1 0.58369062 0.70381403 -0.00091041 1 C C6 1 0.43232805 0.96593322 0.63432487 1 C C7 1 0.73953355 0.39456248 0.49861533 1 C C8 1 0.46618143 0.57006399 0.65116674 1 C C9 1 0.76933348 0.99567962 0.18840167 1

C-141022-7340-45

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43075000 _cell_length_b 6.13428000 _cell_length_c 5.93497000 _cell_angle_alpha 57.43510000 _cell_angle_beta 78.21960000 _cell_angle_gamma 89.92495000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 72.37666933 _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 0.78843793 0.24710902 0.01475388 1 C C1 1 0.92328324 -0.01853529 0.74655352 1 C C2 1 0.38829619 1.04703268 0.81488810 1 C C3 1 0.52638517 0.78180929 0.54607659 1 C C4 1 0.59314467 0.64765289 0.41405005 1 C C5 1 0.19126785 0.44743229 0.21431188 1 C C6 1 0.12659674 0.58172809 0.34616721 1 C C7 1 0.72384079 0.38133956 0.14668137 1 C C8 1 -0.00876199 0.84733842 0.61448510 1 C C9 1 0.32172521 0.18118344 -0.05309020 1

C-102873-2379-50

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.51306000 _cell_length_b 6.78876000 _cell_length_c 5.97342000 _cell_angle_alpha 131.30129000 _cell_angle_beta 105.58885000 _cell_angle_gamma 93.31186000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 69.74148913 _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 1.06482595 0.63211600 0.32019537 1 C C1 1 0.14673918 0.99867853 0.32311550 1 C C2 1 0.49197169 0.12031291 0.67847621 1 C C3 1 0.16265096 0.29104598 0.85705429 1 C C4 1 0.57135141 0.06886234 0.23035761 1 C C5 1 0.36156553 0.89084055 0.65874394 1 C C6 1 0.94703410 0.69167105 1.11491855 1 C C7 1 0.46301411 0.45669175 0.22174842 1 C C8 1 0.59173270 0.38348565 0.41711098 1 C C9 1 0.21528403 0.54001758 0.65144859 1 C C10 1 0.38617401 0.85803247 0.85745874 1 C C11 1 0.29544511 0.54389341 0.90903240 1

C-170352-5915-7

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48520000 _cell_length_b 5.12541000 _cell_length_c 5.12657000 _cell_angle_alpha 66.68062000 _cell_angle_beta 89.98290000 _cell_angle_gamma 90.00037000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 59.96631186 _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 0.92178908 1.04354126 0.16766862 1 C C1 1 -0.07839783 0.18083364 0.61190579 1 C C2 1 0.42165760 0.72272252 0.57861287 1 C C3 1 0.92169504 0.73097626 0.39171065 1 C C4 1 0.42170284 0.45474998 0.84680862 1 C C5 1 0.42167715 0.14123753 0.26497338 1 C C6 1 0.42159475 0.02968560 0.57527605 1 C C7 1 -0.07832532 0.26770061 0.85492890 1 C C8 1 0.42165122 0.45151524 0.15363214 1 C C9 1 0.92152047 0.48806036 0.30467178 1

C-96672-9795-23

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48898000 _cell_length_b 2.48769000 _cell_length_c 6.57862000 _cell_angle_alpha 79.09911000 _cell_angle_beta 67.76283000 _cell_angle_gamma 59.95612000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 32.63818947 _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 0.20996075 0.32842383 0.86929750 1 C C1 1 0.95973072 0.66185697 0.45275223 1 C C2 1 0.20996075 0.66175717 0.20263084 1 C C3 1 0.20996075 0.99509050 0.53596417 1 C C4 1 0.95973072 0.32852363 0.11941890 1 C C5 1 -0.04026928 -0.00480970 0.78608556 1

C-56514-5809-50

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.76248000 _cell_length_b 5.57146000 _cell_length_c 3.41268000 _cell_angle_alpha 84.04676000 _cell_angle_beta 105.05717000 _cell_angle_gamma 121.27205000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 59.00337319 _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 -0.11454917 0.42675812 0.36190095 1 C C1 1 1.08428829 0.80655978 0.74048415 1 C C2 1 0.52152872 0.42703515 0.36059682 1 C C3 1 0.24943388 0.65903860 0.58966419 1 C C4 1 0.32170133 0.04727317 0.98135389 1 C C5 1 0.78604580 0.19626800 0.13409362 1 C C6 1 0.62087440 0.65774767 0.58804454 1 C C7 1 0.15716614 0.19506241 0.13230375 1

C-92111-7590-31

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48178000 _cell_length_b 3.68887000 _cell_length_c 4.21793000 _cell_angle_alpha 75.09659000 _cell_angle_beta 90.03591000 _cell_angle_gamma 70.33765000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 34.97861865 _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 0.31734875 0.63476810 0.78564416 1 C C1 1 0.86517847 0.54562045 0.29039693 1 C C2 1 0.44333895 0.38933707 0.15948239 1 C C3 1 0.89590686 0.47745552 0.65522222 1 C C4 1 0.11984585 0.03163373 0.86186183 1 C C5 1 0.64006542 -0.00841156 0.08408357 1

C-28244-7753-38

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.42930000 _cell_length_b 4.02466000 _cell_length_c 9.38299000 _cell_angle_alpha 92.05027000 _cell_angle_beta 98.50293000 _cell_angle_gamma 125.62678000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 72.89516879 _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 0.25856296 0.68650828 0.51576324 1 C C1 1 0.92340545 0.21800358 0.78286667 1 C C2 1 0.25745019 0.08527632 0.71606956 1 C C3 1 -0.07613777 0.81828467 0.58280757 1 C C4 1 0.25889515 0.48669274 0.91575201 1 C C5 1 0.26071030 0.28856943 0.31529294 1 C C6 1 0.92683367 0.02134920 0.18207290 1 C C7 1 0.26076811 -0.11138534 0.11527719 1 C C8 1 0.92519035 0.61982918 -0.01755331 1 C C9 1 0.92567678 0.42026533 0.38232494 1

C-9618-6957-33

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.42691000 _cell_length_b 6.02435000 _cell_length_c 6.13649000 _cell_angle_alpha 133.36274000 _cell_angle_beta 78.43578000 _cell_angle_gamma 78.58909000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 56.37084393 _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 0.62547153 0.31473450 0.36447997 1 C C1 1 0.62624668 0.85048993 0.82428634 1 C C2 1 0.56117388 0.67791041 0.12119199 1 C C3 1 0.33120466 0.81649223 0.44130306 1 C C4 1 0.72903658 0.87152180 0.59159768 1 C C5 1 0.16450568 0.62204380 0.97035582 1 C C6 1 0.27518136 0.64039612 0.73541550 1 C C7 1 0.27937204 0.17653420 0.19484723 1

C-28234-2764-44

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.45539000 _cell_length_b 4.14761000 _cell_length_c 6.98409000 _cell_angle_alpha 90.36793000 _cell_angle_beta 79.87399000 _cell_angle_gamma 90.02650000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 70.01661775 _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 0.60110050 0.88068165 0.50086248 1 C C1 1 0.42391481 0.62428543 0.84540837 1 C C2 1 0.97168691 0.62461516 0.74944604 1 C C3 1 0.78710015 0.19518627 0.12332825 1 C C4 1 0.79805862 0.88004469 0.09466021 1 C C5 1 0.13979036 0.37136420 0.41855129 1 C C6 1 0.31349808 0.69195768 0.06339214 1 C C7 1 0.26202667 0.37180710 0.17446297 1 C C8 1 0.61595470 0.19436882 0.46809964 1 C C9 1 0.08424529 0.69283879 0.53255390 1

C-113078-2193-39

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48688000 _cell_length_b 4.53333000 _cell_length_c 6.31650000 _cell_angle_alpha 86.49654000 _cell_angle_beta 78.64601000 _cell_angle_gamma 74.08665000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 67.14011562 _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 0.87961857 0.60668239 0.40113102 1 C C1 1 0.86946466 -0.01744386 1.04666760 1 C C2 1 1.08080420 0.24946764 0.35400365 1 C C3 1 0.65372304 0.60466715 0.85429689 1 C C4 1 -0.04326205 0.68528539 0.16681633 1 C C5 1 0.57504580 0.52573391 0.08860806 1 C C6 1 1.07152984 0.05885522 0.56282601 1 C C7 1 0.45996920 0.15245707 0.69339693 1 C C8 1 0.45239591 0.96174644 0.90163500 1 C C9 1 0.66419298 0.22830631 0.20855116 1 C C10 1 0.27314976 0.70024033 0.52201688 1 C C11 1 0.26195799 0.51101441 0.73317427 1

C-157670-1845-35

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.41346000 _cell_length_b 3.57771000 _cell_length_c 8.59174000 _cell_angle_alpha 85.27649000 _cell_angle_beta 90.01561000 _cell_angle_gamma 109.77230000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 69.54582238 _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 -0.12711067 0.82468438 0.86892446 1 C C1 1 0.15811654 0.39871371 0.39086299 1 C C2 1 0.54794016 0.17868216 0.46333622 1 C C3 1 0.49466119 0.07112747 0.63250438 1 C C4 1 0.46689114 1.01306413 0.21115493 1 C C5 1 0.33655356 0.75141833 0.94714056 1 C C6 1 0.29593008 0.67085671 0.11581135 1 C C7 1 -0.04586182 0.98866388 0.70847365 1 C C8 1 1.10699324 0.29057913 0.21315797 1 C C9 1 0.37326356 0.82650130 0.37236908 1

C-92116-7433-44

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47515000 _cell_length_b 4.24984000 _cell_length_c 3.72173000 _cell_angle_alpha 116.02117000 _cell_angle_beta 90.05759000 _cell_angle_gamma 89.97485000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 35.18038864 _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 0.51117253 0.20606186 0.59312543 1 C C1 1 0.51129009 0.48380933 0.43613801 1 C C2 1 1.01117919 0.98317059 0.39001822 1 C C3 1 0.51183260 0.20581195 0.00159644 1 C C4 1 0.01155844 0.98297062 0.98136934 1 C C5 1 1.01120285 0.70509964 0.54627016 1

C-157699-5650-47

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48136000 _cell_length_b 3.68867000 _cell_length_c 4.89473000 _cell_angle_alpha 67.04212000 _cell_angle_beta 59.51623000 _cell_angle_gamma 70.34791000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 35.00506338 _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 0.60926302 1.03851182 0.73115320 1 C C1 1 0.92367953 0.55498646 0.15944340 1 C C2 1 -0.09390173 0.00041760 0.95334042 1 C C3 1 0.59355792 0.48366285 0.52471605 1 C C4 1 0.88376251 0.64081920 0.65572299 1 C C5 1 0.63260415 0.39866078 0.02850664 1