Unnamed: 0
int64 2
10.1k
| material_id
stringlengths 12
16
| cif
stringlengths 939
1.86k
| energy_per_atom
float64 -154.56
-154.07
|
|---|---|---|---|
9,501 | C-90800-1393-8 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42864000
_cell_length_b 5.20533000
_cell_length_c 5.86008000
_cell_angle_alpha 53.70889000
_cell_angle_beta 89.59277000
_cell_angle_gamma 89.77441000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 59.71038204
_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 0.31745092 0.46883754 0.25536368 1
C C1 1 -0.18263389 0.96899277 0.00543964 1
C C2 1 0.81762700 0.96899234 0.50537454 1
C C3 1 0.81751551 0.63529091 0.17222465 1
C C4 1 0.81770952 0.63528035 0.67216778 1
C C5 1 0.31759562 0.46884615 0.75530038 1
C C6 1 0.31738803 0.13544101 0.92191718 1
C C7 1 0.31761068 0.13545495 0.42189305 1
| -154.411199 |
2,851 | C-113056-5626-47 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.28993000
_cell_length_b 3.28464000
_cell_length_c 4.79903000
_cell_angle_alpha 107.28650000
_cell_angle_beta 73.06255000
_cell_angle_gamma 81.88903000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 45.87424019
_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 0.19003500 0.37155179 0.23302653 1
C C1 1 0.82964070 0.23221821 0.73298358 1
C C2 1 0.82960727 0.73206884 0.23300640 1
C C3 1 0.46827594 0.05173665 0.91352117 1
C C4 1 0.82939925 0.69173052 0.91355703 1
C C5 1 0.19003406 0.87168041 0.73302853 1
C C6 1 0.46826499 0.55156496 0.41355818 1
C C7 1 0.82943739 1.19154632 0.41353998 1
| -154.333529 |
2,086 | C-142767-8046-18 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43026000
_cell_length_b 4.67909000
_cell_length_c 8.72607000
_cell_angle_alpha 111.68069000
_cell_angle_beta 96.77727000
_cell_angle_gamma 105.94672000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 85.94243434
_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 0.48650711 0.24898228 0.96337757 1
C C1 1 0.15328013 0.24898310 0.29668668 1
C C2 1 0.54277066 0.08281117 0.24015324 1
C C3 1 0.82021670 0.24906501 0.62992292 1
C C4 1 -0.29055862 0.58251982 0.07430328 1
C C5 1 1.20973797 1.08289801 0.57337353 1
C C6 1 0.37643461 0.58257513 0.40756634 1
C C7 1 -0.12393315 0.08284114 0.90680616 1
C C8 1 0.65321873 0.74914656 0.79619092 1
C C9 1 0.04307847 0.58261407 0.74085731 1
C C10 1 0.31959806 0.74906259 0.12961792 1
C C11 1 0.98663863 0.74914971 0.46285435 1
| -154.442059 |
9,600 | C-152581-906-40 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46018000
_cell_length_b 4.15719000
_cell_length_c 6.11189000
_cell_angle_alpha 81.18022000
_cell_angle_beta 65.72296000
_cell_angle_gamma 87.65907000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 56.29030838
_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 -0.05607971 0.95643618 0.78161504 1
C C1 1 0.00346085 0.30259906 0.65602588 1
C C2 1 0.79882090 -0.01962683 0.41368788 1
C C3 1 0.18294476 0.82546200 0.17826628 1
C C4 1 0.39523710 0.45571948 0.74621039 1
C C5 1 0.81528602 -0.02330076 0.04330334 1
C C6 1 0.34137823 0.45442544 0.16425238 1
C C7 1 0.53322581 0.81229180 0.67980069 1
C C8 1 0.25040367 0.21429677 0.40352965 1
C C9 1 0.98540105 0.35472037 0.02716839 1
| -154.113198 |
8,873 | C-130505-1819-30 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43110000
_cell_length_b 3.60567000
_cell_length_c 5.86398000
_cell_angle_alpha 98.47408000
_cell_angle_beta 83.74924000
_cell_angle_gamma 120.76725000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.65128538
_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 1.18758370 0.07888274 0.12302577 1
C C1 1 0.52088013 0.74551085 0.78970600 1
C C2 1 0.07484189 0.85594247 0.90199294 1
C C3 1 -0.25848533 0.18927979 0.23532365 1
C C4 1 0.85420734 0.41217353 0.45637529 1
C C5 1 0.40813832 0.52257058 0.56867317 1
| -154.458657 |
5,220 | C-126157-7089-29 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.07756000
_cell_length_b 2.42983000
_cell_length_c 5.88374000
_cell_angle_alpha 101.29663000
_cell_angle_beta 85.53736000
_cell_angle_gamma 88.71635000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 42.98317963
_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 0.68499886 0.30882763 0.03676049 1
C C1 1 0.24094614 0.53188441 0.48187468 1
C C2 1 0.57433979 0.86521454 0.14855783 1
C C3 1 0.35153845 -0.02452063 0.37005087 1
C C4 1 0.90772705 0.19856592 0.81525733 1
C C5 1 0.01830580 0.64215723 0.70342690 1
| -154.460069 |
8,390 | C-76028-1827-47 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47570000
_cell_length_b 4.79262000
_cell_length_c 4.18403000
_cell_angle_alpha 64.10911000
_cell_angle_beta 90.00130000
_cell_angle_gamma 90.00095000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 44.66099443
_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 1.05761641 0.71790152 0.31542142 1
C C1 1 0.05770608 0.05167894 0.27855238 1
C C2 1 0.05789174 0.05174445 0.64830479 1
C C3 1 1.05771595 0.71837579 0.94516870 1
C C4 1 0.55763467 0.56282809 0.52269423 1
C C5 1 0.55769349 0.20614934 1.07175525 1
C C6 1 0.55791290 0.20602894 0.70130324 1
C C7 1 0.55762396 0.56321783 0.89271339 1
| -154.406525 |
6,440 | C-170900-9651-6 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48368000
_cell_length_b 5.01010000
_cell_length_c 4.05185000
_cell_angle_alpha 113.92391000
_cell_angle_beta 101.02240000
_cell_angle_gamma 85.48819000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 45.23713347
_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 0.31588687 0.58839929 0.05501399 1
C C1 1 0.45121849 0.30453668 0.10268862 1
C C2 1 -0.04811476 1.11277206 1.00714117 1
C C3 1 0.76416398 0.58839698 0.82421070 1
C C4 1 1.13016271 0.11262194 0.39637105 1
C C5 1 0.62952002 0.30437313 0.49195867 1
C C6 1 0.26504506 0.82878849 0.44403147 1
C C7 1 0.81669803 0.82880992 0.67492522 1
| -154.068551 |
6,665 | C-73663-9884-28 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.53754000
_cell_length_b 4.26006000
_cell_length_c 5.28454000
_cell_angle_alpha 113.76439000
_cell_angle_beta 103.98540000
_cell_angle_gamma 90.03727000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 50.42266009
_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 0.71124551 0.84930900 0.81205947 1
C C1 1 0.44649096 0.23934769 0.27958391 1
C C2 1 0.44655200 0.56208449 0.27964261 1
C C3 1 0.71150271 0.48476927 0.81204537 1
C C4 1 0.56721726 0.18530508 0.52465537 1
C C5 1 0.28710766 0.05491207 -0.04013633 1
C C6 1 0.28723226 0.42728662 0.95994642 1
C C7 1 0.56725834 0.86126407 0.52469908 1
| -154.10348 |
9,682 | C-34663-3579-14 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43189000
_cell_length_b 5.41439000
_cell_length_c 8.46414000
_cell_angle_alpha 131.22217000
_cell_angle_beta 98.12290000
_cell_angle_gamma 90.02413000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 82.32917417
_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 0.91056925 0.29468257 0.60504780 1
C C1 1 0.60448376 0.41763170 0.98642638 1
C C2 1 0.35921835 0.16012827 0.50128468 1
C C3 1 0.53394472 0.04278601 0.83796185 1
C C4 1 0.02418331 0.62185621 0.82600188 1
C C5 1 0.69989199 0.96988364 0.18763570 1
C C6 1 0.72103987 0.28700537 0.24088635 1
C C7 1 0.02309201 -0.10603275 0.81535911 1
C C8 1 0.21818380 0.40345370 0.23406619 1
C C9 1 0.23857087 0.91624005 0.26585545 1
C C10 1 0.17510406 0.54468929 0.13291452 1
C C11 1 0.58162502 0.65521135 0.94388758 1
| -154.203648 |
7,782 | C-57165-511-33 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.31283000
_cell_length_b 3.29240000
_cell_length_c 5.22330000
_cell_angle_alpha 64.40042000
_cell_angle_beta 94.95949000
_cell_angle_gamma 79.74066000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 49.69285753
_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 0.81927865 0.33045707 0.29782840 1
C C1 1 0.04168256 0.40384373 0.75670604 1
C C2 1 0.27415708 0.03357362 0.01264252 1
C C3 1 0.71594392 0.73099543 0.75696976 1
C C4 1 0.49821923 1.10818430 0.47144194 1
C C5 1 0.18179911 0.96701543 0.29764619 1
C C6 1 0.59993114 0.70659920 1.01255182 1
C C7 1 0.13551421 0.47169512 0.47158923 1
| -154.22154 |
822 | C-193911-8410-19 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25291000
_cell_length_b 3.28417000
_cell_length_c 3.63203000
_cell_angle_alpha 75.41679000
_cell_angle_beta 75.61491000
_cell_angle_gamma 80.90152000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 36.18444310
_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 0.70885009 0.60468542 0.45046493 1
C C1 1 0.34708634 -0.03339506 0.44970729 1
C C2 1 0.76517688 0.33941947 0.83165069 1
C C3 1 0.13574569 0.75411551 0.21172235 1
C C4 1 0.49612204 0.39315626 0.21254412 1
C C5 1 0.08114707 0.02175400 0.83074131 1
| -154.195576 |
3,277 | C-130561-7361-20 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47333000
_cell_length_b 4.91679000
_cell_length_c 4.64543000
_cell_angle_alpha 85.38642000
_cell_angle_beta 86.17191000
_cell_angle_gamma 81.94006000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 55.66489704
_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 0.10125369 0.97332746 0.97913425 1
C C1 1 0.67877272 0.38770033 0.80350503 1
C C2 1 0.67927119 0.64369091 0.31736196 1
C C3 1 0.56199696 0.88340304 0.51630850 1
C C4 1 0.14058910 0.55445741 0.85455801 1
C C5 1 1.06649038 0.84083222 0.69621669 1
C C6 1 0.56306221 0.14022504 1.03021881 1
C C7 1 0.42501459 0.18402940 0.36389190 1
C C8 1 -0.18368098 0.34332054 0.46997037 1
C C9 1 0.17480173 0.68640285 0.13759508 1
| -154.177402 |
1,301 | C-28234-2764-25 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43719000
_cell_length_b 4.22917000
_cell_length_c 6.53217000
_cell_angle_alpha 95.25495000
_cell_angle_beta 79.20859000
_cell_angle_gamma 89.99418000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 65.85006608
_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 1.14948900 0.75590541 0.24197688 1
C C1 1 0.32455235 0.11258738 0.87772458 1
C C2 1 0.81285750 0.62539135 0.90948707 1
C C3 1 0.81782377 0.27187374 0.89222043 1
C C4 1 0.52776788 0.35970230 0.50451648 1
C C5 1 0.48962581 0.70755994 0.56836242 1
C C6 1 0.36202661 0.76533865 0.81387221 1
C C7 1 0.03499619 0.20042362 0.48845863 1
C C8 1 0.03806096 -0.15247884 0.47253647 1
C C9 1 0.70061973 0.71889805 0.13928911 1
| -154.276718 |
981 | C-57122-6468-34 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.31572000
_cell_length_b 4.68581000
_cell_length_c 5.94173000
_cell_angle_alpha 59.12351000
_cell_angle_beta 80.09809000
_cell_angle_gamma 69.55143000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 74.23647149
_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 1.20580938 0.58237386 0.26176572 1
C C1 1 0.41379902 0.44135532 0.84464542 1
C C2 1 0.57821996 0.96115242 0.60738535 1
C C3 1 0.09923112 0.54522323 0.02395568 1
C C4 1 0.41124624 0.09823993 0.90883421 1
C C5 1 0.94703091 0.23221353 0.18667488 1
C C6 1 1.19577025 -0.05037889 0.16263251 1
C C7 1 0.60040234 0.63510310 0.62064933 1
C C8 1 0.14646856 0.10648311 0.70932779 1
C C9 1 0.83282317 0.90003537 0.83266387 1
C C10 1 -0.35260646 0.29402081 0.37851322 1
C C11 1 -0.11116329 0.44000622 0.48487693 1
| -154.095025 |
8,179 | C-134169-158-14 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42948000
_cell_length_b 3.25767000
_cell_length_c 10.54019000
_cell_angle_alpha 85.45220000
_cell_angle_beta 88.67131000
_cell_angle_gamma 101.73184000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 81.35388175
_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 1.00448437 -0.08755057 0.73421387 1
C C1 1 0.71780276 1.04428708 0.32784476 1
C C2 1 0.03862006 0.25063041 0.11221693 1
C C3 1 0.54465454 0.14710586 0.91556375 1
C C4 1 0.24183659 0.58450129 0.19617324 1
C C5 1 1.05189785 0.21152652 0.97720332 1
C C6 1 0.46601686 0.70923868 0.54857018 1
C C7 1 0.27322832 0.33287146 0.32932391 1
C C8 1 0.47633572 0.66563493 0.41398793 1
C C9 1 0.51824229 -0.00535134 0.79308692 1
C C10 1 0.97339799 0.77035817 0.61068368 1
C C11 1 0.79643214 0.87111321 0.19750882 1
| -154.087107 |
4,927 | C-76014-6220-11 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42912000
_cell_length_b 4.15366000
_cell_length_c 6.30573000
_cell_angle_alpha 77.95773000
_cell_angle_beta 78.95933000
_cell_angle_gamma 90.00085000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 61.01844961
_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 -0.02015552 1.07705568 0.32788644 1
C C1 1 0.11934433 0.72745446 0.04847439 1
C C2 1 0.42875889 0.11487245 0.42990003 1
C C3 1 0.77257204 0.23349898 0.74384124 1
C C4 1 0.32452381 0.20254003 0.64005973 1
C C5 1 1.09970694 0.06437341 0.08979703 1
C C6 1 0.65227641 0.24320430 -0.01765870 1
C C7 1 0.63252241 0.58010848 1.02272593 1
| -154.276541 |
7,816 | C-184054-4402-30 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45325000
_cell_length_b 3.40717000
_cell_length_c 5.79571000
_cell_angle_alpha 105.24503000
_cell_angle_beta 77.83772000
_cell_angle_gamma 68.77589000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 40.97208783
_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 0.26977809 0.38484357 0.08666056 1
C C1 1 1.01973437 0.60697731 0.36271497 1
C C2 1 0.62202301 0.86967279 0.89522548 1
C C3 1 -0.20604638 0.46494799 0.95637389 1
C C4 1 0.39582469 0.72789577 0.48897798 1
C C5 1 1.14600312 -0.05000462 0.76503483 1
| -154.119612 |
6,888 | C-189694-8518-31 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.53752000
_cell_length_b 4.47068000
_cell_length_c 4.28714000
_cell_angle_alpha 116.36794000
_cell_angle_beta 88.66301000
_cell_angle_gamma 107.19620000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 57.56843076
_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 0.92422859 -0.02652419 0.70098074 1
C C1 1 0.52706642 1.04955242 0.24701469 1
C C2 1 1.10072321 0.45683843 0.14187066 1
C C3 1 0.34745033 0.25719544 0.86198415 1
C C4 1 0.14591969 0.42718750 0.47338680 1
C C5 1 0.67971486 0.17378034 -0.01898962 1
C C6 1 0.49771426 0.38112988 0.59570133 1
C C7 1 0.10363747 0.78239146 0.11761681 1
C C8 1 0.87816783 0.00304187 0.36975730 1
C C9 1 0.92049724 0.64787525 0.72513323 1
| -154.160456 |
8,308 | C-157721-7325-37 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48403000
_cell_length_b 3.92430000
_cell_length_c 6.39699000
_cell_angle_alpha 79.48693000
_cell_angle_beta 78.77469000
_cell_angle_gamma 71.57742000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 57.53862865
_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 0.72371183 0.76727750 0.60302086 1
C C1 1 0.74078618 0.96435982 0.37179028 1
C C2 1 0.53522564 0.33180613 0.41872805 1
C C3 1 0.33006837 -0.08676344 0.24561322 1
C C4 1 0.53871944 0.54395708 0.20023119 1
C C5 1 0.12275683 0.51296098 0.06294046 1
C C6 1 0.34850393 0.10905038 0.01510389 1
C C7 1 -0.02045065 0.93261645 0.92736425 1
C C8 1 -0.04907558 0.36372967 0.55517129 1
C C9 1 1.09358791 -0.05859067 0.69103031 1
| -154.232264 |
3,140 | C-113064-8679-46 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43320000
_cell_length_b 3.13215000
_cell_length_c 8.44057000
_cell_angle_alpha 101.49269000
_cell_angle_beta 81.99370000
_cell_angle_gamma 112.48781000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 58.10230908
_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 0.78134500 0.56368172 0.94007385 1
C C1 1 0.28160350 0.64933540 1.02330533 1
C C2 1 0.28200645 1.31461736 0.68973638 1
C C3 1 0.78735019 0.07484257 0.43902857 1
C C4 1 0.78118726 0.39768347 0.77313363 1
C C5 1 0.28619518 0.15754477 0.52255522 1
C C6 1 0.28526858 0.82151470 0.18949868 1
C C7 1 0.78562015 0.90731791 0.27278283 1
| -154.463826 |
304 | C-96676-423-2 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.26705000
_cell_length_b 3.27614000
_cell_length_c 4.23550000
_cell_angle_alpha 95.24638000
_cell_angle_beta 123.96501000
_cell_angle_gamma 99.13541000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 36.21264900
_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 0.55982125 0.76331703 0.87425827 1
C C1 1 0.19822349 0.40221493 0.87345960 1
C C2 1 0.76143942 0.13529902 0.49215872 1
C C3 1 1.00952661 0.54874506 0.11116384 1
C C4 1 0.44643686 0.81712160 0.49268882 1
C C5 1 0.64761497 0.18863456 0.11058825 1
| -154.198513 |
2,990 | C-145323-1843-36 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.30844000
_cell_length_b 2.46606000
_cell_length_c 6.67447000
_cell_angle_alpha 104.07000000
_cell_angle_beta 106.36958000
_cell_angle_gamma 76.22739000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 49.83267194
_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 -0.00487257 0.55281869 1.10020679 1
C C1 1 0.66583715 0.37216667 0.88692140 1
C C2 1 0.77419337 0.41208995 0.38865164 1
C C3 1 0.70828450 0.84865183 0.26003968 1
C C4 1 0.95539221 0.07841517 0.72780277 1
C C5 1 0.26861908 0.97765810 0.10067580 1
C C6 1 0.89092122 0.51493013 0.59908528 1
C C7 1 0.39408664 0.94747896 0.88697264 1
| -154.180836 |
2,967 | C-136221-5891-10 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.59279000
_cell_length_b 2.49085000
_cell_length_c 4.35374000
_cell_angle_alpha 106.60966000
_cell_angle_beta 84.31136000
_cell_angle_gamma 110.29579000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.01829496
_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 0.48877057 0.48487231 0.69070949 1
C C1 1 0.11965645 0.59251372 0.27265113 1
C C2 1 0.85983605 -0.03794081 0.27267965 1
C C3 1 0.48896189 -0.12084186 0.47851076 1
C C4 1 0.85982233 0.77423773 0.89675982 1
C C5 1 0.11927343 0.40321581 0.89660186 1
| -154.197276 |
1,366 | C-134185-1570-31 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.44876000
_cell_length_b 3.36956000
_cell_length_c 7.57160000
_cell_angle_alpha 94.17875000
_cell_angle_beta 99.31894000
_cell_angle_gamma 111.31409000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 56.84113390
_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 0.09054891 0.40708686 0.81983461 1
C C1 1 0.76458629 0.46947016 0.10806779 1
C C2 1 0.44368946 0.20410727 0.72872507 1
C C3 1 0.41090406 0.47990739 0.39131845 1
C C4 1 0.21611894 0.46427442 1.01611700 1
C C5 1 0.18815959 0.74255140 0.67998618 1
C C6 1 0.86380202 0.47610333 0.29971746 1
C C7 1 0.53997913 0.53945705 0.58801784 1
| -154.196186 |
3,759 | C-176689-6597-25 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93188000
_cell_length_b 4.37858000
_cell_length_c 5.29671000
_cell_angle_alpha 111.08930000
_cell_angle_beta 103.98667000
_cell_angle_gamma 109.59863000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 73.02223733
_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 0.37906686 0.31144177 -0.00555348 1
C C1 1 0.12630202 0.18276508 0.11958220 1
C C2 1 0.63341222 0.69207265 0.11967768 1
C C3 1 0.63089555 0.17563380 0.60299257 1
C C4 1 0.37747986 0.04678492 0.72762816 1
C C5 1 -0.27517167 0.02648581 0.35994933 1
C C6 1 0.03126324 0.33178488 0.36184177 1
C C7 1 0.88088414 0.80052828 0.98399807 1
C C8 1 0.12378385 0.66619616 0.60291843 1
C C9 1 0.87609024 0.55771673 0.73836488 1
| -154.202517 |
1,205 | C-34649-5321-57 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48811000
_cell_length_b 4.30488000
_cell_length_c 4.30536000
_cell_angle_alpha 80.41888000
_cell_angle_beta 73.20267000
_cell_angle_gamma 89.98616000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 43.47540093
_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 0.24762402 0.14827195 0.77606678 1
C C1 1 0.68575297 -0.03903534 0.90103932 1
C C2 1 0.93581668 0.71095218 0.40104454 1
C C3 1 -0.00245414 0.39825969 0.27607087 1
C C4 1 0.43560318 0.21095528 0.40104030 1
C C5 1 0.49768773 0.89825947 0.27607201 1
C C6 1 0.18589484 0.46096444 0.90104046 1
C C7 1 0.74783752 0.64826885 0.77607103 1
| -154.544885 |
5,420 | C-142755-3271-19 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45308000
_cell_length_b 6.70735000
_cell_length_c 6.46897000
_cell_angle_alpha 101.72135000
_cell_angle_beta 79.79549000
_cell_angle_gamma 105.08492000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 99.75405854
_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 0.29195019 0.88720131 1.10372548 1
C C1 1 0.61263593 0.85382572 0.41861539 1
C C2 1 0.35486327 0.60008937 0.60513484 1
C C3 1 0.75942785 0.53444186 0.69649349 1
C C4 1 0.63304306 0.56998224 0.92488978 1
C C5 1 0.20320841 0.94571959 0.33520514 1
C C6 1 0.53323868 0.85472767 0.65587287 1
C C7 1 0.80980337 0.25472896 0.90843246 1
C C8 1 1.01450382 0.48007607 0.01447763 1
C C9 1 0.29167711 0.17927622 0.34324655 1
C C10 1 0.23989549 0.15571162 0.85727646 1
C C11 1 0.48053497 0.60890387 0.36663162 1
C C12 1 0.85572499 0.28307457 0.32800628 1
C C13 1 -0.03731030 0.49944041 0.26338053 1
C C14 1 1.03834220 -0.07073716 0.77658896 1
C C15 1 -0.18624225 0.83670758 -0.01062539 1
| -154.080445 |
6,366 | C-145389-5770-19 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81257000
_cell_length_b 4.21100000
_cell_length_c 4.85449000
_cell_angle_alpha 90.06658000
_cell_angle_beta 52.26969000
_cell_angle_gamma 73.46201000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 57.48865738
_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 0.45234805 0.70637501 0.29572995 1
C C1 1 0.45653453 0.03865353 0.79365546 1
C C2 1 0.45654736 0.53865582 0.54367125 1
C C3 1 0.45247153 1.20636111 0.54567119 1
C C4 1 0.45661812 1.03865456 0.29363821 1
C C5 1 0.45665801 0.53863963 1.04359670 1
C C6 1 0.45238793 0.20636009 0.04568844 1
C C7 1 0.45245870 0.70635882 0.79565540 1
| -154.448686 |
9,419 | C-126183-8981-9 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48200000
_cell_length_b 3.68955000
_cell_length_c 4.21993000
_cell_angle_alpha 75.18145000
_cell_angle_beta 89.95284000
_cell_angle_gamma 109.66510000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.01905513
_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 0.29845037 0.05965844 0.46223559 1
C C1 1 -0.02472440 0.41746377 0.76038421 1
C C2 1 1.10102210 0.66166470 0.38702330 1
C C3 1 0.77854927 1.02061896 0.68413020 1
C C4 1 0.55401775 0.57486660 0.89090892 1
C C5 1 0.52294881 0.50551544 0.25588068 1
| -154.313813 |
7,744 | C-53822-9555-23 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30327000
_cell_length_b 4.30325000
_cell_length_c 4.76782000
_cell_angle_alpha 90.00296000
_cell_angle_beta 89.96871000
_cell_angle_gamma 99.13616000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C14
_cell_volume 87.17062592
_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 0.66812770 0.74474554 0.20536991 1
C C1 1 1.00813068 0.19907414 0.47702816 1
C C2 1 0.14121012 0.55094989 0.45382444 1
C C3 1 0.00469881 0.68685654 0.70496062 1
C C4 1 1.00598130 0.68607529 0.20504556 1
C C5 1 0.47908780 0.95285093 0.70519858 1
C C6 1 0.14104163 0.55096248 0.95624086 1
C C7 1 0.73838971 0.21261946 0.70521788 1
C C8 1 0.49212885 0.68399828 0.47718599 1
C C9 1 0.49201441 0.68392748 0.93416923 1
C C10 1 0.66515176 0.53634796 0.70524913 1
C C11 1 0.00797964 0.19900275 -0.06579343 1
C C12 1 0.94544510 1.02314240 0.20535536 1
C C13 1 0.15466599 1.02584405 0.70528291 1
| -154.194651 |
8,721 | C-170906-4496-5 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48067000
_cell_length_b 2.48100000
_cell_length_c 8.17897000
_cell_angle_alpha 90.01209000
_cell_angle_beta 89.99754000
_cell_angle_gamma 59.97838000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 43.58432598
_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 0.01932700 0.11917753 0.16260073 1
C C1 1 1.01902112 0.11923820 -0.02337866 1
C C2 1 1.01901611 0.11933953 0.66256282 1
C C3 1 0.68574814 0.78584678 0.91394503 1
C C4 1 0.35258859 0.45258905 0.22510086 1
C C5 1 0.68573282 0.78594992 0.72506583 1
C C6 1 0.01916416 0.11933269 0.47659489 1
C C7 1 0.35246294 0.45270299 0.41395311 1
| -154.537294 |
685 | C-134195-9130-4 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48336000
_cell_length_b 5.22928000
_cell_length_c 3.82506000
_cell_angle_alpha 80.84624000
_cell_angle_beta 71.05546000
_cell_angle_gamma 89.95421000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 46.31517482
_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 0.75051835 1.01224893 0.79551937 1
C C1 1 -0.21090152 0.73283360 0.72300342 1
C C2 1 0.12393125 0.33862375 0.05000870 1
C C3 1 0.00219800 0.78720540 0.29476992 1
C C4 1 0.54870767 0.95219404 0.19960044 1
C C5 1 1.17846764 0.62557784 0.94525300 1
C C6 1 0.51287636 0.23149828 0.27234372 1
C C7 1 0.29720815 0.17716736 0.70046615 1
| -154.221468 |
3,539 | C-75999-4861-53 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.43461000
_cell_length_b 4.85804000
_cell_length_c 5.49036000
_cell_angle_alpha 52.55511000
_cell_angle_beta 68.92379000
_cell_angle_gamma 82.40011000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 67.40355232
_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 0.70066622 1.04368445 0.75555142 1
C C1 1 0.95583716 0.60401768 0.61089220 1
C C2 1 -0.03983270 0.83977372 -0.03117383 1
C C3 1 0.33969813 0.84693583 0.30898818 1
C C4 1 0.62539571 0.60451539 0.28000583 1
C C5 1 0.55704927 0.09904574 0.30610010 1
C C6 1 0.25049754 0.03854583 -0.01493968 1
C C7 1 0.63008755 0.84054380 0.63782568 1
C C8 1 1.02821774 0.34511318 -0.05759250 1
C C9 1 0.33433043 0.40525802 0.26397041 1
C C10 1 0.88334825 0.40056138 0.49380327 1
C C11 1 0.24600419 0.59717898 -0.06050447 1
| -154.233733 |
6,338 | C-73651-4102-37 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.44884000
_cell_length_b 3.37013000
_cell_length_c 7.57203000
_cell_angle_alpha 79.02882000
_cell_angle_beta 80.65698000
_cell_angle_gamma 68.66694000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 56.84857717
_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 0.25563745 0.53743315 0.88131424 1
C C1 1 -0.12876859 0.59645939 0.59301332 1
C C2 1 -0.04023523 0.61169340 0.40095508 1
C C3 1 0.80957048 0.33705461 -0.02713177 1
C C4 1 1.01760307 -0.12453426 1.02072539 1
C C5 1 0.32798802 0.59056650 0.68494784 1
C C6 1 0.57107289 0.67531471 0.11277961 1
C C7 1 0.50137781 0.61985020 0.30919100 1
| -154.193201 |
2,595 | C-170896-9077-38 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14240000
_cell_length_b 3.41953000
_cell_length_c 5.01348000
_cell_angle_alpha 111.52750000
_cell_angle_beta 89.97530000
_cell_angle_gamma 127.31050000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 50.12269899
_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 0.20713973 0.49390750 0.70606567 1
C C1 1 0.08760724 -0.16123569 0.79258656 1
C C2 1 0.87941571 0.83876389 0.04265083 1
C C3 1 0.41533126 0.49390791 0.95600140 1
C C4 1 0.87941571 0.83876389 0.54265083 1
C C5 1 0.08760724 0.83876431 0.29258656 1
C C6 1 0.20713973 0.49390750 0.20606567 1
C C7 1 0.41533126 0.49390791 0.45600140 1
| -154.124973 |
5,462 | C-80205-231-9 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24986000
_cell_length_b 2.99579000
_cell_length_c 4.79877000
_cell_angle_alpha 72.80571000
_cell_angle_beta 84.35186000
_cell_angle_gamma 73.66396000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 56.00182169
_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 0.69282595 0.20599913 -0.11234805 1
C C1 1 0.19289591 0.06585710 0.14349933 1
C C2 1 0.70460021 0.79554919 0.40108598 1
C C3 1 0.86781438 1.01389078 0.14292286 1
C C4 1 0.36782408 0.15298938 0.88660721 1
C C5 1 0.20600453 0.20645388 0.62474598 1
C C6 1 0.85620334 0.42369910 0.62874224 1
C C7 1 0.35505500 1.01704045 0.40372634 1
| -154.12511 |
5,033 | C-13925-8845-33 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.51666000
_cell_length_b 3.31955000
_cell_length_c 3.51803000
_cell_angle_alpha 90.01510000
_cell_angle_beta 120.03006000
_cell_angle_gamma 89.99146000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.55560901
_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 0.36852438 0.05335595 0.40589825 1
C C1 1 0.59997710 0.88803646 0.17369314 1
C C2 1 0.67312742 0.38803867 0.70994406 1
C C3 1 -0.09484065 0.22058062 0.17382747 1
C C4 1 0.90458421 0.55338065 0.47789112 1
C C5 1 0.36793084 0.72062044 0.70976677 1
| -154.410905 |
1,038 | C-106885-2076-17 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43262000
_cell_length_b 4.22719000
_cell_length_c 4.81579000
_cell_angle_alpha 82.25586000
_cell_angle_beta 104.59209000
_cell_angle_gamma 106.70691000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 45.79724761
_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 0.95850812 0.19852219 0.72806607 1
C C1 1 0.59080098 0.67109622 0.51681408 1
C C2 1 0.20329718 0.14566068 0.26903355 1
C C3 1 0.12770762 0.56338463 0.69990177 1
C C4 1 0.74010711 1.03795373 0.45226326 1
C C5 1 0.37252542 0.51060661 0.24083058 1
C C6 1 0.35546590 0.73655124 0.98139685 1
C C7 1 0.97511196 0.97249309 0.98723715 1
| -154.227915 |
4,431 | C-72754-2980-12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.04013000
_cell_length_b 2.43003000
_cell_length_c 6.51042000
_cell_angle_alpha 90.21657000
_cell_angle_beta 105.34413000
_cell_angle_gamma 113.16204000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 42.32667313
_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 1.12672056 0.06003147 0.05585448 1
C C1 1 0.79153116 0.39251772 0.72307425 1
C C2 1 1.24078395 0.61699555 0.16727942 1
C C3 1 0.90775580 0.95051473 0.83346069 1
C C4 1 0.57190199 0.28255558 0.50077517 1
C C5 1 0.45690723 0.72500434 0.38983359 1
| -154.432782 |
1,131 | C-90835-6350-2 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47523000
_cell_length_b 4.16088000
_cell_length_c 6.89259000
_cell_angle_alpha 107.60686000
_cell_angle_beta 100.34104000
_cell_angle_gamma 89.99915000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 66.45156550
_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 0.20371632 0.68690973 1.00020390 1
C C1 1 0.54104013 0.52587652 0.67466435 1
C C2 1 0.75936769 0.24265140 0.11077912 1
C C3 1 0.86939231 0.22659786 0.33267555 1
C C4 1 0.09267451 0.07833151 0.77841668 1
C C5 1 1.20388404 0.06259257 1.00035599 1
C C6 1 0.42096996 0.40847752 0.43613091 1
C C7 1 0.54056117 0.89675527 0.67498952 1
C C8 1 0.42097881 0.77906047 0.43634322 1
C C9 1 -0.13061573 0.85788572 0.33297136 1
C C10 1 0.75918383 0.61812691 0.11095196 1
C C11 1 0.09352036 0.44739502 0.77818125 1
| -154.441664 |
5,179 | C-150739-4923-53 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.29926000
_cell_length_b 5.38125000
_cell_length_c 6.52769000
_cell_angle_alpha 106.99012000
_cell_angle_beta 84.35469000
_cell_angle_gamma 76.93753000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C18
_cell_volume 106.27275513
_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 0.59783515 0.24247521 0.21372154 1
C C1 1 0.73800650 0.91378941 0.66543234 1
C C2 1 0.80515064 0.45779170 0.30182003 1
C C3 1 0.53010526 0.16143262 0.61048100 1
C C4 1 0.38042360 0.16302682 0.39127569 1
C C5 1 0.15043854 0.51521768 0.96848091 1
C C6 1 0.11405060 0.26976415 0.79106486 1
C C7 1 0.37726081 0.79807426 0.72720966 1
C C8 1 1.01012634 1.03058977 0.84433830 1
C C9 1 0.77460464 0.37348206 0.68042877 1
C C10 1 0.88185335 0.00197474 1.05645629 1
C C11 1 0.00133825 0.42269658 0.49254566 1
C C12 1 0.49549155 0.61905413 0.85592383 1
C C13 1 0.14204732 0.69084111 0.54497535 1
C C14 1 0.21567075 0.45358036 0.17100816 1
C C15 1 0.35096669 0.89378653 0.23883888 1
C C16 1 0.36273806 0.67050682 0.32793278 1
C C17 1 0.72166165 0.75678546 1.03274216 1
| -154.071631 |
6,295 | C-193954-5904-3 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42560000
_cell_length_b 4.21645000
_cell_length_c 4.21638000
_cell_angle_alpha 90.18903000
_cell_angle_beta 89.94467000
_cell_angle_gamma 90.02035000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.12243640
_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 0.10055721 -0.12197795 0.65138352 1
C C1 1 0.10046666 0.47063281 0.24221666 1
C C2 1 1.10040241 0.81823366 0.30349810 1
C C3 1 0.60041959 0.90480333 0.80744721 1
C C4 1 0.60052834 0.31449740 0.21534246 1
C C5 1 0.60054109 0.96657804 0.15512624 1
| -154.30754 |
7,911 | C-47636-5638-22 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.49033000
_cell_length_b 4.28235000
_cell_length_c 6.56619000
_cell_angle_alpha 98.24904000
_cell_angle_beta 100.85742000
_cell_angle_gamma 87.78680000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 68.05501949
_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 0.33199908 0.14007344 0.46825023 1
C C1 1 0.66822911 0.74240252 0.69268717 1
C C2 1 0.14396159 0.26917529 0.80707713 1
C C3 1 0.31407133 0.81013711 0.01592508 1
C C4 1 0.68557834 0.64372344 0.45570479 1
C C5 1 0.58289176 0.11213764 0.69853679 1
C C6 1 0.89303474 0.83075809 0.14923297 1
C C7 1 0.79658583 0.19633996 0.15680437 1
C C8 1 0.14104504 0.79418462 0.37398195 1
C C9 1 0.78818048 0.29949559 0.38949488 1
C C10 1 0.20779654 0.62964708 0.80094127 1
C C11 1 1.24492027 0.17698501 1.02260138 1
| -154.082984 |
402 | C-130262-6085-45 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48408000
_cell_length_b 7.40709000
_cell_length_c 8.29759000
_cell_angle_alpha 72.32988000
_cell_angle_beta 96.81063000
_cell_angle_gamma 78.90235000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C24
_cell_volume 140.16908995
_cell_formula_units_Z 24
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.55078927 0.73315210 0.99995663 1
C C1 1 0.52170033 0.58009719 0.76276418 1
C C2 1 -0.00674626 0.36661789 0.43395405 1
C C3 1 0.96237344 0.48087546 0.55283555 1
C C4 1 -0.15855831 0.89160032 0.74692807 1
C C5 1 0.10604952 -0.01952339 0.45452869 1
C C6 1 0.13666840 0.65850219 0.10575359 1
C C7 1 0.12145557 0.80591987 0.23518193 1
C C8 1 0.61802368 1.01182704 0.55649468 1
C C9 1 -0.13657330 0.35896619 0.26376824 1
C C10 1 0.20286299 0.28274918 0.69353546 1
C C11 1 0.75705219 0.23672325 0.80126835 1
C C12 1 0.44496468 0.75848156 0.80868887 1
C C13 1 0.27938128 0.33565258 0.02445806 1
C C14 1 0.96992084 0.14319937 0.27753529 1
C C15 1 0.21253948 0.78582743 0.42714227 1
C C16 1 0.52516687 0.93003424 0.15735984 1
C C17 1 0.71525155 0.37397255 0.90818102 1
C C18 1 0.27924853 0.44277934 0.16136178 1
C C19 1 0.44003697 0.94279937 0.97716475 1
C C20 1 0.86004852 0.01844137 0.87587978 1
C C21 1 0.43964656 0.12773505 0.17722583 1
C C22 1 0.31827214 0.20512624 0.55546718 1
C C23 1 0.40716655 0.59501070 0.57168800 1
| -154.095672 |
2,922 | C-73637-6506-49 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.55625000
_cell_length_b 5.66192000
_cell_length_c 4.60935000
_cell_angle_alpha 119.43865000
_cell_angle_beta 106.32447000
_cell_angle_gamma 103.25712000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 50.07806225
_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 1.03452644 0.74448058 0.13901806 1
C C1 1 0.39825198 1.10674312 0.50529588 1
C C2 1 0.33778728 0.78927253 0.70277263 1
C C3 1 -0.00645932 0.28063439 0.52240912 1
C C4 1 1.05521063 0.59853385 0.32573927 1
C C5 1 0.54640344 0.08025297 0.82755326 1
C C6 1 0.84582085 0.30749682 0.20057027 1
C C7 1 0.35761620 0.64280956 0.88896410 1
| -154.15611 |
1,647 | C-106875-7579-42 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47298000
_cell_length_b 3.28765000
_cell_length_c 6.57188000
_cell_angle_alpha 81.85131000
_cell_angle_beta 112.14347000
_cell_angle_gamma 112.13444000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 45.84304299
_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 0.35113774 0.92267832 0.93324600 1
C C1 1 0.98959182 0.56183112 0.75309529 1
C C2 1 -0.01011695 0.20139579 0.93311598 1
C C3 1 -0.01008729 0.20127309 0.43312172 1
C C4 1 -0.01039209 0.56170798 0.25311103 1
C C5 1 0.35110147 0.56197030 1.11378320 1
C C6 1 0.35116082 0.92256954 0.43323580 1
C C7 1 0.35106408 0.56196216 0.61377208 1
| -154.327298 |
572 | C-134219-5441-24 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45632000
_cell_length_b 3.66401000
_cell_length_c 6.45358000
_cell_angle_alpha 105.47351000
_cell_angle_beta 101.00555000
_cell_angle_gamma 70.45005000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 52.41848870
_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 0.83848803 0.46973200 0.52785213 1
C C1 1 0.82530167 0.25042539 0.28303126 1
C C2 1 0.20056320 0.41413916 0.19597008 1
C C3 1 0.61344977 0.87145636 0.47866771 1
C C4 1 1.10582039 0.36724300 0.95872980 1
C C5 1 0.46351740 0.30594754 0.61504271 1
C C6 1 0.05085221 0.84866886 0.33219391 1
C C7 1 0.55909964 0.35252219 0.85238711 1
| -154.285739 |
5,466 | C-80164-8806-40 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47359000
_cell_length_b 4.80347000
_cell_length_c 6.43390000
_cell_angle_alpha 69.45822000
_cell_angle_beta 67.39421000
_cell_angle_gamma 75.09142000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 65.42008360
_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 0.60685527 0.72590147 -0.00914105 1
C C1 1 -0.28179590 0.94765170 0.26898282 1
C C2 1 0.80020459 0.86379919 0.72726870 1
C C3 1 0.27278867 0.05909314 0.65791585 1
C C4 1 0.94027105 0.39248612 0.32453340 1
C C5 1 1.05035587 0.61426654 0.60276825 1
C C6 1 0.38408166 0.28103424 0.93569576 1
C C7 1 0.35835714 -0.02476315 0.11558229 1
C C8 1 1.02394536 0.30843221 0.78264943 1
C C9 1 -0.30925294 0.64181039 0.44941482 1
C C10 1 0.46808217 0.19715046 0.39366670 1
C C11 1 1.13433947 0.53057409 0.06023614 1
| -154.524003 |
1,271 | C-126147-4024-47 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.31837000
_cell_length_b 3.51539000
_cell_length_c 3.51863000
_cell_angle_alpha 59.99091000
_cell_angle_beta 89.99821000
_cell_angle_gamma 90.00071000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.54371080
_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 0.40787007 0.56581127 0.68957621 1
C C1 1 0.24058210 0.02938248 0.45757375 1
C C2 1 0.74064904 0.56623699 0.99336709 1
C C3 1 0.90783592 1.02997865 0.76132184 1
C C4 1 0.07536292 0.26105341 -0.00634774 1
C C5 1 0.57528944 0.33436108 0.45751115 1
| -154.410102 |
9,625 | C-28258-8310-9 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42999000
_cell_length_b 2.42997000
_cell_length_c 8.73604000
_cell_angle_alpha 83.26414000
_cell_angle_beta 74.39164000
_cell_angle_gamma 59.97250000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.00491589
_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 0.34126102 0.94916302 0.24068972 1
C C1 1 0.30423092 0.55936808 0.90938016 1
C C2 1 0.61295319 0.60928885 0.57427862 1
C C3 1 0.94720742 -0.05715325 0.57356939 1
C C4 1 0.97034773 0.22616280 -0.08985062 1
C C5 1 0.67543891 0.28232591 0.23993073 1
| -154.455065 |
567 | C-170378-1288-5 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.58328000
_cell_length_b 5.49166000
_cell_length_c 3.64632000
_cell_angle_alpha 109.50265000
_cell_angle_beta 89.52578000
_cell_angle_gamma 118.45098000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 42.15618353
_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 0.03538510 0.48484983 0.39669176 1
C C1 1 0.34419361 0.79561789 0.55321652 1
C C2 1 -0.15465759 0.29388998 0.60869105 1
C C3 1 0.53457684 0.98602651 -0.04377648 1
C C4 1 0.53492165 -0.01374641 0.34091906 1
C C5 1 0.84550628 0.29437178 0.99349509 1
| -154.082509 |
2,204 | C-148225-7911-11 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.53312000
_cell_length_b 3.76688000
_cell_length_c 5.05310000
_cell_angle_alpha 89.93804000
_cell_angle_beta 89.92684000
_cell_angle_gamma 89.78471000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 48.21606572
_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 0.22141176 0.13183575 0.25315037 1
C C1 1 0.71872099 0.62705875 0.41250748 1
C C2 1 0.72090536 0.42916771 0.87333498 1
C C3 1 0.71855905 0.75227508 0.68932417 1
C C4 1 0.72012106 0.23834831 0.41281187 1
C C5 1 0.21999791 0.73360108 0.25255775 1
C C6 1 0.72024481 1.10846330 0.68904640 1
C C7 1 0.22112495 0.42992233 0.04381377 1
| -154.124733 |
3,928 | C-145302-9438-23 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47921000
_cell_length_b 4.95457000
_cell_length_c 6.31404000
_cell_angle_alpha 78.68072000
_cell_angle_beta 89.98559000
_cell_angle_gamma 59.96377000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 65.39649279
_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 1.05931147 0.28365477 0.33172661 1
C C1 1 0.75429532 0.58934223 0.41546993 1
C C2 1 0.20017296 0.64422148 0.75030250 1
C C3 1 0.97653865 0.36561752 0.08427544 1
C C4 1 0.83898245 0.50579431 0.66645802 1
C C5 1 0.05932023 0.78363173 0.33172133 1
C C6 1 0.75429824 1.08936125 0.41546954 1
C C7 1 0.83900987 0.00581201 0.66647136 1
C C8 1 0.28258544 0.55996948 1.00111609 1
C C9 1 -0.02342347 0.86559531 0.08426890 1
C C10 1 0.20023184 0.14421328 0.75034760 1
C C11 1 0.28262070 0.05996543 1.00115698 1
| -154.535666 |
20 | C-134193-3339-49 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.28292000
_cell_length_b 3.30967000
_cell_length_c 4.82553000
_cell_angle_alpha 102.44676000
_cell_angle_beta 102.43304000
_cell_angle_gamma 79.86147000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 49.53413692
_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 1.12240623 0.06880529 0.86206249 1
C C1 1 0.59013823 0.84270950 0.40309934 1
C C2 1 0.16910925 0.38934952 0.68844762 1
C C3 1 0.80617360 0.75216557 0.68848363 1
C C4 1 0.26315675 0.16900060 0.40319271 1
C C5 1 0.48510437 0.70578016 0.86237618 1
C C6 1 0.70560132 0.61147197 0.14753929 1
C C7 1 0.03200035 0.28457998 0.14745594 1
| -154.214006 |
1,579 | C-170910-1502-67 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48450000
_cell_length_b 3.82380000
_cell_length_c 5.78147000
_cell_angle_alpha 89.96988000
_cell_angle_beta 115.44482000
_cell_angle_gamma 108.96103000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 46.28017458
_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 0.51027429 0.17103862 0.07653550 1
C C1 1 1.25087894 0.76780937 0.01839198 1
C C2 1 0.22169922 0.26515337 0.24159333 1
C C3 1 0.20956315 0.91547475 0.40409848 1
C C4 1 0.53891957 0.67323032 0.85320278 1
C C5 1 0.49137948 0.69251624 0.29786419 1
C C6 1 0.26868318 0.24498915 0.79651320 1
C C7 1 0.55062556 0.02251958 0.69038135 1
| -154.220996 |
6,437 | C-177276-5156-19 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48457000
_cell_length_b 4.08751000
_cell_length_c 4.67675000
_cell_angle_alpha 96.70348000
_cell_angle_beta 74.54540000
_cell_angle_gamma 90.00197000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 45.44142029
_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 0.72435263 0.12962177 0.66799675 1
C C1 1 0.26888928 0.29977415 0.58166483 1
C C2 1 -0.05810691 0.59278919 0.23771179 1
C C3 1 0.21087595 0.65573312 0.69657459 1
C C4 1 0.44082999 0.36798471 0.24004930 1
C C5 1 1.05155141 0.83519858 0.01153077 1
C C6 1 0.55236094 0.06181304 0.00967590 1
C C7 1 0.78343571 0.77409853 0.55265087 1
| -154.367261 |
9,089 | C-53838-1497-16 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48334000
_cell_length_b 3.73903000
_cell_length_c 5.91262000
_cell_angle_alpha 129.20454000
_cell_angle_beta 114.85757000
_cell_angle_gamma 89.98442000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.74429620
_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 0.11937922 0.35633838 0.50137009 1
C C1 1 0.70952041 0.94650902 0.09190200 1
C C2 1 0.61973787 0.11981719 0.50167082 1
C C3 1 0.91474662 0.14785984 0.79710445 1
C C4 1 0.41440841 0.91823358 0.79682752 1
C C5 1 0.20995116 0.70997169 1.09223742 1
| -154.161545 |
5,800 | C-72720-4972-4 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46759000
_cell_length_b 5.45081000
_cell_length_c 6.48662000
_cell_angle_alpha 112.47950000
_cell_angle_beta 79.03294000
_cell_angle_gamma 103.09172000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C14
_cell_volume 78.00031250
_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 1.09686069 0.44115400 0.43649886 1
C C1 1 0.16383249 0.36973843 0.97931456 1
C C2 1 0.25444177 0.16163373 0.23081628 1
C C3 1 0.67072376 0.87633644 0.63946893 1
C C4 1 0.73238666 0.74847918 0.26839859 1
C C5 1 0.93060622 0.42424176 0.66822274 1
C C6 1 0.27139928 -0.06834254 0.32912387 1
C C7 1 0.32215666 0.29274917 0.71971251 1
C C8 1 -0.02677128 0.69024919 0.86769077 1
C C9 1 0.24608826 0.00786842 0.58831620 1
C C10 1 0.81877960 0.13914583 0.07719908 1
C C11 1 0.74902533 0.55295511 0.03989445 1
C C12 1 0.64823410 0.61010888 0.43976177 1
C C13 1 0.58698227 0.85933160 0.87076771 1
| -154.144621 |
5,516 | C-136219-6599-2 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45042000
_cell_length_b 4.38706000
_cell_length_c 5.68341000
_cell_angle_alpha 97.55623000
_cell_angle_beta 90.03228000
_cell_angle_gamma 106.25579000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 58.10067533
_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 0.61868388 0.73095356 0.43434165 1
C C1 1 0.43206789 0.35719566 0.39329073 1
C C2 1 0.86962014 0.23420372 0.24750284 1
C C3 1 -0.07280320 0.34437869 0.76640515 1
C C4 1 0.18123937 0.85419511 0.58063740 1
C C5 1 0.36218783 0.21527281 0.62760814 1
C C6 1 1.12365792 0.74412215 0.06109126 1
C C7 1 1.10443523 0.70032550 0.79534210 1
C C8 1 0.68909269 0.87325828 0.19999170 1
C C9 1 0.94703516 0.38814371 0.03230093 1
| -154.142304 |
4,439 | C-28224-863-12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48134000
_cell_length_b 4.84497000
_cell_length_c 3.69047000
_cell_angle_alpha 122.65602000
_cell_angle_beta 109.72739000
_cell_angle_gamma 75.01177000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 34.99717616
_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 0.35064566 0.74120773 0.86536999 1
C C1 1 0.77233544 0.61034718 0.57786264 1
C C2 1 0.22489739 0.11424436 -0.00545019 1
C C3 1 0.80338817 0.24526361 0.28231742 1
C C4 1 0.54789970 0.81701081 0.33881741 1
C C5 1 0.02797524 1.03883899 0.52167292 1
| -154.311084 |
1,126 | C-172928-8845-41 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45820000
_cell_length_b 3.39475000
_cell_length_c 5.93810000
_cell_angle_alpha 117.03899000
_cell_angle_beta 78.22851000
_cell_angle_gamma 110.98269000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 41.15954258
_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 0.36877314 0.45619499 0.78993196 1
C C1 1 0.76940818 0.38343696 0.91763112 1
C C2 1 0.60032513 0.85132194 0.72424380 1
C C3 1 0.73205518 0.59571027 0.19356309 1
C C4 1 0.19819284 -0.07746400 0.59629347 1
C C5 1 0.22258542 0.70409743 0.32032705 1
| -154.144488 |
2,772 | C-92130-9945-21 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47838000
_cell_length_b 2.47783000
_cell_length_c 6.31131000
_cell_angle_alpha 101.28275000
_cell_angle_beta 89.99623000
_cell_angle_gamma 59.98708000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 32.69265499
_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 -0.03488516 0.44967282 0.04263702 1
C C1 1 0.10881655 0.16902352 0.62404246 1
C C2 1 0.65983482 0.05993702 -0.04112861 1
C C3 1 0.19144121 0.00255366 0.37311941 1
C C4 1 0.88463586 0.61437669 0.29010458 1
C C5 1 0.74688441 0.89105969 0.70779985 1
| -154.528775 |
5,293 | C-90804-2418-39 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48756000
_cell_length_b 4.30418000
_cell_length_c 6.57757000
_cell_angle_alpha 70.88147000
_cell_angle_beta 100.89201000
_cell_angle_gamma 89.99139000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 65.19600747
_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 0.15675217 0.90200481 0.80002688 1
C C1 1 0.28259170 0.77702404 0.05035589 1
C C2 1 0.49038749 0.90190970 0.46698891 1
C C3 1 0.65655137 0.40199113 0.79990554 1
C C4 1 0.82374139 0.90186044 0.13396934 1
C C5 1 0.61585912 0.77687224 0.71685299 1
C C6 1 0.44945347 0.27667685 0.38393842 1
C C7 1 0.99016724 0.40193777 0.46681503 1
C C8 1 0.32355475 0.40185672 0.13382932 1
C C9 1 0.94962968 0.77666951 0.38408964 1
C C10 1 0.78241845 0.27700599 0.05023997 1
C C11 1 1.11565719 0.27688959 0.71669247 1
| -154.546242 |
4,768 | C-136206-8828-22 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80297000
_cell_length_b 2.46219000
_cell_length_c 7.44689000
_cell_angle_alpha 99.52012000
_cell_angle_beta 93.34778000
_cell_angle_gamma 108.86927000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 64.60447371
_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 0.63492397 0.62986950 0.70257516 1
C C1 1 0.70276099 0.76642996 0.90375353 1
C C2 1 0.60887011 0.07080824 0.61093926 1
C C3 1 -0.09342989 1.06110226 0.29424861 1
C C4 1 0.42248881 0.23990509 0.13487899 1
C C5 1 0.91583623 0.41057959 0.98081106 1
C C6 1 0.32942460 0.29314456 0.33225827 1
C C7 1 -0.17730562 0.46159764 0.17782519 1
C C8 1 0.54229356 -0.06150424 0.40923484 1
C C9 1 0.33843204 0.63951431 0.01800699 1
| -154.209857 |
372 | C-130544-211-23 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.49059000
_cell_length_b 4.65635000
_cell_length_c 5.94866000
_cell_angle_alpha 76.99251000
_cell_angle_beta 77.84746000
_cell_angle_gamma 57.71006000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 56.47976287
_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 0.23065163 0.63502189 0.57070205 1
C C1 1 0.22011222 0.42578497 0.01087912 1
C C2 1 -0.04023161 0.19142396 1.00065516 1
C C3 1 0.92052017 0.49121984 0.47925733 1
C C4 1 0.28618598 0.96648996 0.79880467 1
C C5 1 0.89486723 0.65042106 0.21240243 1
C C6 1 0.26300684 0.12456035 0.53161535 1
C C7 1 0.01893263 0.72728532 0.81113456 1
C C8 1 0.16244485 0.88939601 0.20032377 1
C C9 1 0.95196016 -0.01927936 0.44096265 1
| -154.333274 |
2,190 | C-170894-4901-61 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42594000
_cell_length_b 4.14539000
_cell_length_c 6.33865000
_cell_angle_alpha 110.69460000
_cell_angle_beta 79.03637000
_cell_angle_gamma 89.92248000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 58.37971705
_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 0.47375090 0.17680153 0.94472140 1
C C1 1 0.14832024 0.79383409 0.59963397 1
C C2 1 0.69112220 0.24781446 0.52347808 1
C C3 1 0.17586040 0.41943341 0.55503533 1
C C4 1 0.37471546 0.48751336 0.14049461 1
C C5 1 0.82570991 0.63177803 0.23961178 1
C C6 1 0.02437465 0.03339659 0.84460573 1
C C7 1 0.70655844 0.87485622 0.48307860 1
| -154.240396 |
7,274 | C-172939-8068-33 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47277000
_cell_length_b 4.62266000
_cell_length_c 6.07075000
_cell_angle_alpha 98.44807000
_cell_angle_beta 118.34404000
_cell_angle_gamma 100.39598000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 57.86260159
_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 0.82035656 0.61041647 0.61667810 1
C C1 1 0.83573526 0.33598861 0.72559760 1
C C2 1 0.39688786 1.02483507 0.52626264 1
C C3 1 0.47762438 0.58235030 0.31870494 1
C C4 1 0.66195672 0.93668363 0.35895335 1
C C5 1 0.53810780 0.31995813 0.88964720 1
C C6 1 0.47283428 0.80393629 0.70072024 1
C C7 1 0.73620800 0.02043818 -0.03769461 1
C C8 1 0.46739072 0.07227278 0.13531216 1
C C9 1 0.77159012 0.42585863 0.18732618 1
| -154.127936 |
5,469 | C-170364-9439-6 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46896000
_cell_length_b 3.23318000
_cell_length_c 5.16182000
_cell_angle_alpha 86.37814000
_cell_angle_beta 89.97541000
_cell_angle_gamma 67.65475000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 38.02209345
_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 -0.13237654 0.82094646 0.79286673 1
C C1 1 0.17392309 0.20867050 0.41909268 1
C C2 1 0.19907009 0.15794257 0.16527388 1
C C3 1 0.70007053 0.15592576 1.01218587 1
C C4 1 0.67321377 0.20976077 0.57223762 1
C C5 1 0.50543487 0.54409924 0.78958732 1
| -154.236903 |
9,849 | C-134191-3585-2 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42913000
_cell_length_b 4.16724000
_cell_length_c 6.14134000
_cell_angle_alpha 69.63593000
_cell_angle_beta 78.59739000
_cell_angle_gamma 89.97751000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 56.97307740
_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 0.31304821 0.66728775 0.45685729 1
C C1 1 0.95297993 0.47609514 0.17723451 1
C C2 1 0.10825374 0.16879191 0.87953088 1
C C3 1 0.76630858 0.72106894 0.55298033 1
C C4 1 0.40456878 0.52976559 0.27348607 1
C C5 1 0.64008364 0.70183553 0.80584191 1
C C6 1 0.62171308 0.02808642 0.85055096 1
C C7 1 0.08125454 0.49466862 0.92462863 1
| -154.228118 |
884 | C-40132-5024-34 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.51241000
_cell_length_b 4.62630000
_cell_length_c 5.71384000
_cell_angle_alpha 62.92044000
_cell_angle_beta 85.86181000
_cell_angle_gamma 81.53713000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 58.48752121
_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 0.37194639 0.78780903 -0.01612626 1
C C1 1 0.45168229 0.76314858 0.51229250 1
C C2 1 -0.01364157 0.37242146 0.92336901 1
C C3 1 -0.10454740 0.65732149 0.15596223 1
C C4 1 0.44576052 0.59480968 0.81747239 1
C C5 1 1.21128133 0.27711233 0.56615895 1
C C6 1 1.19257784 0.13427734 0.82357306 1
C C7 1 0.41060000 0.14068741 0.37831036 1
C C8 1 -0.01487679 0.63283608 0.42842009 1
C C9 1 0.92338569 0.29476711 0.21034078 1
| -154.127537 |
9,972 | C-176673-628-13 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.27665000
_cell_length_b 4.24163000
_cell_length_c 3.63104000
_cell_angle_alpha 89.91944000
_cell_angle_beta 75.45686000
_cell_angle_gamma 49.48725000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 36.22975910
_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 0.63935127 0.08728776 0.87433550 1
C C1 1 0.21418660 0.29949814 0.63778893 1
C C2 1 0.63943133 0.72589881 0.87471107 1
C C3 1 0.42742518 0.67094099 0.25644825 1
C C4 1 0.21440260 0.93826729 0.63822309 1
C C5 1 0.42619073 0.35484651 0.25599306 1
| -154.200432 |
8,252 | C-130544-211-12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.56450000
_cell_length_b 2.47932000
_cell_length_c 5.72790000
_cell_angle_alpha 77.54220000
_cell_angle_beta 89.26885000
_cell_angle_gamma 89.95429000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.55877452
_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 0.45189911 -0.02527426 0.87945035 1
C C1 1 0.95822413 0.62856012 0.57443494 1
C C2 1 0.95823910 1.05595513 0.71871404 1
C C3 1 0.94354330 0.31750120 0.19431439 1
C C4 1 0.44794096 0.39735410 0.03386229 1
C C5 1 0.94495001 0.74531940 0.33931100 1
| -154.287916 |
7,373 | C-193924-4401-34 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.27142000
_cell_length_b 3.27220000
_cell_length_c 3.63342000
_cell_angle_alpha 75.45369000
_cell_angle_beta 75.44305000
_cell_angle_gamma 80.81692000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 36.24581251
_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 0.93731871 0.17915081 0.94278102 1
C C1 1 0.57693737 0.54075991 0.94313584 1
C C2 1 0.36303598 0.32974487 0.70585489 1
C C3 1 0.30850606 0.59597574 0.32423257 1
C C4 1 0.72429077 0.96794977 0.70568339 1
C C5 1 -0.00904970 -0.08767030 0.32421159 1
| -154.201295 |
1,893 | C-126175-5026-19 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42919000
_cell_length_b 3.98094000
_cell_length_c 5.70115000
_cell_angle_alpha 52.97735000
_cell_angle_beta 100.13655000
_cell_angle_gamma 88.52614000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 42.71814668
_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 0.55158696 0.68359543 -0.00047602 1
C C1 1 0.33062896 0.57336645 0.55734296 1
C C2 1 -0.00308593 0.90687396 0.89069965 1
C C3 1 0.66328225 0.23956114 0.22317395 1
C C4 1 0.21858984 1.01734964 0.33351367 1
C C5 1 0.88569572 0.35078347 0.66710759 1
| -154.446965 |
384 | C-28230-7089-4 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46416000
_cell_length_b 3.32599000
_cell_length_c 6.03414000
_cell_angle_alpha 120.54044000
_cell_angle_beta 100.37929000
_cell_angle_gamma 69.80472000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 39.97437182
_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 0.63965930 0.69412049 0.96893561 1
C C1 1 0.16746412 0.51516354 0.84632212 1
C C2 1 0.79375627 0.86335131 0.44805850 1
C C3 1 0.20971341 0.15955404 0.57298343 1
C C4 1 0.01924407 0.34222222 0.36720831 1
C C5 1 0.60282854 1.04650121 0.24252103 1
| -154.117094 |
4,687 | C-41264-888-30 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46167000
_cell_length_b 3.39595000
_cell_length_c 6.06289000
_cell_angle_alpha 109.96305000
_cell_angle_beta 101.69910000
_cell_angle_gamma 111.29554000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 41.18011411
_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 0.09190727 0.20421831 0.40864442 1
C C1 1 0.46424967 0.75229517 0.60418185 1
C C2 1 0.31751076 1.05893366 1.00644881 1
C C3 1 0.93440924 0.81781726 0.47800377 1
C C4 1 0.56035745 0.26870556 0.28188447 1
C C5 1 0.70617072 -0.03837546 -0.12020591 1
| -154.162165 |
2,837 | C-102922-4323-39 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45863000
_cell_length_b 4.54564000
_cell_length_c 7.79590000
_cell_angle_alpha 100.35980000
_cell_angle_beta 118.23305000
_cell_angle_gamma 105.64718000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 68.89359374
_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 0.88123134 0.22286394 0.24867500 1
C C1 1 0.41409016 0.91400350 0.03935632 1
C C2 1 -0.00967814 0.55891499 0.20895373 1
C C3 1 0.16000638 -0.09966156 0.54091836 1
C C4 1 0.43342080 0.85813583 0.40409214 1
C C5 1 0.54269100 0.25569717 0.67824621 1
C C6 1 0.74259878 -0.05167249 0.91359112 1
C C7 1 0.00070308 0.39015656 0.60586027 1
C C8 1 -0.12358299 0.27858089 0.89349694 1
C C9 1 0.30982139 0.58113097 0.08125116 1
C C10 1 0.54524814 0.19162151 0.36853916 1
C C11 1 0.29716327 0.73558328 0.68777349 1
| -154.250694 |
188 | C-72744-8833-13 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46452000
_cell_length_b 3.38025000
_cell_length_c 6.32351000
_cell_angle_alpha 114.29511000
_cell_angle_beta 101.44469000
_cell_angle_gamma 111.14500000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 40.88411907
_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 0.88661925 0.20449420 0.91832002 1
C C1 1 1.20015330 0.55262321 0.19333416 1
C C2 1 0.93002459 0.68885008 0.51808718 1
C C3 1 0.23998221 0.03594423 -0.20705443 1
C C4 1 0.21420677 0.38225358 0.39255099 1
C C5 1 0.91577238 0.85940840 0.31866249 1
| -154.162379 |
5,670 | C-92140-8673-51 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43054000
_cell_length_b 3.41586000
_cell_length_c 5.90350000
_cell_angle_alpha 97.59648000
_cell_angle_beta 87.61280000
_cell_angle_gamma 115.28277000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.92326270
_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 0.44200694 0.58552988 0.22720759 1
C C1 1 -0.00294395 0.69689054 0.33926317 1
C C2 1 0.77521233 0.25218707 0.89387671 1
C C3 1 0.33044899 0.36355132 1.00592807 1
C C4 1 0.66385066 1.03023335 0.67259405 1
C C5 1 1.10861400 0.91886910 0.56054269 1
| -154.462729 |
3,626 | C-40142-1323-36 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46734000
_cell_length_b 3.36272000
_cell_length_c 5.75110000
_cell_angle_alpha 96.73934000
_cell_angle_beta 115.19773000
_cell_angle_gamma 68.84273000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 40.22852671
_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 0.65777792 0.17384099 0.58232768 1
C C1 1 0.19687809 0.34620413 0.70712589 1
C C2 1 0.82902662 0.03822983 0.18563463 1
C C3 1 0.42433420 0.09346192 0.30856509 1
C C4 1 0.59482329 -0.04062521 0.91174279 1
C C5 1 0.05572737 0.78700193 0.78672132 1
| -154.140586 |
9,806 | C-130505-1819-31 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48292000
_cell_length_b 3.74814000
_cell_length_c 3.84067000
_cell_angle_alpha 90.03903000
_cell_angle_beta 89.98924000
_cell_angle_gamma 89.99559000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.74254021
_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 0.60219888 0.81140957 0.25122901 1
C C1 1 0.10218366 0.04001011 0.25086636 1
C C2 1 0.60217999 0.54342962 -0.04323965 1
C C3 1 0.60210377 0.54385280 0.54570881 1
C C4 1 0.10227877 0.30756688 0.95638657 1
C C5 1 1.10220254 0.30799006 0.54533502 1
| -154.158659 |
641 | C-53832-8784-12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.44197000
_cell_length_b 7.13598000
_cell_length_c 5.24597000
_cell_angle_alpha 89.46769000
_cell_angle_beta 89.93582000
_cell_angle_gamma 109.93125000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C14
_cell_volume 85.93530539
_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 0.55505297 0.28281338 0.03484458 1
C C1 1 0.85723063 0.08280603 0.38906257 1
C C2 1 0.92784787 0.15345984 0.65738885 1
C C3 1 0.62530253 0.85292077 0.95245363 1
C C4 1 0.33739024 0.56151285 0.83452887 1
C C5 1 0.15526063 0.88234108 1.07678682 1
C C6 1 0.03984498 0.76573661 0.53105893 1
C C7 1 0.23909450 0.46893661 0.34693589 1
C C8 1 0.52976101 0.75514596 0.69888771 1
C C9 1 0.22624130 0.95261187 0.34537462 1
C C10 1 0.45691326 0.18234840 0.78201266 1
C C11 1 1.04184730 0.26975211 0.20381729 1
C C12 1 0.75170288 0.47897340 0.90460460 1
C C13 1 0.83781250 0.56547360 0.39081670 1
| -154.188847 |
320 | C-170378-1288-35 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.64714000
_cell_length_b 2.44644000
_cell_length_c 8.95492000
_cell_angle_alpha 114.18580000
_cell_angle_beta 103.56808000
_cell_angle_gamma 70.37593000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 68.21439152
_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 0.80998416 0.68230110 0.12456845 1
C C1 1 0.96169631 0.51723590 0.73157176 1
C C2 1 0.67708324 0.48112276 0.94687425 1
C C3 1 0.08558316 1.41138907 0.37044764 1
C C4 1 0.17411294 -0.01452492 0.44935906 1
C C5 1 0.52943657 0.67488266 0.69246958 1
C C6 1 0.02722643 0.14912303 0.84176601 1
C C7 1 0.45947309 -0.00900389 0.88082314 1
C C8 1 0.31122104 0.18526824 0.62664695 1
C C9 1 0.89676596 0.25769815 0.20374735 1
| -154.285483 |
1,043 | C-130548-3221-35 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.99430000
_cell_length_b 2.42866000
_cell_length_c 8.12864000
_cell_angle_alpha 112.20051000
_cell_angle_beta 117.13955000
_cell_angle_gamma 100.75398000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.83947312
_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 0.06419944 0.58220126 0.43740780 1
C C1 1 0.84180660 1.24938776 0.21542154 1
C C2 1 0.73061084 0.58192591 0.10416732 1
C C3 1 0.39885035 0.58260331 0.77075120 1
C C4 1 0.50997043 0.24994712 0.88222256 1
C C5 1 0.17548322 0.24967134 0.54873928 1
| -154.429763 |
2,015 | C-136210-9760-9 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.37677000
_cell_length_b 2.46771000
_cell_length_c 5.23217000
_cell_angle_alpha 89.97909000
_cell_angle_beta 90.50247000
_cell_angle_gamma 111.38481000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 40.59565560
_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 0.30566037 0.91298092 -0.08285756 1
C C1 1 0.18455039 0.35593104 0.31633976 1
C C2 1 0.00819831 -0.23187305 0.44156522 1
C C3 1 0.25713916 0.38896134 1.04167772 1
C C4 1 0.56289630 0.54376042 0.51823653 1
C C5 1 0.38517117 0.95476654 0.64320234 1
| -154.151305 |
5,603 | C-53828-4519-25 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42376000
_cell_length_b 4.19802000
_cell_length_c 4.85776000
_cell_angle_alpha 90.81879000
_cell_angle_beta 119.85029000
_cell_angle_gamma 89.90957000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 42.86480027
_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 0.73332151 0.75313563 0.94065610 1
C C1 1 0.26488481 0.59783339 -0.02830875 1
C C2 1 0.67500275 0.10087267 0.88101235 1
C C3 1 0.32746112 0.16206673 0.53366094 1
C C4 1 0.67171406 0.18862457 0.37817953 1
C C5 1 0.32439316 0.25011130 0.03115542 1
| -154.287153 |
8,632 | C-170916-5949-4 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.69530000
_cell_length_b 4.30129000
_cell_length_c 4.78554000
_cell_angle_alpha 116.36042000
_cell_angle_beta 104.79708000
_cell_angle_gamma 54.04323000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 55.16711862
_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 0.07454307 0.33869592 0.40690790 1
C C1 1 0.93234098 0.35248340 1.09344018 1
C C2 1 0.82489811 0.80575751 0.62066178 1
C C3 1 0.82566814 0.27692207 0.56468719 1
C C4 1 0.71795096 0.73034839 0.09259195 1
C C5 1 0.07173491 1.02412338 0.77883396 1
C C6 1 0.57650674 0.74354887 0.77832438 1
C C7 1 0.57906139 0.05841936 0.40631116 1
| -154.092191 |
4,747 | C-28213-8691-11 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.49085000
_cell_length_b 3.59293000
_cell_length_c 4.35142000
_cell_angle_alpha 84.30533000
_cell_angle_beta 106.61977000
_cell_angle_gamma 110.29268000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 34.99985810
_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 0.52133144 0.40939550 0.12059353 1
C C1 1 0.43904249 0.03833968 0.32623541 1
C C2 1 0.33232779 0.40899741 0.74426176 1
C C3 1 0.14984514 0.66842546 0.12023512 1
C C4 1 -0.03808713 0.66813013 0.74426186 1
C C5 1 1.04439128 1.03802742 0.53854601 1
| -154.194579 |
498 | C-40134-7379-7 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43247000
_cell_length_b 3.88638000
_cell_length_c 4.79270000
_cell_angle_alpha 94.93404000
_cell_angle_beta 73.60544000
_cell_angle_gamma 88.30302000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.23566820
_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 0.21305684 0.43918125 0.25717945 1
C C1 1 -0.12122550 0.77468918 0.92528754 1
C C2 1 0.99184200 0.99379649 0.70075145 1
C C3 1 0.54581415 1.10740180 0.59137938 1
C C4 1 0.65888164 0.32650911 0.36684330 1
C C5 1 0.32459931 0.66201704 0.03495138 1
| -154.461163 |
3,593 | C-90858-8157-40 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.45920000
_cell_length_b 4.27025000
_cell_length_c 4.20658000
_cell_angle_alpha 60.66386000
_cell_angle_beta 50.43425000
_cell_angle_gamma 74.88681000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 53.67353076
_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 1.01536487 0.60462543 0.81931305 1
C C1 1 0.43169301 0.68308985 0.60264470 1
C C2 1 0.87767646 0.92708021 0.56735033 1
C C3 1 0.06265237 -0.07027266 0.11136804 1
C C4 1 0.91763939 0.26544436 0.55663256 1
C C5 1 0.46131960 0.84842124 0.78403641 1
C C6 1 0.83045110 0.60205077 0.27515752 1
C C7 1 0.97556610 0.26641200 0.82980489 1
| -154.085478 |
4,997 | C-176689-6597-32 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47926000
_cell_length_b 3.68895000
_cell_length_c 4.89344000
_cell_angle_alpha 87.23293000
_cell_angle_beta 120.46652000
_cell_angle_gamma 70.38946000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 34.99782992
_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 0.54956598 0.36937239 0.75781396 1
C C1 1 0.16715526 0.73016643 0.05536523 1
C C2 1 1.04248772 0.12840798 0.13017863 1
C C3 1 0.59562702 0.28512787 0.26163391 1
C C4 1 0.99632505 0.21239360 0.62666860 1
C C5 1 0.42578606 0.76737293 0.83279546 1
| -154.314025 |
9,778 | C-106842-844-45 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.30235000
_cell_length_b 4.32522000
_cell_length_c 6.17710000
_cell_angle_alpha 86.10856000
_cell_angle_beta 95.48332000
_cell_angle_gamma 120.33857000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 75.77917076
_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 0.40976378 0.65958247 0.15065474 1
C C1 1 0.41255671 0.86259577 0.54222526 1
C C2 1 0.47133389 0.32775743 0.14572678 1
C C3 1 0.40066100 0.16120947 0.93775219 1
C C4 1 0.71142814 0.83489636 0.36491092 1
C C5 1 0.11834545 0.18391614 0.33094363 1
C C6 1 -0.04811246 0.44371208 0.25580451 1
C C7 1 0.90196134 0.59866106 0.44752038 1
C C8 1 0.44143535 0.85526261 -0.05585015 1
C C9 1 0.41112319 0.36165461 0.75003538 1
C C10 1 0.44641823 0.69708619 0.75575564 1
C C11 1 0.46873718 0.25070701 0.53919063 1
| -154.13921 |
7,645 | C-34639-131-33 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43751000
_cell_length_b 5.65525000
_cell_length_c 7.45909000
_cell_angle_alpha 80.57557000
_cell_angle_beta 99.42295000
_cell_angle_gamma 90.03449000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 100.02872232
_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 0.56664258 0.92929734 0.54221966 1
C C1 1 0.11084270 0.79394600 0.62827076 1
C C2 1 0.09279063 0.54117591 0.58864989 1
C C3 1 0.90908037 0.42772434 0.22677694 1
C C4 1 0.55297025 0.43431019 0.51075475 1
C C5 1 0.81265695 0.06358736 1.03694310 1
C C6 1 0.18543920 0.40587079 0.76980550 1
C C7 1 1.26425259 0.49988944 0.93475028 1
C C8 1 0.81481555 0.38682770 1.03922488 1
C C9 1 0.45371465 0.43640968 0.31458925 1
C C10 1 0.61217543 0.16010864 0.62458595 1
C C11 1 0.26049273 0.99759368 0.92908990 1
C C12 1 0.21836732 0.76485175 0.84911831 1
C C13 1 0.17356130 0.16455035 0.74685863 1
C C14 1 0.91286297 0.97040686 0.23838518 1
C C15 1 0.46064978 -0.04753093 0.33418643 1
| -154.087676 |
4,617 | C-152575-7588-14 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45776000
_cell_length_b 3.19428000
_cell_length_c 9.57269000
_cell_angle_alpha 97.38973000
_cell_angle_beta 82.63962000
_cell_angle_gamma 67.38972000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 67.49416749
_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 0.79200178 0.29757703 0.26586450 1
C C1 1 0.36786409 0.22979111 0.18221053 1
C C2 1 0.28329949 0.52170542 0.05575231 1
C C3 1 0.55969489 1.09008333 0.93204547 1
C C4 1 0.29225716 0.85454916 0.70499814 1
C C5 1 -0.12265067 0.75951383 0.62951507 1
C C6 1 1.04418769 0.56969114 0.48579504 1
C C7 1 0.13463146 0.02391986 0.84860238 1
C C8 1 0.63158084 0.47166671 0.40958444 1
C C9 1 0.64397527 0.79736532 1.05831391 1
| -154.278957 |
3,591 | C-13900-9247-20 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.99856000
_cell_length_b 4.24683000
_cell_length_c 4.19934000
_cell_angle_alpha 119.32644000
_cell_angle_beta 90.38817000
_cell_angle_gamma 111.43200000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 42.24686946
_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 0.63552326 0.76829577 0.65174859 1
C C1 1 -0.03112397 0.10172530 0.31850233 1
C C2 1 0.30206158 0.43510325 0.65268426 1
C C3 1 -0.03094354 0.10123077 0.98565242 1
C C4 1 0.30256652 0.43446989 0.98465068 1
C C5 1 0.63531055 0.76844231 0.31946773 1
| -154.423208 |
646 | C-13925-8845-25 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46929000
_cell_length_b 3.23661000
_cell_length_c 5.17669000
_cell_angle_alpha 87.29405000
_cell_angle_beta 89.99759000
_cell_angle_gamma 67.59620000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 38.20011856
_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 0.24360881 0.20962534 0.85459180 1
C C1 1 0.43672138 0.82675250 0.07450475 1
C C2 1 0.07425370 0.54951836 0.07223897 1
C C3 1 0.74390133 0.20915859 0.70149807 1
C C4 1 0.26762515 0.16648402 0.29384794 1
C C5 1 0.76741953 1.16680470 0.44692207 1
| -154.252927 |
8,612 | C-47640-4572-24 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48699000
_cell_length_b 3.51624000
_cell_length_c 4.97446000
_cell_angle_alpha 89.98640000
_cell_angle_beta 90.02103000
_cell_angle_gamma 90.00401000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 43.50092076
_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 0.54416217 0.59128162 0.93228764 1
C C1 1 0.54424117 0.59126740 0.43227306 1
C C2 1 0.04416938 0.84185707 0.93229711 1
C C3 1 0.54425047 0.34181445 0.18230053 1
C C4 1 0.54415002 0.34189187 0.68230227 1
C C5 1 0.04415559 0.09128498 0.68228284 1
C C6 1 0.04425738 0.09126326 0.18228128 1
C C7 1 0.04424002 0.84185965 0.43229287 1
| -154.552541 |
4,634 | C-41264-888-18 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42500000
_cell_length_b 4.20501000
_cell_length_c 4.86541000
_cell_angle_alpha 89.69686000
_cell_angle_beta 119.97517000
_cell_angle_gamma 89.86554000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 42.97582016
_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 0.25942931 -0.09061940 0.83417945 1
C C1 1 0.26230207 0.99528574 0.33755126 1
C C2 1 0.91204441 0.84686640 0.48697871 1
C C3 1 -0.14854327 0.49880500 0.42780854 1
C C4 1 0.32121660 0.34318250 0.39781310 1
C C5 1 0.91537147 0.93519656 -0.01016966 1
| -154.295626 |
9,964 | C-76038-158-49 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43078000
_cell_length_b 3.09868000
_cell_length_c 8.01890000
_cell_angle_alpha 93.02732000
_cell_angle_beta 105.06743000
_cell_angle_gamma 83.43432000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 57.92421147
_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 0.27558158 0.22998860 0.82486991 1
C C1 1 0.44132331 0.06280810 -0.00893638 1
C C2 1 0.69151715 0.31366708 0.74127236 1
C C3 1 1.02539000 0.98273587 0.07532358 1
C C4 1 0.77520127 0.74566446 0.32737223 1
C C5 1 0.19105213 0.82565581 0.24299201 1
C C6 1 0.94131979 0.57421593 0.49289378 1
C C7 1 0.52548277 0.48961295 0.57647242 1
| -154.451699 |
Subsets and Splits