Datasets:

albertvillanova

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carbon_24

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C-136241-2721-35

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.45189000 _cell_length_b 3.33862000 _cell_length_c 9.50582000 _cell_angle_alpha 96.96188000 _cell_angle_beta 97.27152000 _cell_angle_gamma 111.84425000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 70.43879950 _cell_formula_units_Z 10 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C C0 1 1.18894108 0.76006985 0.89269978 1 C C1 1 -0.23576713 0.47318606 0.33520696 1 C C2 1 -0.00896210 0.15301276 0.11768834 1 C C3 1 0.28815912 1.07089630 0.77740823 1 C C4 1 0.35694796 0.58523510 0.40575979 1 C C5 1 0.83237412 0.97693612 0.96412086 1 C C6 1 0.53620593 0.79608847 0.55252888 1 C C7 1 0.93292566 0.28850188 0.84798346 1 C C8 1 0.57968444 0.25835136 0.18857879 1 C C9 1 0.12395661 0.89856000 0.62335150 1

C-73621-2756-20

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.40084000 _cell_length_b 2.53223000 _cell_length_c 8.38442000 _cell_angle_alpha 87.68570000 _cell_angle_beta 81.74541000 _cell_angle_gamma 90.05085000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 50.40252363 _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 0.08302059 0.03235048 0.24163912 1 C C1 1 0.47452467 0.50285814 0.45773797 1 C C2 1 1.03550708 0.51892408 0.33817093 1 C C3 1 0.79874163 0.99755412 0.81351950 1 C C4 1 0.71257584 1.02600577 0.98224947 1 C C5 1 0.34162949 0.98524202 0.72937132 1 C C6 1 0.42951297 -0.01033559 0.55399902 1 C C7 1 0.17071503 0.03736918 0.06619658 1

C-96686-8751-11

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48236000 _cell_length_b 3.84389000 _cell_length_c 4.49116000 _cell_angle_alpha 90.02834000 _cell_angle_beta 56.45718000 _cell_angle_gamma 89.95244000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 35.71785719 _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 0.80285308 1.06045615 0.22551504 1 C C1 1 0.53540119 0.35496242 0.49308511 1 C C2 1 0.53187753 1.06086766 -0.00335920 1 C C3 1 0.79874936 0.35543437 0.72964198 1 C C4 1 0.53624534 0.76544380 0.49245047 1 C C5 1 0.79937371 0.76588230 0.72914490 1

C-134183-9440-35

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.63544000 _cell_length_b 3.62364000 _cell_length_c 8.45580000 _cell_angle_alpha 68.82381000 _cell_angle_beta 67.17535000 _cell_angle_gamma 63.12471000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 89.20967201 _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 0.70937081 0.15541508 0.70618228 1 C C1 1 0.40171001 0.34483560 0.61032992 1 C C2 1 0.20728911 0.15733742 0.20700716 1 C C3 1 -0.09707193 0.65167972 0.45589341 1 C C4 1 0.90034269 0.34564994 0.11065630 1 C C5 1 0.40254636 0.65163379 0.95558147 1 C C6 1 0.21173209 0.84273844 0.36034311 1 C C7 1 0.71273628 -0.15883751 0.85953898 1 C C8 1 1.02048137 0.34428301 0.61032251 1 C C9 1 0.52158081 0.65203816 0.45554819 1 C C10 1 0.02127232 0.65171902 -0.04467340 1 C C11 1 0.51910828 0.34546362 0.11048566 1

C-141037-8469-9

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47394000 _cell_length_b 4.47176000 _cell_length_c 4.92135000 _cell_angle_alpha 53.53740000 _cell_angle_beta 59.77004000 _cell_angle_gamma 56.36600000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 35.19959821 _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 0.65392597 0.24226861 0.73542001 1 C C1 1 0.17375479 0.44544781 0.51255088 1 C C2 1 0.21891733 0.39913923 1.01334358 1 C C3 1 0.60839623 0.28838043 0.23464264 1 C C4 1 0.76550894 0.85361590 0.51261360 1 C C5 1 0.06203924 0.83407283 0.73528799 1

C-176663-4376-5

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.42593000 _cell_length_b 5.47304000 _cell_length_c 3.91534000 _cell_angle_alpha 125.73876000 _cell_angle_beta 92.25754000 _cell_angle_gamma 99.42814000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 41.02897980 _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 0.96887281 1.02742676 0.96290426 1 C C1 1 -0.14239347 0.80314794 0.51940849 1 C C2 1 0.19060254 0.46943147 0.85261123 1 C C3 1 0.63547975 0.36104660 0.62946215 1 C C4 1 0.52425044 0.13643785 0.18596686 1 C C5 1 0.30238503 0.69455088 0.29620911 1

C-57120-3338-50

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47402000 _cell_length_b 4.11786000 _cell_length_c 4.28052000 _cell_angle_alpha 89.98313000 _cell_angle_beta 90.00070000 _cell_angle_gamma 89.98425000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 43.60851307 _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 0.51530242 0.58215228 0.25714661 1 C C1 1 0.01530242 0.58215228 0.75714661 1 C C2 1 1.01534597 0.45706730 1.09051794 1 C C3 1 0.01509064 0.95707440 0.75737918 1 C C4 1 0.51502522 0.08215672 0.59074852 1 C C5 1 0.51509064 0.95707440 0.25737918 1 C C6 1 0.51534597 0.45706730 0.59051794 1 C C7 1 1.01502522 0.08215672 0.09074852 1

C-130536-5861-12

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48144000 _cell_length_b 4.21921000 _cell_length_c 3.68775000 _cell_angle_alpha 75.04408000 _cell_angle_beta 70.35576000 _cell_angle_gamma 90.03051000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 34.96870567 _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 0.51099469 0.29898565 1.05651327 1 C C1 1 0.93289872 0.42971346 0.21285506 1 C C2 1 -0.03637087 0.79451321 0.14542966 1 C C3 1 0.70873238 0.22314312 0.65905677 1 C C4 1 0.18781820 1.00108593 0.69941006 1 C C5 1 0.38488559 0.92494112 0.30272758 1

C-91032-4468-47

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.37865000 _cell_length_b 6.09515000 _cell_length_c 5.73788000 _cell_angle_alpha 79.47992000 _cell_angle_beta 103.64333000 _cell_angle_gamma 86.05156000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C18 _cell_volume 112.12067555 _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 1.01178180 0.68501602 0.09207851 1 C C1 1 0.24216805 0.94452665 0.88723925 1 C C2 1 0.63941132 0.58299748 0.09712609 1 C C3 1 0.61423793 1.04690873 0.88249604 1 C C4 1 1.04045457 0.22422223 0.32508360 1 C C5 1 0.40598049 0.36884741 0.44336628 1 C C6 1 0.39635289 0.59969558 0.29384496 1 C C7 1 0.82724279 0.85383123 0.52173659 1 C C8 1 0.73283554 0.34942971 0.08792996 1 C C9 1 0.18435611 0.66083911 0.64938314 1 C C10 1 -0.02575838 -0.06904086 1.07854593 1 C C11 1 0.85742884 0.02915609 0.68585283 1 C C12 1 0.52117039 0.28093208 0.89055540 1 C C13 1 0.06802045 0.96837967 0.33027889 1 C C14 1 0.84799818 0.26006343 0.53702674 1 C C15 1 0.21087778 0.40526100 0.65376944 1 C C16 1 0.27896758 0.69794134 0.90165749 1 C C17 1 0.42373057 0.77585509 0.45731767 1

C-41318-6901-35

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47468000 _cell_length_b 5.69654000 _cell_length_c 6.69153000 _cell_angle_alpha 117.63741000 _cell_angle_beta 103.02123000 _cell_angle_gamma 92.33310000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C14 _cell_volume 80.25855715 _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 0.20548816 0.90497502 0.56886962 1 C C1 1 0.37619965 0.86138909 0.75571142 1 C C2 1 0.36465405 0.61890884 0.76306210 1 C C3 1 0.56342330 0.00763438 0.18878787 1 C C4 1 0.45841504 0.49781582 0.26867717 1 C C5 1 0.92971798 0.60704967 0.89749461 1 C C6 1 0.21484833 0.35532194 0.53914228 1 C C7 1 0.10270300 0.25741638 0.02689361 1 C C8 1 0.53883557 0.08354447 0.99550220 1 C C9 1 0.62406766 0.31153759 0.39374041 1 C C10 1 0.90062644 0.31465443 0.83008673 1 C C11 1 0.03566351 0.82902820 0.15939147 1 C C12 1 0.28430543 0.19665001 0.66911251 1 C C13 1 1.04166726 0.68858138 0.32095733 1

C-184058-8674-36

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.52341000 _cell_length_b 4.66534000 _cell_length_c 4.96834000 _cell_angle_alpha 83.90176000 _cell_angle_beta 89.95328000 _cell_angle_gamma 89.96928000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 58.15909997 _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 0.97921582 0.75078583 0.84380941 1 C C1 1 0.48043742 0.59291748 0.26383964 1 C C2 1 0.48168113 0.26899266 0.24138405 1 C C3 1 0.97976180 0.92154566 0.56045737 1 C C4 1 -0.02058255 0.64409144 0.42560579 1 C C5 1 0.47956975 0.29402067 0.74778186 1 C C6 1 0.47949088 0.80296529 0.00536176 1 C C7 1 0.48045281 0.10137328 0.51837386 1 C C8 1 0.48025164 0.12680766 0.02404835 1 C C9 1 0.97885031 0.47401553 0.70726779 1

C-145333-1039-35

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.45703000 _cell_length_b 6.53071000 _cell_length_c 7.79072000 _cell_angle_alpha 66.84891000 _cell_angle_beta 71.59554000 _cell_angle_gamma 67.85331000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C16 _cell_volume 104.38394670 _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 0.08538345 0.34129322 0.76922531 1 C C1 1 -0.11817568 -0.04039301 0.85588380 1 C C2 1 1.00028214 0.36852345 0.32654108 1 C C3 1 0.59178201 0.76339275 0.34003594 1 C C4 1 0.58680155 0.05603602 0.55424594 1 C C5 1 1.04824260 0.86759363 0.27883708 1 C C6 1 0.04469683 0.00538922 0.64696193 1 C C7 1 0.62090157 0.21739572 0.35750266 1 C C8 1 0.59490948 0.23294112 0.86843540 1 C C9 1 0.88786127 0.12049109 0.18541399 1 C C10 1 -0.44438698 0.60689133 1.03321334 1 C C11 1 0.39062420 0.22892427 0.07432836 1 C C12 1 -0.56632704 0.83171264 -0.06767810 1 C C13 1 1.14498848 0.46463216 0.58420968 1 C C14 1 0.70946390 0.51856071 0.46609749 1 C C15 1 0.11538990 0.47628228 0.10409440 1

C-126171-2991-1

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.45427000 _cell_length_b 4.65686000 _cell_length_c 7.07417000 _cell_angle_alpha 89.48852000 _cell_angle_beta 87.33568000 _cell_angle_gamma 88.59540000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C14 _cell_volume 80.73792314 _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 0.64960476 0.20243167 0.84163390 1 C C1 1 0.57638841 0.73068597 0.09119781 1 C C2 1 0.64689831 0.49307256 0.74614558 1 C C3 1 0.67033701 0.42944861 0.19707909 1 C C4 1 0.66886044 0.06666540 0.63848168 1 C C5 1 0.69685630 0.54703619 0.39695956 1 C C6 1 0.68078391 0.35924538 0.55866312 1 C C7 1 0.13610331 0.67075888 0.77384735 1 C C8 1 0.19089238 0.23864784 0.15891470 1 C C9 1 0.33937013 0.94280110 0.25002095 1 C C10 1 0.21157553 0.75390037 0.41531143 1 C C11 1 1.17270458 -0.11127684 0.61051106 1 C C12 1 0.14359914 0.12727823 0.95163701 1 C C13 1 1.10125428 0.80130584 0.97075105 1

C-47640-4572-49

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.44277000 _cell_length_b 5.97793000 _cell_length_c 6.30061000 _cell_angle_alpha 61.84041000 _cell_angle_beta 78.80825000 _cell_angle_gamma 78.12410000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 78.87657672 _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 0.43514131 0.01014529 0.91908001 1 C C1 1 0.20561656 0.04683473 0.34204217 1 C C2 1 0.66506974 0.65842239 0.79597152 1 C C3 1 0.58006241 0.55132290 0.07375877 1 C C4 1 1.07145595 0.08741763 0.55820951 1 C C5 1 -0.04140407 0.39385355 0.47406925 1 C C6 1 0.55851928 0.96610972 0.70511096 1 C C7 1 0.76283434 1.03500072 0.23982430 1 C C8 1 0.37728199 0.46687900 0.56348866 1 C C9 1 -0.12148956 0.02189501 1.02104212 1 C C10 1 1.04102560 0.50492525 0.19629335 1 C C11 1 0.24606576 0.58460472 0.70743718 1

C-13663-1651-44

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.35552000 _cell_length_b 4.92073000 _cell_length_c 4.91419000 _cell_angle_alpha 114.55843000 _cell_angle_beta 102.49236000 _cell_angle_gamma 104.47551000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 66.56747533 _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 0.94994442 0.76003904 0.82893439 1 C C1 1 0.46989485 0.53822732 0.59582772 1 C C2 1 0.22322484 0.55064707 0.82887744 1 C C3 1 0.88413103 0.46147500 0.15107597 1 C C4 1 0.46987444 0.03813556 0.59573987 1 C C5 1 0.36441457 0.18306977 0.38508782 1 C C6 1 0.61067476 0.17095289 0.15125455 1 C C7 1 0.22324257 0.05059898 0.82883556 1 C C8 1 0.36442500 0.68298539 0.38500544 1 C C9 1 0.88409398 0.96157167 0.15119289 1 C C10 1 0.61071510 0.67091091 0.15122701 1 C C11 1 0.94995964 0.25994150 0.82880425 1

C-73615-2489-2

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48358000 _cell_length_b 4.72114000 _cell_length_c 6.27273000 _cell_angle_alpha 73.41028000 _cell_angle_beta 101.42077000 _cell_angle_gamma 105.25863000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 67.40018769 _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 1.16689390 0.47456441 0.23199350 1 C C1 1 1.44924429 -0.00433545 0.27451465 1 C C2 1 0.69455350 0.04711063 0.71241504 1 C C3 1 -0.11869246 0.38096244 0.75514775 1 C C4 1 0.34613803 0.03010214 0.03363179 1 C C5 1 -0.08683158 0.64631658 0.55237561 1 C C6 1 0.05387916 0.13628938 0.34496545 1 C C7 1 0.62782851 0.55269053 0.07600792 1 C C8 1 0.10268900 0.98101357 0.59465466 1 C C9 1 0.34974266 0.66578815 0.40457374 1 C C10 1 0.44632209 0.36033641 0.90416859 1 C C11 1 0.73976149 0.89075562 0.96210951 1

C-193958-6227-15

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48131000 _cell_length_b 3.68892000 _cell_length_c 4.83679000 _cell_angle_alpha 111.44934000 _cell_angle_beta 104.84911000 _cell_angle_gamma 109.67410000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 34.97709314 _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 0.94097459 0.54120540 0.75353742 1 C C1 1 0.23121991 0.25345270 0.62265362 1 C C2 1 0.27202174 -0.16198316 0.11827781 1 C C3 1 0.98033606 0.12540593 0.24902812 1 C C4 1 0.25580589 0.59830581 0.32479564 1 C C5 1 -0.04251858 0.78043582 0.54684599 1

C-141024-202-41

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.46153000 _cell_length_b 4.55323000 _cell_length_c 7.74137000 _cell_angle_alpha 87.77949000 _cell_angle_beta 80.86591000 _cell_angle_gamma 74.30547000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C14 _cell_volume 82.46980030 _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 0.88553275 0.70802952 0.25396329 1 C C1 1 0.70328649 0.05347839 0.28085973 1 C C2 1 0.10112816 0.15996138 0.37969066 1 C C3 1 0.74035409 0.44662058 0.80633871 1 C C4 1 0.83993153 0.15666236 0.90494585 1 C C5 1 -0.02532693 0.72623839 0.05707368 1 C C6 1 0.45618081 -0.01070674 0.83934793 1 C C7 1 0.51364440 0.06592571 0.64893543 1 C C8 1 0.79270365 0.06581110 0.08756312 1 C C9 1 0.30221320 0.61036693 0.51980185 1 C C10 1 0.55226051 0.69167328 0.93757913 1 C C11 1 -0.09472862 0.51183426 0.41185451 1 C C12 1 0.31037300 0.42385572 0.68835614 1 C C13 1 1.11085254 0.97075024 0.55003866 1

C-9630-678-28

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48859000 _cell_length_b 4.30632000 _cell_length_c 5.55782000 _cell_angle_alpha 130.19914000 _cell_angle_beta 77.05437000 _cell_angle_gamma 106.80342000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 43.49368324 _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 0.41716835 0.15451769 0.50795339 1 C C1 1 0.97909662 1.09183702 0.32049869 1 C C2 1 0.72960778 0.34197286 0.07038865 1 C C3 1 0.22928575 0.84171819 0.57043898 1 C C4 1 0.66748854 0.90466495 0.75787872 1 C C5 1 0.16746957 0.40432794 0.25786500 1 C C6 1 0.47926316 0.59210312 0.82057603 1 C C7 1 0.91723863 0.65470193 1.00802716 1

C-40110-5594-35

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47526000 _cell_length_b 4.24775000 _cell_length_c 4.24927000 _cell_angle_alpha 128.06032000 _cell_angle_beta 89.99130000 _cell_angle_gamma 89.99374000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 35.17779541 _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 0.01037890 0.17309214 0.63712014 1 C C1 1 0.51000942 0.56163099 0.24856244 1 C C2 1 1.01020450 0.01617539 0.20232980 1 C C3 1 1.01010163 0.58125283 0.04537995 1 C C4 1 0.51038531 0.96977928 0.65672819 1 C C5 1 0.51018054 0.12667388 0.09151458 1

C-34611-1398-68

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48720000 _cell_length_b 5.55983000 _cell_length_c 7.03157000 _cell_angle_alpha 90.00449000 _cell_angle_beta 90.00401000 _cell_angle_gamma 116.58936000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C16 _cell_volume 86.95155190 _cell_formula_units_Z 16 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C C0 1 1.00083943 0.50877639 0.81443662 1 C C1 1 0.75073102 0.75926722 1.06451435 1 C C2 1 0.75091862 0.75942737 0.56454217 1 C C3 1 0.25071611 0.75926582 -0.06097988 1 C C4 1 0.00112486 0.00989248 0.68908478 1 C C5 1 0.25077660 0.25920599 0.06428973 1 C C6 1 1.00101761 0.50890085 0.31440404 1 C C7 1 -0.24863340 0.25949007 0.43911108 1 C C8 1 0.00091659 0.00977489 0.18910880 1 C C9 1 0.50108930 1.00990183 0.31444302 1 C C10 1 0.75076232 0.25921173 0.93907067 1 C C11 1 0.50100164 0.50894640 0.68912809 1 C C12 1 0.50083046 0.50881369 0.18906608 1 C C13 1 0.50094792 0.00976454 0.81439121 1 C C14 1 0.25137690 0.25947701 0.56433242 1 C C15 1 0.25089272 0.75942622 0.43904803 1

C-13946-920-9

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.80037000 _cell_length_b 4.81376000 _cell_length_c 3.62571000 _cell_angle_alpha 112.14097000 _cell_angle_beta 90.47523000 _cell_angle_gamma 98.25732000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 44.69823724 _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 0.27723654 0.90402636 0.83735401 1 C C1 1 0.27577696 0.59613090 0.80168904 1 C C2 1 0.27636177 0.40470376 0.39672953 1 C C3 1 0.27589323 0.59629519 0.18345563 1 C C4 1 0.27668290 0.09564741 0.24227613 1 C C5 1 0.27748460 0.90430237 0.45593185 1

C-28222-3619-29

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.54818000 _cell_length_b 2.44063000 _cell_length_c 7.61044000 _cell_angle_alpha 71.98715000 _cell_angle_beta 116.78836000 _cell_angle_gamma 89.08769000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 39.50212342 _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 0.30385013 1.11226421 0.47649954 1 C C1 1 0.79983663 0.94921231 0.13895846 1 C C2 1 0.15931509 0.05354724 0.03513244 1 C C3 1 -0.17314441 0.28504718 0.80532985 1 C C4 1 0.65499003 0.89073052 0.69767761 1 C C5 1 1.13207543 0.71797864 0.36879110 1

C-57140-5474-30

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43152000 _cell_length_b 4.20623000 _cell_length_c 5.71575000 _cell_angle_alpha 96.10774000 _cell_angle_beta 79.21077000 _cell_angle_gamma 89.83010000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 57.08298626 _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 0.40328008 0.88625214 0.26231311 1 C C1 1 0.90308773 1.05341073 0.26409628 1 C C2 1 -0.09670958 0.38625270 0.26233527 1 C C3 1 0.71426582 0.80682037 0.76278097 1 C C4 1 0.21425548 0.30681980 0.76275881 1 C C5 1 0.40311951 0.55340770 0.26407136 1 C C6 1 0.21445817 0.63966177 0.76099780 1 C C7 1 0.71442639 0.13966480 0.76102272 1

C-137393-2973-40

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.53239000 _cell_length_b 4.40946000 _cell_length_c 10.91078000 _cell_angle_alpha 91.56891000 _cell_angle_beta 83.15899000 _cell_angle_gamma 91.22637000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C20 _cell_volume 120.90197090 _cell_formula_units_Z 20 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C C0 1 0.57054177 0.49717357 0.19769400 1 C C1 1 0.24196654 0.80413947 0.90866946 1 C C2 1 0.16611435 0.57649754 1.00464021 1 C C3 1 1.17686425 1.06005755 -0.00648358 1 C C4 1 1.13864710 0.10671582 0.65632714 1 C C5 1 0.51992667 0.00817872 0.30376712 1 C C6 1 0.79156096 0.73012316 0.83725664 1 C C7 1 0.51577155 0.68062693 0.30450861 1 C C8 1 0.44498042 0.18816780 0.41793150 1 C C9 1 0.52481422 0.61703400 0.65098604 1 C C10 1 0.57772869 0.17731218 0.19532875 1 C C11 1 0.98693468 0.78415249 0.70480368 1 C C12 1 0.70668455 0.37419057 0.83838789 1 C C13 1 0.46876893 0.69920943 0.52206320 1 C C14 1 0.47958259 0.51320540 0.41730884 1 C C15 1 -0.36221403 0.00949794 0.07392240 1 C C16 1 0.34043180 1.01300051 0.52366988 1 C C17 1 0.18587644 0.31898228 0.91714075 1 C C18 1 0.63095738 0.64861645 0.07870821 1 C C19 1 0.62925247 0.28918099 0.69729335 1

C-80144-1745-7

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.54967000 _cell_length_b 3.65184000 _cell_length_c 5.54622000 _cell_angle_alpha 94.64689000 _cell_angle_beta 76.63246000 _cell_angle_gamma 110.43294000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 47.08054198 _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 0.79727599 0.59079554 0.79106199 1 C C1 1 0.64201683 0.03305657 0.54209991 1 C C2 1 -0.23531577 0.77253161 1.03918195 1 C C3 1 0.39442814 0.03333154 0.03934468 1 C C4 1 0.49419369 0.40421327 0.21082125 1 C C5 1 0.60855402 0.21324074 0.79103541 1 C C6 1 1.01208930 0.77211906 0.54233285 1 C C7 1 0.91406892 0.40402397 0.37016105 1

C-41312-2882-19

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.53202000 _cell_length_b 2.45706000 _cell_length_c 6.86201000 _cell_angle_alpha 69.62264000 _cell_angle_beta 97.88753000 _cell_angle_gamma 88.44194000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 39.51115673 _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 0.86760592 0.72387521 0.79168564 1 C C1 1 0.22354697 0.06046332 0.45717588 1 C C2 1 1.11360085 0.29234930 0.22643787 1 C C3 1 0.76437991 0.95542089 0.56097197 1 C C4 1 0.92591400 0.11890434 0.89833322 1 C C5 1 0.05115284 0.89740843 0.12001911 1

C-126167-1633-8

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.82425000 _cell_length_b 3.72492000 _cell_length_c 3.64057000 _cell_angle_alpha 106.26070000 _cell_angle_beta 112.31943000 _cell_angle_gamma 117.56500000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 44.60199584 _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 0.60960683 0.68685867 1.09975968 1 C C1 1 0.41815334 0.68797108 0.69434027 1 C C2 1 0.91832992 0.68826081 0.75498315 1 C C3 1 0.60935266 0.68514621 0.47853440 1 C C4 1 0.91782557 0.68670605 0.13373917 1 C C5 1 0.10945617 -0.31436013 0.53912683 1

C-126183-8981-47

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.98518000 _cell_length_b 4.62387000 _cell_length_c 4.76167000 _cell_angle_alpha 100.90871000 _cell_angle_beta 73.90167000 _cell_angle_gamma 108.70066000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C14 _cell_volume 79.36497521 _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 0.62321381 0.71943332 1.07199692 1 C C1 1 0.70581614 0.19731524 0.45205071 1 C C2 1 0.55704647 0.00511927 0.70644348 1 C C3 1 -0.11320465 0.66831485 0.21038072 1 C C4 1 0.53962670 1.01153867 0.20235734 1 C C5 1 0.03152170 0.42376878 0.95210427 1 C C6 1 0.22742361 0.49476778 0.61758385 1 C C7 1 0.09637260 0.25589689 0.38527565 1 C C8 1 0.32316291 0.39331148 0.09099485 1 C C9 1 0.76394312 0.76422843 0.74690074 1 C C10 1 0.17410084 0.81772198 0.62963353 1 C C11 1 0.16133393 0.93425075 0.34857313 1 C C12 1 0.63132944 0.51177255 0.51940212 1 C C13 1 0.61133487 0.20940582 0.97318829 1

C-176656-6648-50

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48144000 _cell_length_b 4.21993000 _cell_length_c 3.68719000 _cell_angle_alpha 104.91167000 _cell_angle_beta 109.63934000 _cell_angle_gamma 89.94545000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 34.98417761 _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 0.40212946 0.07716433 0.23657794 1 C C1 1 0.62679510 0.28362648 0.68251178 1 C C2 1 0.20519497 0.15276615 0.83902115 1 C C3 1 0.66135613 0.64859617 0.75062734 1 C C4 1 0.08290643 0.77919114 0.59349743 1 C C5 1 0.88243091 0.85532612 1.19629626 1

C-126159-6870-22

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47226000 _cell_length_b 3.68146000 _cell_length_c 8.11336000 _cell_angle_alpha 66.22896000 _cell_angle_beta 89.90353000 _cell_angle_gamma 89.91854000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 67.57917990 _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 0.63988549 0.51955627 0.40319619 1 C C1 1 1.13986630 0.70360131 0.32138638 1 C C2 1 0.14058501 0.61658924 0.80473683 1 C C3 1 0.13977342 0.03978165 0.16941513 1 C C4 1 0.14038156 0.20727664 0.80769781 1 C C5 1 0.14025322 1.04175033 0.65860519 1 C C6 1 0.63999743 0.18204523 0.06612669 1 C C7 1 0.64007172 1.01658711 0.91703322 1 C C8 1 0.64011613 0.60732968 0.91998372 1 C C9 1 0.64035201 0.18370414 0.55531094 1

C-136219-6599-12

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.44928000 _cell_length_b 4.54351000 _cell_length_c 3.96345000 _cell_angle_alpha 86.67544000 _cell_angle_beta 90.01352000 _cell_angle_gamma 105.63407000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 42.39782073 _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 0.03475157 0.74837273 0.25744228 1 C C1 1 0.87899634 0.44019141 0.12066397 1 C C2 1 0.28509285 0.25124632 0.64075894 1 C C3 1 0.35132561 0.38393697 0.93352545 1 C C4 1 0.75562360 0.19241313 0.45600564 1 C C5 1 0.60243053 0.88374044 0.32288132 1

C-136214-3679-48

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.72819000 _cell_length_b 3.72736000 _cell_length_c 4.30150000 _cell_angle_alpha 54.72131000 _cell_angle_beta 54.72157000 _cell_angle_gamma 70.53288000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 39.83603105 _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 0.46604743 0.61296364 0.01589527 1 C C1 1 0.21578783 0.86295524 0.26604031 1 C C2 1 0.96592400 0.11295781 0.01606393 1 C C3 1 0.21566293 0.86288809 0.76617814 1 C C4 1 -0.03408659 0.61295727 0.76603012 1 C C5 1 0.46606230 0.11298374 0.26591543 1

C-13651-5621-26

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48628000 _cell_length_b 2.53213000 _cell_length_c 7.89219000 _cell_angle_alpha 98.58898000 _cell_angle_beta 99.08003000 _cell_angle_gamma 89.94664000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 48.50004597 _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 0.64503429 0.57789989 0.98116693 1 C C1 1 0.56103869 0.47942546 0.81004785 1 C C2 1 -0.04518732 0.87466475 0.59849483 1 C C3 1 0.25415934 0.18491269 0.20033313 1 C C4 1 0.00769617 0.42353172 0.70311167 1 C C5 1 0.81297469 0.24029988 0.31744186 1 C C6 1 0.86390053 0.78836566 0.42040987 1 C C7 1 0.19698962 0.63182484 0.08542127 1

C-102899-3014-19

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47287000 _cell_length_b 4.27341000 _cell_length_c 8.90597000 _cell_angle_alpha 75.76717000 _cell_angle_beta 73.87812000 _cell_angle_gamma 89.99686000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C16 _cell_volume 87.40263404 _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 0.61274197 0.70090963 0.45184715 1 C C1 1 -0.03108511 0.72550609 0.94019967 1 C C2 1 1.24474952 0.76108417 0.18793421 1 C C3 1 0.79587117 0.63287322 0.12162972 1 C C4 1 1.00527237 0.09037181 0.87830561 1 C C5 1 0.19500508 0.60692650 0.36951857 1 C C6 1 0.66963572 0.27045140 0.18811188 1 C C7 1 0.52892755 0.58695294 0.88111026 1 C C8 1 0.35275039 0.24245653 0.36930998 1 C C9 1 0.44119742 0.22219334 -0.05746367 1 C C10 1 0.72551403 0.04013427 0.63288452 1 C C11 1 0.71848519 0.67855538 0.69976860 1 C C12 1 0.30008546 0.54985735 0.63352385 1 C C13 1 0.24351135 1.12678007 0.12977164 1 C C14 1 0.18458048 0.18446642 0.69110710 1 C C15 1 -0.22938879 1.06544878 0.45153002 1

C-41312-2882-51

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43382000 _cell_length_b 4.88124000 _cell_length_c 5.54369000 _cell_angle_alpha 124.62502000 _cell_angle_beta 90.06196000 _cell_angle_gamma 119.89825000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 43.08973743 _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 0.21447125 0.55541645 0.82519226 1 C C1 1 0.21626460 0.55732848 0.23931695 1 C C2 1 0.27933114 0.12011663 0.31350884 1 C C3 1 0.57299196 0.41403313 0.25447839 1 C C4 1 0.57201909 0.41316841 0.66673930 1 C C5 1 0.50884126 0.84973049 0.17868087 1

C-107756-3646-5

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48451000 _cell_length_b 3.82420000 _cell_length_c 5.78576000 _cell_angle_alpha 89.88373000 _cell_angle_beta 64.51137000 _cell_angle_gamma 71.03498000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 46.31238692 _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 0.45321616 0.51856647 0.39926981 1 C C1 1 0.71286755 0.11550021 0.34199473 1 C C2 1 0.74050077 0.61282642 0.56424246 1 C C3 1 0.69755151 0.59258679 0.11956121 1 C C4 1 0.42593968 0.02093608 0.17695580 1 C C5 1 -0.24650399 0.26308941 0.72711844 1 C C6 1 0.47073188 0.04027424 0.62123534 1 C C7 1 0.41447354 0.37046299 1.01376342 1

C-57109-5472-29

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48448000 _cell_length_b 5.84235000 _cell_length_c 4.67834000 _cell_angle_alpha 43.96908000 _cell_angle_beta 105.40820000 _cell_angle_gamma 102.28238000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 45.42781902 _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 0.50324103 0.79077720 0.20206481 1 C C1 1 0.28899539 0.25485029 0.30890281 1 C C2 1 0.17624443 0.49704566 0.83971243 1 C C3 1 0.78967668 0.02897141 0.53661375 1 C C4 1 0.96002741 0.96064720 0.94610742 1 C C5 1 1.01953088 0.31641279 0.70600469 1 C C6 1 -0.32535623 0.72290802 0.61144124 1 C C7 1 0.44715762 0.43501254 0.44297294 1

C-152605-7685-40

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.42538000 _cell_length_b 4.21166000 _cell_length_c 4.21103000 _cell_angle_alpha 89.43616000 _cell_angle_beta 90.02415000 _cell_angle_gamma 89.97907000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 43.01305940 _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 0.28089161 1.06793497 0.40715593 1 C C1 1 0.78043911 0.15611700 0.91032663 1 C C2 1 0.78070442 0.21763488 0.25809724 1 C C3 1 0.78116789 0.56511745 0.31766658 1 C C4 1 0.28112430 0.72069264 0.34740063 1 C C5 1 0.28034056 0.12774706 0.75505479 1

C-41290-3170-47

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.60876000 _cell_length_b 3.67720000 _cell_length_c 4.58534000 _cell_angle_alpha 66.36283000 _cell_angle_beta 77.00707000 _cell_angle_gamma 90.02636000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 39.06202007 _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 0.74047776 0.08084021 0.88375314 1 C C1 1 0.55317137 0.41919681 0.20618991 1 C C2 1 -0.25998918 0.70560995 0.88428672 1 C C3 1 0.55275713 1.04457366 0.20577671 1 C C4 1 0.85540610 0.51040910 0.65100945 1 C C5 1 0.43559192 0.61637877 0.43832166 1

C-189705-3285-29

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43686000 _cell_length_b 4.89119000 _cell_length_c 6.54076000 _cell_angle_alpha 79.24320000 _cell_angle_beta 79.23218000 _cell_angle_gamma 60.06966000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 65.97247808 _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 0.49601433 0.45195671 0.20813641 1 C C1 1 0.39356403 0.88778768 0.53208090 1 C C2 1 0.20522864 0.40442453 0.88368684 1 C C3 1 0.53033379 0.95921438 0.13267676 1 C C4 1 0.74048704 0.53386091 0.54906103 1 C C5 1 0.42739991 0.39485879 0.45456970 1 C C6 1 0.18315403 0.31236888 0.11426668 1 C C7 1 0.18370427 0.79998674 0.14357931 1 C C8 1 0.74103169 0.04734540 0.51907684 1 C C9 1 0.72060038 0.44079779 0.78016232 1

C-40140-2962-15

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.27361000 _cell_length_b 3.26402000 _cell_length_c 3.63072000 _cell_angle_alpha 75.56247000 _cell_angle_beta 75.50717000 _cell_angle_gamma 80.87850000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 36.18237598 _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 0.61206043 0.55510757 0.23063221 1 C C1 1 0.88032555 0.50069949 0.84899588 1 C C2 1 0.46480899 0.12946831 0.46753926 1 C C3 1 0.25177966 0.91598058 0.23091072 1 C C4 1 0.82620696 0.76873989 0.46707335 1 C C5 1 0.19829341 1.18412736 0.84933680 1

C-136212-1087-2

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48184000 _cell_length_b 3.74033000 _cell_length_c 5.36984000 _cell_angle_alpha 134.23774000 _cell_angle_beta 90.00186000 _cell_angle_gamma 90.00063000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 35.71343989 _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 0.47595752 0.27790612 0.11126042 1 C C1 1 -0.02410861 0.06933670 0.40576227 1 C C2 1 0.47581801 0.71504713 0.81608819 1 C C3 1 0.97573531 0.47763756 0.81537510 1 C C4 1 0.97596104 0.50661622 0.11046482 1 C C5 1 0.47584843 0.30661768 0.40655549 1

C-172941-6659-15

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.46129000 _cell_length_b 3.35543000 _cell_length_c 4.48626000 _cell_angle_alpha 111.91502000 _cell_angle_beta 84.66378000 _cell_angle_gamma 104.44266000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 33.28700515 _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 0.20550672 0.33414689 0.11136919 1 C C1 1 -0.08567327 -0.08020934 0.55605010 1 C C2 1 0.62423229 1.06072605 0.11144325 1 C C3 1 0.41407202 0.81401831 0.34538777 1 C C4 1 0.12435015 0.40013963 0.78925255 1 C C5 1 0.70559399 0.67354316 0.78940764 1

C-72732-3061-23

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.68968000 _cell_length_b 2.47894000 _cell_length_c 6.27762000 _cell_angle_alpha 78.61388000 _cell_angle_beta 128.87234000 _cell_angle_gamma 70.36161000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 34.96990993 _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 0.73556666 0.58675900 -0.11828492 1 C C1 1 0.32662043 0.53898549 0.38585823 1 C C2 1 0.64887236 0.41512402 0.31051236 1 C C3 1 0.30071470 0.98636443 0.51686105 1 C C4 1 0.38751311 0.15716779 0.08803285 1 C C5 1 0.70981254 0.03419337 0.01262593 1

C-176685-9184-8

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.26988000 _cell_length_b 3.62922000 _cell_length_c 4.23507000 _cell_angle_alpha 131.56080000 _cell_angle_beta 84.74649000 _cell_angle_gamma 104.48759000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 36.21737602 _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 0.25361964 0.03637187 0.90649838 1 C C1 1 0.04056072 0.48595364 0.11915414 1 C C2 1 0.61393146 0.39635977 0.26731774 1 C C3 1 0.40229628 0.84643282 0.48027398 1 C C4 1 -0.01512397 0.60034596 0.85195865 1 C C5 1 0.66869746 0.28268724 0.53466070 1

C-41304-5896-26

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.01785000 _cell_length_b 3.32930000 _cell_length_c 6.14407000 _cell_angle_alpha 100.82237000 _cell_angle_beta 81.22437000 _cell_angle_gamma 135.36920000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 42.58116713 _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 0.26028811 0.55932546 0.31170148 1 C C1 1 0.59521765 1.22510778 0.64537622 1 C C2 1 0.37142916 0.44922235 0.08932240 1 C C3 1 -0.07247654 -0.10749567 -0.02146138 1 C C4 1 0.03879825 0.78210949 0.75619141 1 C C5 1 0.70389738 0.11623810 0.42258817 1

C-90821-8000-37

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.11664000 _cell_length_b 3.51299000 _cell_length_c 5.32020000 _cell_angle_alpha 117.18451000 _cell_angle_beta 60.27780000 _cell_angle_gamma 101.42066000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 59.39598260 _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 0.24127326 0.78412952 0.50650340 1 C C1 1 0.40824456 0.61726588 0.17346521 1 C C2 1 0.74090819 0.78430077 1.00670944 1 C C3 1 0.24091171 0.28432538 1.00673708 1 C C4 1 -0.09179997 1.11730274 0.17343940 1 C C5 1 0.74130826 0.28405993 0.50645915 1 C C6 1 0.40842573 0.11734541 0.67324032 1 C C7 1 0.90847587 0.61724458 0.67320131 1

C-113068-6749-18

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48171000 _cell_length_b 4.82746000 _cell_length_c 6.99795000 _cell_angle_alpha 99.32781000 _cell_angle_beta 79.78938000 _cell_angle_gamma 59.03460000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 67.48864750 _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 0.34034630 0.69002231 0.25871512 1 C C1 1 0.32004200 0.20168210 0.27605271 1 C C2 1 0.30116885 0.38358432 0.94989280 1 C C3 1 0.66725187 0.63158070 0.72572852 1 C C4 1 0.55064626 0.82588225 0.56929920 1 C C5 1 0.92464587 0.06256574 0.34616296 1 C C6 1 0.56195405 0.57922015 0.03687297 1 C C7 1 0.39390237 0.40433010 0.72591933 1 C C8 1 0.90590380 0.58092839 0.34548273 1 C C9 1 0.57801303 1.07284663 1.01818427 1 C C10 1 0.82302158 0.05357413 0.56948032 1 C C11 1 0.32212121 0.86387157 -0.05130495 1

C-40138-885-7

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.10377000 _cell_length_b 2.42945000 _cell_length_c 5.80368000 _cell_angle_alpha 80.97956000 _cell_angle_beta 93.27799000 _cell_angle_gamma 84.13727000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 42.87559155 _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 0.73898957 0.39060159 0.48148158 1 C C1 1 0.62965394 -0.05274059 0.36938017 1 C C2 1 0.40568899 1.05726793 0.14812934 1 C C3 1 0.29632250 0.61393381 0.03604207 1 C C4 1 -0.03704548 0.28059307 0.70273241 1 C C5 1 0.07232101 0.72392719 0.81481969 1

C-148242-4178-52

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.45206000 _cell_length_b 5.43999000 _cell_length_c 5.44030000 _cell_angle_alpha 83.58058000 _cell_angle_beta 90.00120000 _cell_angle_gamma 90.03507000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 72.11413485 _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 0.68226684 0.49785348 0.50345217 1 C C1 1 0.68231124 0.63389827 0.24856122 1 C C2 1 0.18155142 0.25439150 0.82095351 1 C C3 1 0.18241196 0.70304446 0.85400180 1 C C4 1 0.68170659 0.21794321 0.47118374 1 C C5 1 0.18154435 0.27812676 0.09099221 1 C C6 1 0.68252147 0.89785266 0.15090030 1 C C7 1 0.18229933 0.51496855 0.66585752 1 C C8 1 0.68169074 0.14828811 0.22063238 1 C C9 1 0.18209257 0.54808352 0.11458375 1 C C10 1 0.68153149 0.12045637 0.73511575 1 C C11 1 0.68253770 0.86560032 0.87122997 1

C-142798-9552-10

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.45692000 _cell_length_b 3.66319000 _cell_length_c 6.47564000 _cell_angle_alpha 107.00478000 _cell_angle_beta 79.04554000 _cell_angle_gamma 109.58558000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 52.23466328 _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 0.78657100 -0.23461344 0.27098501 1 C C1 1 0.05729944 0.88067291 0.84214474 1 C C2 1 0.84094961 0.24857660 0.64523495 1 C C3 1 0.06395038 0.64686946 0.59479656 1 C C4 1 0.28380702 0.27974538 0.79160050 1 C C5 1 0.68858480 0.80764214 0.50802128 1 C C6 1 0.33593126 0.75848453 0.16551484 1 C C7 1 0.43480249 0.72045183 -0.07113068 1

C-79899-8009-46

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.56789000 _cell_length_b 4.82244000 _cell_length_c 8.13017000 _cell_angle_alpha 98.63675000 _cell_angle_beta 71.18867000 _cell_angle_gamma 111.24181000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C18 _cell_volume 123.33067824 _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 0.33619406 0.81649961 0.60440908 1 C C1 1 0.25936667 0.58939873 0.72156147 1 C C2 1 0.49308635 0.18566888 0.29751737 1 C C3 1 0.41016135 0.71280312 0.43730118 1 C C4 1 0.79555656 0.50563269 0.84764983 1 C C5 1 0.54910562 0.69458661 0.83709069 1 C C6 1 0.57286199 0.18234921 0.82970823 1 C C7 1 0.41307743 0.39701330 0.43751676 1 C C8 1 0.61665772 0.25973132 0.11204043 1 C C9 1 0.84877349 1.01085138 0.82727543 1 C C10 1 0.29355583 0.08179242 0.01129746 1 C C11 1 0.26344087 0.74724786 0.01808815 1 C C12 1 0.87305501 0.06345411 1.02080177 1 C C13 1 0.47958269 0.89353558 0.29846022 1 C C14 1 0.29610195 1.09015203 0.70032049 1 C C15 1 0.57360577 0.78046460 0.11543763 1 C C16 1 0.81039581 0.56478696 0.04250901 1 C C17 1 0.33877303 0.34085690 0.60563930 1

C-41300-4225-18

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.42971000 _cell_length_b 2.42961000 _cell_length_c 8.69908000 _cell_angle_alpha 85.85481000 _cell_angle_beta 99.12458000 _cell_angle_gamma 59.99284000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 43.21129508 _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 0.71579144 1.05717947 0.37007215 1 C C1 1 0.04972667 0.39075839 0.36961035 1 C C2 1 0.85132435 0.68498572 0.70378677 1 C C3 1 0.12115564 0.89530206 0.03880838 1 C C4 1 0.51853860 0.35068652 0.70392875 1 C C5 1 0.78890120 0.56164754 0.03919059 1

C-92116-7433-18

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.70065000 _cell_length_b 4.82230000 _cell_length_c 4.18325000 _cell_angle_alpha 76.69013000 _cell_angle_beta 59.46493000 _cell_angle_gamma 99.08673000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 43.13841856 _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 0.05098205 0.55184779 0.42246703 1 C C1 1 0.45183438 0.74217861 1.01881192 1 C C2 1 0.66678482 0.55107655 0.80604171 1 C C3 1 1.00738204 1.24260624 0.45958799 1 C C4 1 0.60666330 0.05219328 0.86326103 1 C C5 1 0.39209621 0.24342123 0.07603853 1

C-148230-2113-7

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43881000 _cell_length_b 6.18985000 _cell_length_c 5.82043000 _cell_angle_alpha 57.33670000 _cell_angle_beta 77.87193000 _cell_angle_gamma 78.60618000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 71.93923590 _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 0.67049018 0.30427113 -0.00495983 1 C C1 1 0.00287915 0.24679795 0.38407833 1 C C2 1 0.09178916 0.38013583 0.07634668 1 C C3 1 0.45908397 0.78408178 0.93517334 1 C C4 1 0.46322183 0.19182204 0.51708902 1 C C5 1 0.37272737 0.06742110 0.82366201 1 C C6 1 1.00028985 0.66123429 -0.02430931 1 C C7 1 0.79418148 0.14897648 -0.10088843 1

C-53838-1497-38

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.31069000 _cell_length_b 3.39876000 _cell_length_c 5.33626000 _cell_angle_alpha 98.89240000 _cell_angle_beta 81.62575000 _cell_angle_gamma 87.40981000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 58.54968996 _cell_formula_units_Z 10 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C C0 1 1.13783115 0.19233963 0.20777857 1 C C1 1 0.02936500 0.26479657 0.94554170 1 C C2 1 0.88985118 0.76245636 0.53417555 1 C C3 1 0.76308554 0.06940186 0.38269690 1 C C4 1 0.55687055 0.45124217 0.53294880 1 C C5 1 0.47280769 0.85895743 0.21435875 1 C C6 1 0.34106906 0.52109682 0.80753878 1 C C7 1 -0.01712605 0.85221578 0.80766988 1 C C8 1 0.26440405 0.56421267 0.36415315 1 C C9 1 0.67600422 0.62635830 0.96237633 1

C-72726-1363-14

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43865000 _cell_length_b 4.23277000 _cell_length_c 6.52647000 _cell_angle_alpha 90.33628000 _cell_angle_beta 100.77841000 _cell_angle_gamma 89.99834000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 66.17812319 _cell_formula_units_Z 10 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C C0 1 1.03805053 0.76145232 0.57726827 1 C C1 1 0.15748271 0.15099613 0.82371071 1 C C2 1 0.82763823 0.64889424 0.14823933 1 C C3 1 0.15188736 0.80116180 0.80784476 1 C C4 1 0.69917988 0.64763890 0.90026501 1 C C5 1 0.86576916 0.31038890 0.21424942 1 C C6 1 0.66247483 0.30869541 0.83381648 1 C C7 1 0.48598221 0.76191501 0.47329283 1 C C8 1 0.37460352 0.80312180 0.24215348 1 C C9 1 0.37244456 0.15323498 0.22868341 1

C-184074-4085-25

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48464000 _cell_length_b 4.77639000 _cell_length_c 5.57879000 _cell_angle_alpha 77.33669000 _cell_angle_beta 63.53412000 _cell_angle_gamma 74.85940000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 56.80464391 _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 0.91744581 0.77447248 0.22228610 1 C C1 1 0.73357015 0.90821509 0.83833815 1 C C2 1 0.67024262 0.69144907 0.51156645 1 C C3 1 0.41578209 0.95077832 0.13520568 1 C C4 1 0.85394008 0.55788515 0.89596420 1 C C5 1 0.17157823 0.51530724 0.59911149 1 C C6 1 0.20853494 0.50426236 0.06791628 1 C C7 1 1.13680508 0.23141933 0.27425834 1 C C8 1 0.37868179 -0.03772638 0.66624507 1 C C9 1 0.44948670 0.23433214 0.46058895 1

C-80199-6032-61

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47155000 _cell_length_b 4.17053000 _cell_length_c 6.64904000 _cell_angle_alpha 96.25159000 _cell_angle_beta 90.10750000 _cell_angle_gamma 91.29457000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 68.11053231 _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 0.51042258 0.28234241 0.64060595 1 C C1 1 1.15257233 0.21117525 0.95112802 1 C C2 1 0.84076169 0.76184506 0.52984823 1 C C3 1 0.67358549 0.88754490 0.15839216 1 C C4 1 1.01279871 0.40726698 0.54435732 1 C C5 1 0.20564838 0.87720876 0.84567179 1 C C6 1 0.15768614 0.41458908 0.31583749 1 C C7 1 0.68863506 0.63878894 0.30796948 1 C C8 1 0.17015052 0.11238730 0.16661681 1 C C9 1 0.68746547 0.72993426 0.92942320 1 C C10 1 0.63839392 0.37281299 0.87887735 1 C C11 1 0.35065681 0.92006076 0.62509250 1

C-28228-7733-49

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47773000 _cell_length_b 2.47765000 _cell_length_c 6.31072000 _cell_angle_alpha 78.67938000 _cell_angle_beta 78.66947000 _cell_angle_gamma 59.98524000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 32.67210379 _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 0.39996224 0.47382515 0.74180505 1 C C1 1 -0.04667194 1.02910220 0.07706160 1 C C2 1 1.09507153 0.16827939 0.65881430 1 C C3 1 0.87097367 -0.05464605 0.32822980 1 C C4 1 0.31476284 0.39028345 0.99282330 1 C C5 1 0.17713506 0.25070316 0.41172775 1

C-157701-8688-12

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.51238000 _cell_length_b 4.19088000 _cell_length_c 4.19305000 _cell_angle_alpha 58.70282000 _cell_angle_beta 72.25311000 _cell_angle_gamma 72.24882000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 35.34210614 _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 0.22657176 0.13186599 0.51515700 1 C C1 1 0.22658586 0.46261671 0.18427805 1 C C2 1 0.03623939 0.80690140 0.22802851 1 C C3 1 0.42183196 0.41868850 0.84000838 1 C C4 1 1.03621065 0.17552367 0.85934654 1 C C5 1 0.42186088 0.78740812 0.47115592 1

C-193950-5354-49

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48087000 _cell_length_b 3.68887000 _cell_length_c 4.21808000 _cell_angle_alpha 75.23171000 _cell_angle_beta 89.94894000 _cell_angle_gamma 70.36868000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 35.00475437 _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 0.16743356 0.88067454 0.67345507 1 C C1 1 0.70904426 0.79571502 0.17719417 1 C C2 1 -0.09253033 0.39794551 0.10162579 1 C C3 1 0.38857356 0.43573517 0.87954518 1 C C4 1 0.58915720 0.03747106 0.80446580 1 C C5 1 0.13040515 0.95259650 0.30813149 1

C-148275-4529-49

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.27435000 _cell_length_b 4.26117000 _cell_length_c 2.53903000 _cell_angle_alpha 89.97605000 _cell_angle_beta 76.44215000 _cell_angle_gamma 66.16682000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 50.45757058 _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 0.31817188 0.81422841 0.11822559 1 C C1 1 0.31809949 0.13828935 0.11821712 1 C C2 1 0.88249829 0.38027851 0.83494388 1 C C3 1 0.56303187 0.51506749 0.99275865 1 C C4 1 0.88253248 0.00802056 0.83502777 1 C C5 1 0.56305238 0.19245629 -0.00710242 1 C C6 1 0.03019452 0.43802191 0.26206930 1 C C7 1 0.03020620 0.80246838 1.26224661 1

C-145335-4867-32

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.46675000 _cell_length_b 5.68570000 _cell_length_c 5.68682000 _cell_angle_alpha 120.00993000 _cell_angle_beta 90.01212000 _cell_angle_gamma 90.00233000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 69.06622369 _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 0.81524082 0.31333868 0.44506295 1 C C1 1 1.31502578 -0.01969133 0.51701549 1 C C2 1 0.31519443 0.22639254 0.27173174 1 C C3 1 -0.18469673 0.79036812 -0.07741633 1 C C4 1 0.81538067 0.63168490 0.60440800 1 C C5 1 0.31538208 -0.03626101 0.00964699 1 C C6 1 0.31485650 0.71752412 0.25485712 1 C C7 1 0.81473900 0.63089284 0.08158684 1 C C8 1 0.31525610 0.71819869 0.51755477 1 C C9 1 0.31484945 0.22578219 0.00897218 1 C C10 1 -0.18525263 0.31241535 0.92217510 1 C C11 1 0.81508011 0.15365560 0.60385074 1

C-57111-4456-9

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.42652000 _cell_length_b 4.15033000 _cell_length_c 6.51113000 _cell_angle_alpha 67.79648000 _cell_angle_beta 79.10401000 _cell_angle_gamma 89.91736000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 59.43887640 _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 0.17426589 0.55229992 0.57183845 1 C C1 1 1.14714022 0.17687810 0.61412966 1 C C2 1 0.68843741 0.72430170 0.54269547 1 C C3 1 0.37327410 0.48058855 0.15774692 1 C C4 1 -0.17718918 0.34030428 0.25947499 1 C C5 1 1.02494923 0.93054321 0.85580974 1 C C6 1 0.47414323 0.78802185 0.95647068 1 C C7 1 0.70486619 0.09901380 0.50124919 1

C-47650-9988-29

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48742000 _cell_length_b 5.74900000 _cell_length_c 6.86493000 _cell_angle_alpha 96.64966000 _cell_angle_beta 71.67372000 _cell_angle_gamma 90.47471000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C16 _cell_volume 92.52258090 _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 0.48391697 0.68985463 1.18201377 1 C C1 1 0.53354285 -0.09053181 0.60465235 1 C C2 1 0.19009098 0.34001317 0.05820036 1 C C3 1 1.08491590 1.05454692 0.55605907 1 C C4 1 0.29794599 0.64188978 0.85582268 1 C C5 1 0.62081494 0.63134717 0.50582425 1 C C6 1 0.47806636 0.46057569 0.68057194 1 C C7 1 0.72185524 -0.00776792 0.95083533 1 C C8 1 0.77840291 0.24569905 0.93808832 1 C C9 1 0.10785405 0.59131696 0.06278478 1 C C10 1 0.48766742 0.93986416 0.17186634 1 C C11 1 0.23082192 0.57426354 0.37693676 1 C C12 1 0.26405646 0.10972015 0.33613560 1 C C13 1 0.18759957 0.32482170 0.27898454 1 C C14 1 -0.03498737 0.29953414 0.70281804 1 C C15 1 0.32032501 0.88592148 0.83561908 1

C-73639-7493-53

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.44894000 _cell_length_b 6.82897000 _cell_length_c 8.86916000 _cell_angle_alpha 54.60194000 _cell_angle_beta 73.88827000 _cell_angle_gamma 79.62090000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C16 _cell_volume 116.12251757 _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 0.40258282 0.71785639 0.54982946 1 C C1 1 0.44529588 0.90251183 -0.08129406 1 C C2 1 0.02060142 0.27746141 1.15819648 1 C C3 1 0.36180875 -0.00237878 0.45603256 1 C C4 1 0.60152616 0.00264760 0.71432723 1 C C5 1 0.87350455 0.86337257 1.01023006 1 C C6 1 0.91269221 0.11157711 0.34816989 1 C C7 1 -0.28330473 0.77659669 0.20440455 1 C C8 1 1.03275051 0.37895685 0.59068967 1 C C9 1 0.14531599 0.73777807 0.29572992 1 C C10 1 0.55674844 0.26393219 0.62498788 1 C C11 1 1.19162510 -0.07337926 0.66291782 1 C C12 1 0.23471889 0.64693308 0.75658942 1 C C13 1 0.68578798 0.53223506 0.86402878 1 C C14 1 0.58114854 0.36450964 1.05370965 1 C C15 1 0.99135909 0.64069954 0.49944149 1

C-9606-4988-3

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48510000 _cell_length_b 4.68190000 _cell_length_c 4.08612000 _cell_angle_alpha 96.67274000 _cell_angle_beta 90.00954000 _cell_angle_gamma 74.58770000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 45.49838543 _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 0.70497607 0.67569455 0.66239279 1 C C1 1 0.76243594 0.56048001 0.30657129 1 C C2 1 0.43517698 0.21721437 0.60025270 1 C C3 1 0.21881876 0.64621229 0.13585971 1 C C4 1 0.04776248 0.98714833 0.06855076 1 C C5 1 0.54683443 0.98924077 0.84181319 1 C C6 1 0.27809633 0.53072619 0.78025530 1 C C7 1 -0.06602379 0.21960209 0.37439306 1

C-73615-2489-55

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48435000 _cell_length_b 3.82321000 _cell_length_c 5.78594000 _cell_angle_alpha 89.99396000 _cell_angle_beta 115.49084000 _cell_angle_gamma 71.04181000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 46.28092443 _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 0.55221701 0.72122266 0.56667251 1 C C1 1 0.27082327 0.49852019 0.67312747 1 C C2 1 0.59758546 0.74085166 1.12205930 1 C C3 1 0.61052056 0.39149890 0.95949873 1 C C4 1 0.28297278 0.14905787 0.51059260 1 C C5 1 0.30947218 0.64666517 0.28710595 1 C C6 1 0.32767520 0.16933995 1.06576217 1 C C7 1 0.57013414 0.24313981 0.34537376 1

C-101135-8572-66

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47972000 _cell_length_b 6.13672000 _cell_length_c 8.44476000 _cell_angle_alpha 68.02675000 _cell_angle_beta 76.56602000 _cell_angle_gamma 68.81960000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C18 _cell_volume 110.41826681 _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 0.49186954 0.89755637 0.27417277 1 C C1 1 0.47253365 0.46824585 0.90646429 1 C C2 1 1.10448297 0.33009509 0.86840924 1 C C3 1 -0.15864634 0.88963197 -0.04052298 1 C C4 1 0.28173116 -0.02941383 0.43691184 1 C C5 1 0.75678946 -0.09194712 0.53727026 1 C C6 1 0.16311195 0.76752063 0.80840916 1 C C7 1 0.78386189 0.38839379 0.59453950 1 C C8 1 0.86294222 0.64134536 0.10249269 1 C C9 1 0.86502297 0.43804960 0.40868791 1 C C10 1 1.18633346 1.03998234 0.98152709 1 C C11 1 0.48536858 0.49611023 0.07926643 1 C C12 1 0.24656810 0.36219341 0.67989453 1 C C13 1 0.69101527 0.82823894 0.70705283 1 C C14 1 0.10898257 0.24098717 0.33252385 1 C C15 1 0.67434894 0.26190139 0.21920723 1 C C16 1 0.71187477 0.64749217 0.28106275 1 C C17 1 0.96804534 0.02615105 0.17434783 1

C-90863-258-9

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.42774000 _cell_length_b 6.02811000 _cell_length_c 5.71094000 _cell_angle_alpha 41.66378000 _cell_angle_beta 77.54088000 _cell_angle_gamma 78.27273000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 54.13650390 _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 1.11932294 0.12278403 0.53016378 1 C C1 1 0.79087346 0.36155822 -0.05197170 1 C C2 1 0.09406080 0.49125209 0.21186458 1 C C3 1 0.33476393 0.20231631 1.01961690 1 C C4 1 0.96008870 0.71721553 0.25227000 1 C C5 1 0.63309089 0.95519870 0.66819597 1 C C6 1 0.65751990 0.58758403 -0.01182773 1 C C7 1 0.41656527 -0.12337230 0.18003801 1

C-189742-1338-13

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48531000 _cell_length_b 5.69768000 _cell_length_c 5.12733000 _cell_angle_alpha 110.85860000 _cell_angle_beta 89.95598000 _cell_angle_gamma 115.88437000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 59.99855906 _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 0.17533187 0.90272520 0.29179732 1 C C1 1 0.39752591 0.62681237 0.83672004 1 C C2 1 0.66735710 0.89501125 0.10467458 1 C C3 1 0.08396088 0.31298460 0.41900213 1 C C4 1 0.48559847 0.21503294 0.51649503 1 C C5 1 0.93199947 0.65961480 0.37845247 1 C C6 1 0.39430837 0.62281851 0.52983133 1 C C7 1 0.62552927 0.35402482 0.07240223 1 C C8 1 0.71137542 0.44034563 0.82911168 1 C C9 1 0.97377363 0.20259129 0.10886089 1

C-57142-7457-49

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.10889000 _cell_length_b 5.17100000 _cell_length_c 3.32472000 _cell_angle_alpha 82.50147000 _cell_angle_beta 102.87024000 _cell_angle_gamma 120.96663000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 59.03953890 _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 0.35102698 0.75915433 0.95062886 1 C C1 1 1.03548733 0.44914788 -0.05391298 1 C C2 1 0.72002159 0.89514375 0.18263666 1 C C3 1 -0.15142617 0.73388722 0.47230366 1 C C4 1 0.03464527 0.20547281 0.18691558 1 C C5 1 0.35300250 0.21091923 0.49847197 1 C C6 1 0.71858267 0.44374350 0.63295855 1 C C7 1 0.22336583 -0.07975692 0.65765038 1

C-76016-983-55

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.39843000 _cell_length_b 3.25864000 _cell_length_c 4.66550000 _cell_angle_alpha 110.10791000 _cell_angle_beta 89.99733000 _cell_angle_gamma 89.99867000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 48.51769305 _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 0.14203754 0.77966729 0.13003882 1 C C1 1 0.47160286 0.13384333 0.14174482 1 C C2 1 0.47163027 0.14042911 0.79766333 1 C C3 1 0.14229801 0.49321718 0.80892075 1 C C4 1 0.85539484 0.14063704 0.29768018 1 C C5 1 0.18477356 0.49343287 0.30890260 1 C C6 1 0.85548077 1.13371265 0.64177340 1 C C7 1 0.18506455 0.77946013 0.63004399 1

C-92111-7590-9

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43191000 _cell_length_b 3.95964000 _cell_length_c 4.68163000 _cell_angle_alpha 84.29499000 _cell_angle_beta 105.55702000 _cell_angle_gamma 89.69127000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 43.19081461 _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 0.66501838 0.61608245 0.65047685 1 C C1 1 -0.00081823 0.28066296 0.31842763 1 C C2 1 0.88562191 0.06288927 0.09376722 1 C C3 1 0.33125604 0.95011456 0.98326574 1 C C4 1 0.21952625 -0.27196715 0.76135253 1 C C5 1 0.55366856 0.39260082 0.42941222 1

C-130516-3871-2

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.54904000 _cell_length_b 2.43780000 _cell_length_c 6.91334000 _cell_angle_alpha 70.12394000 _cell_angle_beta 99.99125000 _cell_angle_gamma 87.66755000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 39.55689206 _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 0.44418671 0.21429083 0.02652462 1 C C1 1 0.60910316 0.38812590 0.35609022 1 C C2 1 0.55516410 -0.00521258 0.24825649 1 C C3 1 0.39193340 0.82050902 -0.08114765 1 C C4 1 0.72436229 0.15831355 0.58550564 1 C C5 1 0.27782754 0.05119677 0.68949678 1

C-107758-6639-25

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.69562000 _cell_length_b 4.68937000 _cell_length_c 4.52646000 _cell_angle_alpha 85.34958000 _cell_angle_beta 105.09404000 _cell_angle_gamma 74.25352000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 52.45696549 _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 -0.02722316 0.16550604 0.49120185 1 C C1 1 0.36903525 0.88641559 -0.02584846 1 C C2 1 0.77342796 0.31176647 0.16784345 1 C C3 1 -0.05295175 0.64820229 0.52071290 1 C C4 1 0.67318671 0.64497869 0.20137278 1 C C5 1 0.26815657 0.21961436 1.00775917 1 C C6 1 0.09709586 0.88182908 0.65451534 1 C C7 1 1.07107625 0.36411878 0.68383337 1

C-142757-9743-32

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.42055000 _cell_length_b 4.80269000 _cell_length_c 3.42617000 _cell_angle_alpha 108.68859000 _cell_angle_beta 91.03819000 _cell_angle_gamma 108.64322000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 50.06153228 _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 0.75531510 0.08635819 -0.02573751 1 C C1 1 0.93462656 0.73135970 0.50538632 1 C C2 1 0.61058911 0.73133307 0.82935611 1 C C3 1 0.25518850 0.58627932 0.47434558 1 C C4 1 0.11072072 0.23127584 0.32924996 1 C C5 1 0.08023758 0.08638590 0.64940937 1 C C6 1 0.43475165 0.23143149 1.00528631 1 C C7 1 0.58012328 0.58644738 0.14951486 1

C-172943-9308-9

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48766000 _cell_length_b 2.48728000 _cell_length_c 6.09128000 _cell_angle_alpha 89.99021000 _cell_angle_beta 89.99485000 _cell_angle_gamma 60.00163000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 32.64089230 _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 0.04441202 0.85158008 0.52156834 1 C C1 1 0.71107869 0.51824674 0.18823501 1 C C2 1 0.37791585 0.18489986 0.60510459 1 C C3 1 0.71124918 0.51823319 -0.06156207 1 C C4 1 0.37774535 0.18491341 0.85490167 1 C C5 1 0.04458251 -0.14843348 0.27177126 1

C-41276-8743-6

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47765000 _cell_length_b 2.47837000 _cell_length_c 6.31089000 _cell_angle_alpha 89.99184000 _cell_angle_beta 101.33657000 _cell_angle_gamma 120.03429000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 32.67318658 _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 0.36019530 -0.04283104 -0.10004019 1 C C1 1 -0.08688229 0.73311473 0.23123300 1 C C2 1 0.30210940 0.42842927 0.31459767 1 C C3 1 0.19258111 0.87550586 0.64900020 1 C C4 1 0.46998569 0.51421288 0.56546515 1 C C5 1 0.74904029 0.65075850 0.98360087 1

C-130518-7047-45

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.44630000 _cell_length_b 4.56651000 _cell_length_c 6.24455000 _cell_angle_alpha 87.90663000 _cell_angle_beta 78.64242000 _cell_angle_gamma 105.53154000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 65.59983329 _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 0.85320832 0.43595275 0.64919470 1 C C1 1 0.04482669 1.01558042 0.83828387 1 C C2 1 0.43115426 0.16572700 0.22542704 1 C C3 1 0.63633569 0.68703670 0.33482953 1 C C4 1 0.63870718 0.48476742 0.12295499 1 C C5 1 0.24699270 0.34896375 0.77213108 1 C C6 1 1.03202922 0.60013007 0.45681484 1 C C7 1 0.24204422 0.55049020 0.98254132 1 C C8 1 0.45376927 0.86967338 0.88037564 1 C C9 1 0.83937685 0.02059561 0.26955598 1

C-106857-1903-36

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47364000 _cell_length_b 4.80276000 _cell_length_c 4.80293000 _cell_angle_alpha 52.93145000 _cell_angle_beta 75.07918000 _cell_angle_gamma 75.07178000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 43.60431773 _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 0.24857053 0.65477766 0.26177949 1 C C1 1 1.18628304 0.05117341 0.99120502 1 C C2 1 -0.25142947 0.15477766 0.76177949 1 C C3 1 0.99865461 0.23814561 0.17840875 1 C C4 1 0.68628304 0.55117341 0.49120502 1 C C5 1 0.49865461 0.73814561 0.67840875 1 C C6 1 0.43619896 0.46780546 0.07457576 1 C C7 1 -0.06380104 0.96780546 0.57457576 1

C-170902-8935-55

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43107000 _cell_length_b 4.20474000 _cell_length_c 6.14843000 _cell_angle_alpha 65.73367000 _cell_angle_beta 87.95762000 _cell_angle_gamma 89.93635000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 57.25358125 _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 0.72265117 0.63818159 0.61499503 1 C C1 1 0.80351829 0.63099708 0.11566052 1 C C2 1 0.80344638 -0.03700508 0.11698405 1 C C3 1 0.22257926 0.47017943 0.61631856 1 C C4 1 0.22265117 0.13818159 0.61499503 1 C C5 1 0.30344638 0.46299492 0.11698405 1 C C6 1 0.72257926 -0.02982057 0.61631856 1 C C7 1 0.30351829 1.13099708 0.11566052 1

C-9632-1856-26

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48447000 _cell_length_b 4.08577000 _cell_length_c 4.67890000 _cell_angle_alpha 96.66507000 _cell_angle_beta 105.39543000 _cell_angle_gamma 90.00701000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 45.45787711 _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 1.05715621 1.13191964 0.95644082 1 C C1 1 0.90045541 -0.04821143 0.64250126 1 C C2 1 0.84432582 0.59586056 0.52665737 1 C C3 1 0.32866777 0.07061214 0.49811596 1 C C4 1 0.55614191 0.35878289 0.95398573 1 C C5 1 0.67485061 0.66498103 0.18628093 1 C C6 1 0.38632698 0.42604087 0.61243862 1 C C7 1 0.17367170 0.88991730 1.18424782 1

C-96696-5300-44

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48763000 _cell_length_b 3.51630000 _cell_length_c 4.30545000 _cell_angle_alpha 65.90522000 _cell_angle_beta 73.17821000 _cell_angle_gamma 90.00482000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 32.60578828 _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 0.59014665 0.73445188 0.02253553 1 C C1 1 0.25681332 0.40111855 0.68920220 1 C C2 1 0.75677895 0.65062812 0.68944410 1 C C3 1 0.42344561 0.31729479 0.35611077 1 C C4 1 1.09011228 -0.01603855 0.02277743 1 C C5 1 -0.07652001 0.06778521 0.35586887 1

C-76008-2415-49

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48570000 _cell_length_b 5.30056000 _cell_length_c 4.06393000 _cell_angle_alpha 104.08461000 _cell_angle_beta 90.06435000 _cell_angle_gamma 117.76133000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 45.54647957 _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 0.32784888 0.86875441 0.74058651 1 C C1 1 0.10393090 0.64468426 0.94261198 1 C C2 1 0.59917012 0.63969564 0.16820659 1 C C3 1 0.79445420 0.33682958 0.71091702 1 C C4 1 0.63521409 0.17703469 0.97483569 1 C C5 1 0.24989007 0.29228271 0.17632776 1 C C6 1 0.18056029 0.22261859 0.50952903 1 C C7 1 -0.16680704 0.87420313 0.51644272 1

C-176683-1873-25

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.22181000 _cell_length_b 3.64291000 _cell_length_c 4.26956000 _cell_angle_alpha 63.08212000 _cell_angle_beta 101.27342000 _cell_angle_gamma 91.90540000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 43.73195628 _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 1.06869359 0.81920620 0.73848980 1 C C1 1 0.76301247 0.47364785 0.43064485 1 C C2 1 0.26108975 0.41330224 0.93141620 1 C C3 1 0.57099971 0.26016847 0.23720944 1 C C4 1 0.76335463 0.85424975 0.43006197 1 C C5 1 0.06900275 0.19965669 0.73812775 1

C-113050-8539-46

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.70239000 _cell_length_b 4.45988000 _cell_length_c 4.28218000 _cell_angle_alpha 68.71119000 _cell_angle_beta 97.12985000 _cell_angle_gamma 61.19894000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 53.72212476 _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 0.71029116 0.76744424 0.34210087 1 C C1 1 0.57277062 0.48910029 0.42072270 1 C C2 1 0.17425980 0.78917948 0.75992840 1 C C3 1 0.36280344 0.14383768 1.17678480 1 C C4 1 0.11935894 0.75734957 0.42312640 1 C C5 1 0.90037765 0.12143447 0.75896323 1 C C6 1 0.95456092 0.15308599 0.09582301 1 C C7 1 0.50125019 0.42160638 0.09812389 1

C-172947-5402-4

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.68983000 _cell_length_b 2.48186000 _cell_length_c 4.84698000 _cell_angle_alpha 104.85416000 _cell_angle_beta 68.40515000 _cell_angle_gamma 70.34760000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 35.01382387 _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 -0.17164763 1.18945765 1.12059552 1 C C1 1 0.48544241 0.21166563 0.82325019 1 C C2 1 0.30172985 0.91443664 0.04550887 1 C C3 1 0.95895572 0.93756725 0.74788525 1 C C4 1 0.24693765 0.22758925 0.61677700 1 C C5 1 0.54067480 0.89808898 0.25166737 1

C-40128-4097-1

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.42575000 _cell_length_b 4.21814000 _cell_length_c 5.96349000 _cell_angle_alpha 135.02559000 _cell_angle_beta 90.13220000 _cell_angle_gamma 89.92705000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 43.12779553 _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 0.14272237 -0.16961235 1.05356395 1 C C1 1 0.14250021 1.23797725 0.40156463 1 C C2 1 0.64256748 0.64591399 0.89775046 1 C C3 1 0.14280433 0.64615408 0.46198591 1 C C4 1 0.64306536 0.23794764 0.54983439 1 C C5 1 0.64287225 0.83006838 0.48981535 1

C-41318-6901-47

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.22849000 _cell_length_b 2.46910000 _cell_length_c 5.19132000 _cell_angle_alpha 89.99833000 _cell_angle_beta 89.86603000 _cell_angle_gamma 112.45388000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 38.24498590 _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 0.09033785 0.92954200 0.38902067 1 C C1 1 0.08837034 0.42837763 0.98031153 1 C C2 1 0.45043593 0.60993360 0.76111129 1 C C3 1 0.72710585 0.24755133 0.76126689 1 C C4 1 0.08857406 0.92848358 0.13302520 1 C C5 1 0.09032407 0.42953876 0.54171382 1

C-34606-3915-48

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.79072000 _cell_length_b 2.98210000 _cell_length_c 4.41410000 _cell_angle_alpha 112.87889000 _cell_angle_beta 95.49291000 _cell_angle_gamma 73.17960000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 55.60467639 _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 0.17189648 0.54670894 0.72456840 1 C C1 1 0.94541245 0.63771483 0.22394965 1 C C2 1 0.94834664 0.50677736 0.87308368 1 C C3 1 0.68846360 0.39466782 0.71136709 1 C C4 1 0.43331624 1.03424194 0.21127684 1 C C5 1 0.68732792 0.01898596 0.38716851 1 C C6 1 0.17499500 0.41675554 0.37371153 1 C C7 1 0.43251518 0.65534051 -0.11239940 1

C-113050-8539-33

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.48431000 _cell_length_b 4.08914000 _cell_length_c 4.67476000 _cell_angle_alpha 96.68910000 _cell_angle_beta 74.58322000 _cell_angle_gamma 89.99211000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 45.44502502 _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 0.19751526 0.88758949 0.46998003 1 C C1 1 0.92758954 0.82612695 0.01115291 1 C C2 1 0.58118614 0.42033117 0.69845478 1 C C3 1 0.86817252 0.18164245 0.12610802 1 C C4 1 0.69827590 0.11420125 0.46800213 1 C C5 1 0.35569512 0.70810342 0.15508755 1 C C6 1 0.41009461 0.35237401 0.04021685 1 C C7 1 0.08269361 0.64513657 0.69624463 1

C-80168-1847-46

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.46826000 _cell_length_b 4.26004000 _cell_length_c 6.53308000 _cell_angle_alpha 103.03863000 _cell_angle_beta 79.13240000 _cell_angle_gamma 89.99909000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C12 _cell_volume 65.65824527 _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 -0.13704126 0.66273099 0.99573366 1 C C1 1 0.27439812 0.01264932 0.75572111 1 C C2 1 0.85877429 0.52032465 0.75520080 1 C C3 1 0.45961102 0.19993777 0.10495703 1 C C4 1 0.06084028 0.70840811 0.34593083 1 C C5 1 0.82650256 0.15701963 0.67622212 1 C C6 1 0.50811032 0.57369518 0.43124754 1 C C7 1 0.30694705 0.56554727 0.10516525 1 C C8 1 0.38927458 0.65482009 0.66956624 1 C C9 1 0.47708565 0.21658826 0.34517866 1 C C10 1 1.01516372 0.02833814 -0.00451524 1 C C11 1 0.95179526 0.07127819 0.42397391 1

C-13937-9715-40

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.42434000 _cell_length_b 4.84717000 _cell_length_c 4.20094000 _cell_angle_alpha 92.06587000 _cell_angle_beta 89.99214000 _cell_angle_gamma 120.05028000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C6 _cell_volume 42.69363294 _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 1.13693467 0.91040830 0.96844388 1 C C1 1 0.72843611 0.50464088 0.37479397 1 C C2 1 0.72866032 0.00378284 0.46790532 1 C C3 1 0.67007981 -0.05734357 0.81425166 1 C C4 1 0.07633607 0.85125064 0.31506013 1 C C5 1 0.07408251 0.35062400 0.40896413 1

C-13691-2934-59

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.49423000 _cell_length_b 3.42074000 _cell_length_c 7.20663000 _cell_angle_alpha 61.77737000 _cell_angle_beta 80.00348000 _cell_angle_gamma 68.59959000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 50.44247600 _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 0.71738232 0.98260078 0.49990234 1 C C1 1 -0.09537824 0.21046122 0.89432165 1 C C2 1 0.12909692 0.81805414 0.83944305 1 C C3 1 0.90704927 0.76328727 0.33916756 1 C C4 1 0.31980087 0.04271501 0.23368803 1 C C5 1 0.31736642 0.27868084 0.99980927 1 C C6 1 0.13099447 0.26122209 0.39453425 1 C C7 1 0.71623497 0.74986634 0.73375625 1

C-170888-2365-60

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.47589000 _cell_length_b 4.18359000 _cell_length_c 4.79151000 _cell_angle_alpha 64.12831000 _cell_angle_beta 89.99780000 _cell_angle_gamma 89.99359000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 44.65664105 _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 0.16945188 1.11502925 0.42375414 1 C C1 1 0.66956938 0.50139151 0.91155273 1 C C2 1 0.66938326 0.69200175 0.26946797 1 C C3 1 1.16921562 0.07837716 0.75763222 1 C C4 1 0.66923696 0.87156279 0.91221925 1 C C5 1 0.16939009 0.74432278 0.42469446 1 C C6 1 0.66944330 0.32221695 0.26861324 1 C C7 1 0.16946381 0.44801252 0.75785639 1

C-134219-5441-34

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.51614000 _cell_length_b 5.05449000 _cell_length_c 3.94114000 _cell_angle_alpha 88.23298000 _cell_angle_beta 99.88726000 _cell_angle_gamma 110.90966000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C8 _cell_volume 46.10111524 _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 0.02899531 0.32799068 0.05304093 1 C C1 1 -0.07370495 0.04394216 0.23778952 1 C C2 1 0.90370131 0.54113083 0.52322864 1 C C3 1 0.24888430 0.80120617 0.72675297 1 C C4 1 0.81134137 0.29887723 0.68265457 1 C C5 1 0.78801726 0.79612518 0.96799113 1 C C6 1 0.68555760 0.51220748 0.15349898 1 C C7 1 0.46549140 0.03882786 0.47884216 1

C-13913-1160-5

# generated using pymatgen data_C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.50922000 _cell_length_b 5.57203000 _cell_length_c 4.67509000 _cell_angle_alpha 84.38590000 _cell_angle_beta 90.01136000 _cell_angle_gamma 63.24013000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C _chemical_formula_sum C10 _cell_volume 58.01208588 _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 0.18504010 0.20923287 0.12099710 1 C C1 1 0.64280380 0.25102250 0.93977860 1 C C2 1 0.44287176 0.95295405 0.61165610 1 C C3 1 0.78038424 0.11522513 0.66434526 1 C C4 1 0.36232111 0.53279180 0.76879393 1 C C5 1 0.70132576 0.69466789 0.82071542 1 C C6 1 0.45893923 0.93518431 0.28911551 1 C C7 1 -0.04392146 0.43895371 0.31182990 1 C C8 1 0.49785044 0.39670976 0.49291055 1 C C9 1 0.68204951 0.71411546 0.14388074 1