Unnamed: 0
int64 2
10.1k
| material_id
stringlengths 12
16
| cif
stringlengths 939
1.86k
| energy_per_atom
float64 -154.56
-154.07
|
|---|---|---|---|
2,943 | C-47666-6962-27 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47548000
_cell_length_b 4.29227000
_cell_length_c 4.80813000
_cell_angle_alpha 63.57443000
_cell_angle_beta 104.75897000
_cell_angle_gamma 89.64021000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 43.81653460
_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 0.92307063 0.84027351 0.14551882 1
C C1 1 0.61034071 0.15296889 0.51969936 1
C C2 1 0.35929377 0.07000567 0.01974958 1
C C3 1 0.17196918 0.25693222 0.64554064 1
C C4 1 0.42340877 0.34024181 0.14553662 1
C C5 1 0.67195543 0.75689807 0.64556456 1
C C6 1 0.10985131 0.65289258 0.51976826 1
C C7 1 -0.14075881 0.57005224 1.01969356 1
| -154.53633 |
3,766 | C-13661-7792-10 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47385000
_cell_length_b 4.30619000
_cell_length_c 4.96301000
_cell_angle_alpha 90.01722000
_cell_angle_beta 119.89959000
_cell_angle_gamma 90.00910000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 45.83326706
_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 0.81068938 0.46106676 0.72135144 1
C C1 1 0.81110837 0.96115116 0.22147214 1
C C2 1 0.44992307 0.82150817 0.36034312 1
C C3 1 0.44964254 0.46116996 0.36024118 1
C C4 1 0.44951367 0.32142780 0.86022765 1
C C5 1 0.81113835 0.82141625 0.72146244 1
C C6 1 0.45003804 -0.03891118 0.86035591 1
C C7 1 0.81074237 0.32149728 0.22134573 1
| -154.330015 |
8,147 | C-176648-5645-27 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.40704000
_cell_length_b 3.92000000
_cell_length_c 3.99747000
_cell_angle_alpha 75.01362000
_cell_angle_beta 99.10093000
_cell_angle_gamma 121.05194000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 44.16251489
_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 0.08952606 0.52016708 0.58905284 1
C C1 1 0.68501532 0.30628545 0.39776272 1
C C2 1 0.03228429 -0.04074733 0.08830033 1
C C3 1 0.24659201 0.36303373 0.89737159 1
C C4 1 0.30360875 0.92391746 0.39812535 1
C C5 1 0.65107347 0.57677302 0.08875457 1
| -154.117215 |
2,186 | C-148246-9859-42 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.53131000
_cell_length_b 2.45204000
_cell_length_c 8.24454000
_cell_angle_alpha 89.93201000
_cell_angle_beta 83.75147000
_cell_angle_gamma 133.58380000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 51.11561421
_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 0.38793325 0.90196549 0.28102597 1
C C1 1 1.25871949 0.27419851 0.54051671 1
C C2 1 0.12071523 0.63697279 0.80894066 1
C C3 1 0.30134285 -0.18290654 0.45408079 1
C C4 1 0.43099463 0.44513831 0.19389647 1
C C5 1 0.51686112 0.53180540 0.02420430 1
C C6 1 0.56692481 0.08180731 0.92624971 1
C C7 1 1.17040233 0.18715404 0.71065369 1
| -154.223305 |
9,402 | C-80199-6032-54 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47395000
_cell_length_b 4.28217000
_cell_length_c 4.80319000
_cell_angle_alpha 90.01394000
_cell_angle_beta 120.99720000
_cell_angle_gamma 89.99273000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 43.61771626
_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 0.84742645 0.14375491 0.73419151 1
C C1 1 0.47283117 0.14377024 0.35995550 1
C C2 1 -0.02716883 0.64377024 0.35995550 1
C C3 1 -0.02709282 0.47710780 0.85995211 1
C C4 1 0.47290718 0.97710780 0.85995211 1
C C5 1 -0.15249753 -0.02290753 0.23418811 1
C C6 1 0.34750247 0.47709247 0.23418811 1
C C7 1 0.34742645 0.64375491 0.73419151 1
| -154.523654 |
5,734 | C-102899-3014-15 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48372000
_cell_length_b 2.49155000
_cell_length_c 8.31117000
_cell_angle_alpha 63.01678000
_cell_angle_beta 89.99559000
_cell_angle_gamma 89.98706000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 45.83318765
_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 0.61161329 0.19178721 0.47500314 1
C C1 1 1.11157645 0.02961839 0.58245216 1
C C2 1 0.11143394 0.30345548 0.06066819 1
C C3 1 0.61111865 0.16275999 0.82308512 1
C C4 1 0.61172133 0.45965020 0.29067831 1
C C5 1 0.11169650 0.61834427 0.18347536 1
C C6 1 0.11119086 0.34306823 0.70537388 1
C C7 1 0.61133448 0.48141954 0.94253304 1
| -154.343295 |
3,216 | C-176637-1600-44 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47575000
_cell_length_b 3.72327000
_cell_length_c 4.24858000
_cell_angle_alpha 64.03841000
_cell_angle_beta 89.99939000
_cell_angle_gamma 90.00130000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.21090478
_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 -0.19793561 0.47829225 0.11130759 1
C C1 1 0.80208839 0.91325363 0.83332378 1
C C2 1 0.30212624 0.86689456 0.33415284 1
C C3 1 0.30210115 0.02425369 0.61190765 1
C C4 1 0.80216185 0.07038998 0.11101474 1
C C5 1 1.30211858 0.45907109 0.33410199 1
| -154.295156 |
32 | C-142781-4679-37 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48802000
_cell_length_b 4.30347000
_cell_length_c 4.30464000
_cell_angle_alpha 80.41601000
_cell_angle_beta 73.19635000
_cell_angle_gamma 89.99705000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 43.44998154
_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 0.52767647 0.34209110 0.42740385 1
C C1 1 1.02767647 0.84209110 0.42740385 1
C C2 1 0.83995433 0.77920940 0.80245650 1
C C3 1 0.33995433 0.27920940 0.80245650 1
C C4 1 0.27767647 0.59209110 0.92740385 1
C C5 1 0.77767647 0.09209110 0.92740385 1
C C6 1 0.58995433 0.02920940 0.30245650 1
C C7 1 0.08995433 0.52920940 0.30245650 1
| -154.543788 |
497 | C-40118-1783-26 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.54633000
_cell_length_b 2.45921000
_cell_length_c 10.30408000
_cell_angle_alpha 83.15448000
_cell_angle_beta 74.98357000
_cell_angle_gamma 89.99376000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 61.84421266
_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 0.35186727 0.73718852 0.75085486 1
C C1 1 -0.10447167 1.02111829 0.18682244 1
C C2 1 0.26829290 0.19733968 0.83212401 1
C C3 1 0.66861615 1.15024867 0.92516798 1
C C4 1 0.69463812 0.41618408 0.39739720 1
C C5 1 0.55624035 0.34399954 0.53979787 1
C C6 1 0.57676870 0.60770324 0.01258629 1
C C7 1 0.76302201 0.95215074 0.32637392 1
C C8 1 -0.02264650 0.56051737 0.10561888 1
C C9 1 0.48723277 0.80711407 0.61113956 1
| -154.266445 |
3,933 | C-40102-7970-23 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.49117000
_cell_length_b 3.59417000
_cell_length_c 4.35471000
_cell_angle_alpha 84.29531000
_cell_angle_beta 73.38717000
_cell_angle_gamma 69.65049000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.03130706
_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 0.58367504 0.48006089 0.05714881 1
C C1 1 0.39559316 0.48006089 0.43331257 1
C C2 1 0.21387315 0.22082536 0.05736351 1
C C3 1 0.50224195 0.85100060 0.85136990 1
C C4 1 1.02600597 0.22082536 0.43309788 1
C C5 1 0.10838115 0.85100060 0.63909149 1
| -154.198093 |
253 | C-176679-1286-22 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45352000
_cell_length_b 4.10279000
_cell_length_c 5.81231000
_cell_angle_alpha 51.24305000
_cell_angle_beta 77.94935000
_cell_angle_gamma 89.96495000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.96593486
_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 0.44873137 0.70040424 0.42383201 1
C C1 1 0.48247752 0.44972319 0.35531755 1
C C2 1 0.01386968 0.31997656 0.29425464 1
C C3 1 0.91852995 0.83065664 0.48447959 1
C C4 1 0.18244535 0.52902648 0.96183338 1
C C5 1 0.75388053 0.62195720 0.81678914 1
| -154.194731 |
984 | C-170884-261-51 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47403000
_cell_length_b 4.96615000
_cell_length_c 4.96880000
_cell_angle_alpha 75.58703000
_cell_angle_beta 60.10673000
_cell_angle_gamma 60.09007000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 45.87721428
_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 0.06676626 0.06563989 0.23144093 1
C C1 1 0.56704306 0.56560097 0.73135258 1
C C2 1 0.20551614 -0.07319079 0.73146740 1
C C3 1 0.70567130 0.42684898 0.23136655 1
C C4 1 0.42751935 1.06558226 0.87072436 1
C C5 1 1.06642439 0.42679135 0.87064998 1
C C6 1 0.56614759 0.92683027 0.37073833 1
C C7 1 -0.07232549 0.56562203 0.37062351 1
| -154.337238 |
4,888 | C-34623-4-38 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.37558000
_cell_length_b 4.07915000
_cell_length_c 3.79116000
_cell_angle_alpha 71.42743000
_cell_angle_beta 72.96632000
_cell_angle_gamma 100.24338000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 45.14636047
_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 0.52948533 0.57740478 0.41923773 1
C C1 1 0.67722772 0.73712658 0.68680447 1
C C2 1 0.19217841 0.21541713 0.65908849 1
C C3 1 0.04481620 0.05544626 0.39114065 1
C C4 1 0.87275130 0.21306882 1.05478372 1
C C5 1 0.41527158 0.92546510 0.20174472 1
C C6 1 0.84910492 0.57980996 1.02365466 1
C C7 1 0.30684744 0.86751267 0.87624466 1
| -154.225821 |
8,694 | C-57146-9403-4 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48462000
_cell_length_b 4.08783000
_cell_length_c 4.67662000
_cell_angle_alpha 96.70333000
_cell_angle_beta 74.55376000
_cell_angle_gamma 90.00205000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 45.44650626
_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 0.30543155 0.31012998 0.20018210 1
C C1 1 0.82063041 0.78372986 0.17158537 1
C C2 1 -0.35115193 0.71616959 0.51312358 1
C C3 1 1.14781457 0.48965616 0.51499809 1
C C4 1 0.87794450 0.42812105 0.05613236 1
C C5 1 0.53648514 1.02219067 0.74365480 1
C C6 1 1.03740904 0.24740794 0.74127401 1
C C7 1 0.36464052 0.95426305 0.08544249 1
| -154.367059 |
358 | C-126153-9712-30 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.39997000
_cell_length_b 4.50202000
_cell_length_c 4.17358000
_cell_angle_alpha 86.27943000
_cell_angle_beta 104.48042000
_cell_angle_gamma 66.72634000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 55.85072586
_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 0.14197945 0.72640609 0.44027156 1
C C1 1 0.99928100 0.47073033 0.57582369 1
C C2 1 0.77165058 0.94135179 0.13681760 1
C C3 1 0.23585174 0.90348190 0.70831541 1
C C4 1 0.41875597 0.23388832 0.22513333 1
C C5 1 0.37826832 0.15938984 0.57306968 1
C C6 1 -0.16486867 0.10195652 -0.16199753 1
C C7 1 -0.04071644 0.39577879 -0.07605103 1
C C8 1 0.54258044 0.52789809 0.31078074 1
C C9 1 0.60590940 0.68844833 0.01190965 1
| -154.287193 |
9,564 | C-13642-3422-52 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43955000
_cell_length_b 6.27149000
_cell_length_c 6.02918000
_cell_angle_alpha 119.08156000
_cell_angle_beta 78.26312000
_cell_angle_gamma 101.29867000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 78.41994861
_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 0.11381648 0.82251419 0.56688091 1
C C1 1 0.79458905 0.30398073 0.68041250 1
C C2 1 0.03286966 -0.04367996 0.85872392 1
C C3 1 -0.27254858 0.66494964 0.17172982 1
C C4 1 0.27483554 0.38679621 0.80403574 1
C C5 1 0.82696576 0.10337539 0.41499379 1
C C6 1 1.02709487 0.54528523 0.46765429 1
C C7 1 0.41350798 0.14447897 0.28393646 1
C C8 1 0.50735854 0.42195485 0.38152983 1
C C9 1 0.69900341 0.86492491 0.43722976 1
C C10 1 0.24830732 0.58287090 1.04767804 1
C C11 1 0.49239666 0.00914164 -0.00872334 1
| -154.21764 |
6,291 | C-72740-7131-33 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48767000
_cell_length_b 4.30459000
_cell_length_c 4.30393000
_cell_angle_alpha 60.01466000
_cell_angle_beta 106.77898000
_cell_angle_gamma 125.28398000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 32.58621072
_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 0.39871655 0.62303886 0.69780381 1
C C1 1 0.39871655 0.28970552 0.36447047 1
C C2 1 0.14868722 0.53963361 0.36455563 1
C C3 1 1.14868722 0.87296694 0.69788896 1
C C4 1 1.39871655 0.95637219 0.03113714 1
C C5 1 0.14868722 0.20630028 0.03122229 1
| -154.544788 |
5,518 | C-34600-2154-53 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.52353000
_cell_length_b 4.45432000
_cell_length_c 4.81147000
_cell_angle_alpha 74.24776000
_cell_angle_beta 63.12399000
_cell_angle_gamma 82.48327000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 46.42828058
_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 0.76563275 0.45170972 0.28487007 1
C C1 1 0.43257772 0.91251923 0.90557411 1
C C2 1 -0.37981278 0.48336864 0.61801652 1
C C3 1 0.77091926 0.79196617 0.10579997 1
C C4 1 0.36668169 0.28428707 0.20857875 1
C C5 1 0.51312958 0.25351556 0.87505649 1
C C6 1 0.36088724 0.94426185 0.38765915 1
C C7 1 0.69949414 0.82381436 0.58769753 1
| -154.096413 |
4,818 | C-41264-888-7 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45189000
_cell_length_b 4.67603000
_cell_length_c 6.16481000
_cell_angle_alpha 47.12825000
_cell_angle_beta 78.52364000
_cell_angle_gamma 58.32380000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 42.63971048
_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 0.06522493 0.11508087 0.94803654 1
C C1 1 0.43616202 0.06118346 0.31927501 1
C C2 1 0.56264156 0.18548588 0.81208190 1
C C3 1 0.53919735 0.36726267 0.49906752 1
C C4 1 0.19856989 0.23670502 0.44178487 1
C C5 1 0.09477725 0.93108949 0.26167226 1
| -154.259929 |
6,411 | C-92136-1818-4 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43741000
_cell_length_b 4.85939000
_cell_length_c 10.26268000
_cell_angle_alpha 110.60907000
_cell_angle_beta 83.19452000
_cell_angle_gamma 120.20328000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C14
_cell_volume 98.07189016
_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 0.46164091 1.23462572 0.96743854 1
C C1 1 0.59595586 0.22986683 0.68360927 1
C C2 1 1.51658984 0.36904669 0.13265642 1
C C3 1 0.09267459 0.33496486 0.90559951 1
C C4 1 0.38395373 0.43652776 0.52225317 1
C C5 1 0.10902700 0.86070497 0.92621691 1
C C6 1 0.13486919 0.59976389 0.34958383 1
C C7 1 0.05046013 0.21716047 0.74980181 1
C C8 1 0.77481994 0.35168436 0.57041861 1
C C9 1 1.57184774 0.56870483 0.41188173 1
C C10 1 0.18821027 0.57390813 0.19929565 1
C C11 1 0.44806533 0.69527255 0.91572769 1
C C12 1 0.18749828 0.05885280 0.17376847 1
C C13 1 0.53652990 -0.08467725 0.18845689 1
| -154.243719 |
2,932 | C-136227-7658-31 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48196000
_cell_length_b 3.74579000
_cell_length_c 3.84310000
_cell_angle_alpha 89.98506000
_cell_angle_beta 89.98106000
_cell_angle_gamma 89.99598000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.72891678
_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 0.33654645 0.36523247 0.92657301 1
C C1 1 0.33678899 0.09775070 0.63156950 1
C C2 1 0.33728190 0.36538640 0.33671833 1
C C3 1 -0.16323122 0.86890501 0.63143934 1
C C4 1 0.83727850 0.60160907 0.33667460 1
C C5 1 0.83655429 0.60140265 0.92647862 1
| -154.157496 |
10,094 | C-92146-6335-6 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.74358000
_cell_length_b 2.48306000
_cell_length_c 3.84357000
_cell_angle_alpha 90.00096000
_cell_angle_beta 89.95969000
_cell_angle_gamma 89.98711000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.72802492
_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 0.07188801 0.81576536 0.55599236 1
C C1 1 0.07219711 -0.18431637 -0.03348383 1
C C2 1 0.80427454 -0.18424439 0.26147535 1
C C3 1 0.57565913 0.31577066 0.26123376 1
C C4 1 0.30767566 0.31572896 0.55572713 1
C C5 1 0.30800175 0.31568818 0.96628583 1
| -154.159286 |
9,673 | C-13909-5753-18 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48113000
_cell_length_b 3.68798000
_cell_length_c 4.21809000
_cell_angle_alpha 104.91723000
_cell_angle_beta 90.02892000
_cell_angle_gamma 70.36977000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 34.97152752
_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 0.12135560 0.14403196 0.55064277 1
C C1 1 0.08685151 0.21240438 -0.08452336 1
C C2 1 0.86509135 0.65846657 0.12168663 1
C C3 1 0.54243270 0.30157038 0.42021021 1
C C4 1 0.66453213 0.05663939 0.04695708 1
C C5 1 0.34485790 0.69843602 0.34399007 1
| -154.308569 |
5,583 | C-40130-2113-45 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.44862000
_cell_length_b 5.56402000
_cell_length_c 5.71672000
_cell_angle_alpha 56.03373000
_cell_angle_beta 77.61732000
_cell_angle_gamma 77.28149000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 62.60701114
_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 0.17724025 0.54809804 0.23336275 1
C C1 1 0.30113695 -0.07809862 0.60168020 1
C C2 1 0.73107237 -0.01390524 0.67693451 1
C C3 1 1.02431299 0.36149005 0.72628253 1
C C4 1 0.58397114 0.17234826 0.79414440 1
C C5 1 0.89578904 0.29833252 0.04085217 1
C C6 1 0.45569159 0.82488205 0.39821188 1
C C7 1 0.02713122 0.64602042 0.43623224 1
C C8 1 0.74621803 0.48442794 0.15782109 1
C C9 1 0.45710432 0.10913509 0.10863063 1
| -154.178463 |
7,026 | C-177266-9827-26 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.51082000
_cell_length_b 5.01372000
_cell_length_c 5.67222000
_cell_angle_alpha 77.42563000
_cell_angle_beta 90.01125000
_cell_angle_gamma 90.00191000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 69.69231178
_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 0.70018670 0.12102609 1.05664331 1
C C1 1 0.20029095 0.94104899 0.11958731 1
C C2 1 0.70048403 0.70970392 0.84996233 1
C C3 1 0.20066335 0.87457724 0.38873034 1
C C4 1 0.70103280 0.00440874 0.70305933 1
C C5 1 0.20049912 0.57456059 0.49612049 1
C C6 1 0.70060315 0.51159179 0.66210921 1
C C7 1 0.20043247 0.44836212 0.25775954 1
C C8 1 0.70043902 0.27921776 0.25635349 1
C C9 1 -0.29911053 0.22265620 0.79830020 1
C C10 1 0.70077703 0.01843113 0.45047892 1
C C11 1 1.20038601 0.68671535 1.01813092 1
| -154.258617 |
9,637 | C-141020-5549-22 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46504000
_cell_length_b 3.37486000
_cell_length_c 7.14407000
_cell_angle_alpha 126.80202000
_cell_angle_beta 120.86329000
_cell_angle_gamma 68.96745000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 40.73432677
_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 0.74764040 0.26957910 0.33085875 1
C C1 1 0.21125103 0.96566887 0.20581547 1
C C2 1 0.98408725 0.61829659 0.60543513 1
C C3 1 0.36007346 0.44337836 0.13027948 1
C C4 1 0.58693333 0.78893159 0.73036517 1
C C5 1 0.82307213 1.13946039 0.00502490 1
| -154.15887 |
2,131 | C-189746-9542-20 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43012000
_cell_length_b 4.89523000
_cell_length_c 9.96294000
_cell_angle_alpha 77.79602000
_cell_angle_beta 85.46847000
_cell_angle_gamma 62.06239000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C14
_cell_volume 102.31289209
_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 1.04868807 0.22838825 0.61419278 1
C C1 1 0.28495027 -0.05668890 0.70950711 1
C C2 1 0.71564433 0.22832964 0.27976834 1
C C3 1 0.42890017 0.37222233 0.56683632 1
C C4 1 0.76280269 0.37129987 0.89941378 1
C C5 1 0.85931740 0.65596592 0.13608894 1
C C6 1 0.57085335 0.80048551 0.42338816 1
C C7 1 0.19160010 0.65623319 0.47061822 1
C C8 1 0.90400983 0.79989308 0.75715652 1
C C9 1 0.14319033 0.51419286 0.85169781 1
C C10 1 -0.52129906 0.51235882 1.18354412 1
C C11 1 0.62196799 -0.05839821 1.04119263 1
C C12 1 1.00212861 0.08546450 0.99372548 1
C C13 1 0.33545432 0.08473415 0.32719800 1
| -154.445683 |
2,667 | C-142803-3273-59 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48445000
_cell_length_b 4.08788000
_cell_length_c 5.84249000
_cell_angle_alpha 127.33693000
_cell_angle_beta 102.29366000
_cell_angle_gamma 90.00449000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 45.45394460
_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 0.55803339 0.98395134 0.11185551 1
C C1 1 0.28921415 0.38079324 0.57079374 1
C C2 1 0.94725188 0.28696953 0.88290505 1
C C3 1 0.44841560 0.51485718 0.88537385 1
C C4 1 1.23117910 0.62127359 0.45567136 1
C C5 1 0.77531850 0.87752106 0.54155336 1
C C6 1 0.71627632 0.11793486 0.42642220 1
C C7 1 0.05933386 0.21180629 0.11427651 1
| -154.36832 |
3,159 | C-157672-8945-20 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45499000
_cell_length_b 3.40633000
_cell_length_c 5.79343000
_cell_angle_alpha 74.77427000
_cell_angle_beta 102.21689000
_cell_angle_gamma 68.82696000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 40.98474203
_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 0.37244334 -0.00416383 0.19516280 1
C C1 1 -0.00535555 0.87477755 0.32040624 1
C C2 1 0.59891398 0.13681333 0.78906440 1
C C3 1 0.24421947 0.65242839 0.59711171 1
C C4 1 0.76900411 0.73309900 0.72673136 1
C C5 1 1.12263125 0.21789126 0.91839610 1
| -154.119895 |
3,873 | C-102864-296-19 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.73504000
_cell_length_b 4.66432000
_cell_length_c 4.66885000
_cell_angle_alpha 103.66809000
_cell_angle_beta 83.85313000
_cell_angle_gamma 94.96867000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 57.42555780
_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 0.63197498 0.74843708 0.13949785 1
C C1 1 0.63257210 0.27612366 0.85464686 1
C C2 1 0.63368508 0.56023374 0.32639984 1
C C3 1 0.63135925 0.03804834 0.30186072 1
C C4 1 0.63436295 0.72277616 0.61648416 1
C C5 1 0.63399046 0.27049399 0.16431045 1
C C6 1 0.63279151 0.03189232 0.61061830 1
C C7 1 0.63162528 0.58661779 0.84942601 1
| -154.149021 |
2,683 | C-56518-9542-24 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.38941000
_cell_length_b 4.34823000
_cell_length_c 5.47732000
_cell_angle_alpha 91.75463000
_cell_angle_beta 78.62010000
_cell_angle_gamma 60.70993000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 68.25250654
_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 0.18082262 0.86272780 0.59686834 1
C C1 1 0.76443337 -0.01108020 0.81654123 1
C C2 1 0.00193592 1.03956698 1.01505577 1
C C3 1 0.35421898 0.32227723 0.79710215 1
C C4 1 0.56200428 0.54985957 0.71170095 1
C C5 1 0.63784542 0.69203908 0.16208792 1
C C6 1 0.78745419 -0.05001438 0.24110961 1
C C7 1 1.30524301 0.31256925 0.33005912 1
C C8 1 0.05824408 0.35054766 0.08495685 1
C C9 1 0.51703316 0.78809394 0.92187757 1
C C10 1 0.22366748 0.70479784 0.34689288 1
C C11 1 1.09878599 0.26509414 0.59286151 1
| -154.075098 |
903 | C-9626-8169-3 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.36188000
_cell_length_b 2.45194000
_cell_length_c 7.50117000
_cell_angle_alpha 99.39635000
_cell_angle_beta 85.32104000
_cell_angle_gamma 111.35224000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 56.79968573
_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 0.68962838 0.25480289 0.87522154 1
C C1 1 0.64959138 0.33353207 0.07071717 1
C C2 1 0.57384970 -0.06151839 0.35514984 1
C C3 1 0.86694406 0.79766086 0.78508402 1
C C4 1 0.62665042 0.86840339 0.16238817 1
C C5 1 0.49340475 0.54001940 0.64313313 1
C C6 1 0.54301282 0.46830672 0.44725034 1
C C7 1 0.31520679 -0.00415145 0.73364489 1
| -154.206324 |
3,269 | C-172961-4783-19 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45191000
_cell_length_b 5.23969000
_cell_length_c 6.68782000
_cell_angle_alpha 93.65334000
_cell_angle_beta 90.00481000
_cell_angle_gamma 89.98449000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C14
_cell_volume 85.74547754
_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 0.73847671 0.28373273 0.75053919 1
C C1 1 0.23872224 0.50245368 0.02792408 1
C C2 1 0.23919054 0.77446109 0.98045653 1
C C3 1 1.23872654 0.23498632 0.26866200 1
C C4 1 -0.25990391 0.79576109 0.66433611 1
C C5 1 1.23838329 0.23529764 0.65427793 1
C C6 1 0.24026176 0.79386136 0.76341553 1
C C7 1 0.73866548 0.35332856 0.96932908 1
C C8 1 0.23898905 0.53509692 0.25682529 1
C C9 1 0.73879454 0.90261118 0.46253807 1
C C10 1 0.73866106 0.15648932 0.14194158 1
C C11 1 0.73904889 0.87208053 0.09132057 1
C C12 1 0.23844569 0.08026391 0.45729421 1
C C13 1 0.73898633 0.70436736 0.28851005 1
| -154.248381 |
704 | C-176681-3152-16 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.86468000
_cell_length_b 5.10895000
_cell_length_c 5.98961000
_cell_angle_alpha 129.21434000
_cell_angle_beta 127.13505000
_cell_angle_gamma 43.56545000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 45.03466462
_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 0.22822985 0.83662425 0.18719720 1
C C1 1 0.01296222 0.24235520 0.37882990 1
C C2 1 0.57560272 1.18204499 0.87865121 1
C C3 1 -0.04272934 0.80091806 0.87832685 1
C C4 1 1.17197846 0.39525646 0.68676432 1
C C5 1 0.60903130 0.45564095 0.18696983 1
| -154.128307 |
1,012 | C-189746-9542-8 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47304000
_cell_length_b 4.46822000
_cell_length_c 4.24945000
_cell_angle_alpha 111.39815000
_cell_angle_beta 90.01231000
_cell_angle_gamma 123.59071000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.16143038
_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 0.80959730 0.07262399 0.86880553 1
C C1 1 0.29006154 0.05290184 0.64607817 1
C C2 1 0.24424206 0.50760204 0.14669806 1
C C3 1 0.40106567 0.66437609 0.86879331 1
C C4 1 0.85525775 0.61823148 0.36816784 1
C C5 1 0.69842597 0.46114626 0.64600019 1
| -154.29637 |
9,670 | C-91001-799-27 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.52172000
_cell_length_b 6.35121000
_cell_length_c 7.31823000
_cell_angle_alpha 98.49406000
_cell_angle_beta 113.33484000
_cell_angle_gamma 98.88965000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C18
_cell_volume 103.47079730
_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 0.54647791 0.07554417 0.24572913 1
C C1 1 0.31128137 0.29643558 -0.04238536 1
C C2 1 0.22284448 0.58214205 0.41485029 1
C C3 1 0.19022048 0.54834509 0.72630930 1
C C4 1 0.07166942 0.66249957 0.05360403 1
C C5 1 0.44842323 0.83124767 0.25705235 1
C C6 1 0.42854679 0.19323409 0.59449062 1
C C7 1 0.32894291 0.94453234 0.58431324 1
C C8 1 0.20897379 0.19714280 0.35239986 1
C C9 1 0.97407820 0.41823648 0.06447661 1
C C10 1 0.33601134 0.08597397 1.02520193 1
C C11 1 0.07976013 0.79525276 0.37214942 1
C C12 1 0.90107773 0.87137111 0.67923006 1
C C13 1 0.29558013 0.91075867 0.89524719 1
C C14 1 1.18373091 0.40718853 0.28485242 1
C C15 1 0.43986485 0.69837495 0.93831369 1
C C16 1 0.61655592 0.62042298 0.63070066 1
C C17 1 0.09086810 0.29968069 0.71575284 1
| -154.108702 |
1,050 | C-13667-2059-47 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.41761000
_cell_length_b 4.81612000
_cell_length_c 4.92625000
_cell_angle_alpha 60.74046000
_cell_angle_beta 71.30556000
_cell_angle_gamma 45.18799000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 50.14630861
_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 0.71503065 0.03510803 0.12018475 1
C C1 1 0.71500552 0.70655862 0.12014065 1
C C2 1 0.15330283 0.24282216 0.26653635 1
C C3 1 0.65333833 0.24281448 0.76657083 1
C C4 1 0.15336585 0.91423609 0.26658539 1
C C5 1 0.21503754 0.70655489 0.62016288 1
C C6 1 0.21503622 0.03514343 0.62016916 1
C C7 1 0.65335196 0.91428660 0.76658280 1
| -154.129898 |
7,271 | C-9643-4757-8 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45580000
_cell_length_b 5.36198000
_cell_length_c 7.67767000
_cell_angle_alpha 75.28505000
_cell_angle_beta 89.96875000
_cell_angle_gamma 90.02490000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 97.78324605
_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 0.57806934 0.01787508 0.64466178 1
C C1 1 0.58449204 0.48637744 0.70798223 1
C C2 1 0.57974286 0.19954458 0.45576368 1
C C3 1 0.57984287 0.40033947 0.90727773 1
C C4 1 0.07767212 -0.01027386 0.73753338 1
C C5 1 1.07741333 0.97353253 0.93682609 1
C C6 1 0.57747959 1.08194659 0.27863052 1
C C7 1 0.08048772 0.38093936 0.45580311 1
C C8 1 0.07624613 0.48582948 0.14871371 1
C C9 1 0.08470437 0.46233287 0.62595875 1
C C10 1 0.07680753 0.62316011 0.29571242 1
C C11 1 0.57647189 0.79883345 0.25230718 1
C C12 1 0.57692773 0.56950552 0.03822478 1
C C13 1 0.57710324 0.84425671 0.02876231 1
C C14 1 0.07760121 0.20327672 0.17788332 1
C C15 1 0.07914891 0.23425496 0.97180240 1
| -154.168669 |
925 | C-96700-8739-50 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.66361000
_cell_length_b 3.64584000
_cell_length_c 5.67230000
_cell_angle_alpha 70.17291000
_cell_angle_beta 57.84918000
_cell_angle_gamma 87.85731000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.15845482
_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 0.71509321 0.82588489 0.74318803 1
C C1 1 0.21305864 0.38406543 0.24217442 1
C C2 1 0.52369295 1.03743084 0.93467037 1
C C3 1 0.52441200 0.42297521 0.93443878 1
C C4 1 0.02339005 -0.01881594 0.43319221 1
C C5 1 1.21374385 0.76934755 0.24206859 1
| -154.089326 |
940 | C-137407-1541-21 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46942000
_cell_length_b 7.84913000
_cell_length_c 6.76464000
_cell_angle_alpha 65.34114000
_cell_angle_beta 108.09565000
_cell_angle_gamma 77.01419000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C18
_cell_volume 103.30230888
_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 0.13066717 -0.02626096 0.80597565 1
C C1 1 0.94424962 -0.02277504 0.56552581 1
C C2 1 0.23491351 0.29546515 0.52726972 1
C C3 1 0.20856225 0.95281475 0.25570523 1
C C4 1 0.31767503 0.22681663 0.90724477 1
C C5 1 0.60057459 0.19002901 0.31233684 1
C C6 1 0.99536844 0.31951998 0.28988262 1
C C7 1 0.63315798 0.36071313 0.82809498 1
C C8 1 -0.23778122 0.65848666 0.67408521 1
C C9 1 0.55452863 0.08578739 0.16647950 1
C C10 1 0.26770816 0.46258429 0.55682088 1
C C11 1 0.48682130 0.88305237 0.53066145 1
C C12 1 0.45999916 0.11032197 0.77130917 1
C C13 1 0.23494758 0.76900778 0.21526058 1
C C14 1 -0.41200866 0.75761308 0.07310089 1
C C15 1 0.69355568 0.54849699 0.07237117 1
C C16 1 0.60377371 0.59395172 0.48131964 1
C C17 1 0.48330747 0.55803109 0.83467588 1
| -154.091886 |
3,180 | C-136243-305-13 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42872000
_cell_length_b 4.43661000
_cell_length_c 6.84345000
_cell_angle_alpha 96.63012000
_cell_angle_beta 95.81889000
_cell_angle_gamma 93.29567000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 72.69068089
_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 0.18338104 1.02606023 0.53937508 1
C C1 1 0.04594147 0.49498177 0.26926900 1
C C2 1 0.78547043 0.42917377 0.73622698 1
C C3 1 0.44885296 0.09290835 0.07198897 1
C C4 1 0.25172928 0.29408058 0.67084114 1
C C5 1 -0.01907075 0.22728577 0.13795141 1
C C6 1 0.38434722 -0.17281269 0.93771656 1
C C7 1 0.64804778 0.89300180 0.47169518 1
C C8 1 0.85166559 0.69441566 0.86974922 1
C C9 1 0.57963269 0.62932197 0.33580634 1
| -154.427519 |
1,247 | C-9622-7780-37 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.51363000
_cell_length_b 3.63529000
_cell_length_c 9.59473000
_cell_angle_alpha 80.17071000
_cell_angle_beta 102.47143000
_cell_angle_gamma 87.97254000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 84.11090975
_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 0.06919468 0.74667058 0.09267890 1
C C1 1 0.04732884 0.43770853 0.54455240 1
C C2 1 0.84485511 0.34000592 0.85563011 1
C C3 1 0.86711414 0.63201924 0.40244557 1
C C4 1 0.04346571 0.06215736 0.54566130 1
C C5 1 0.75374197 0.37129630 0.29484836 1
C C6 1 0.73319428 0.61357963 0.73626695 1
C C7 1 0.40255807 0.18993809 0.91668928 1
C C8 1 0.16022341 0.69957455 0.65155425 1
C C9 1 0.18001231 0.46518239 0.21009379 1
C C10 1 -0.13007983 0.00858760 0.40065967 1
C C11 1 0.51129180 0.89932451 1.03178192 1
| -154.067317 |
1,494 | C-184052-2353-3 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.49050000
_cell_length_b 4.35200000
_cell_length_c 3.59316000
_cell_angle_alpha 84.29580000
_cell_angle_beta 69.68574000
_cell_angle_gamma 73.37299000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 34.99564759
_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 0.62477302 0.44843766 0.17219222 1
C C1 1 0.73038738 0.86667568 0.54181562 1
C C2 1 0.54257867 0.24258129 0.54200378 1
C C3 1 -0.08769188 0.24257243 0.80183190 1
C C4 1 1.01941172 0.66066969 0.17199944 1
C C5 1 0.10125748 0.86637835 0.80143443 1
| -154.195183 |
9,328 | C-92118-6527-46 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46300000
_cell_length_b 3.80224000
_cell_length_c 7.39822000
_cell_angle_alpha 82.89986000
_cell_angle_beta 99.61016000
_cell_angle_gamma 108.90772000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 64.44577850
_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 0.64265121 0.31412101 -0.00574529 1
C C1 1 0.65944505 0.98279144 0.36170384 1
C C2 1 0.47016460 0.56322962 0.40249599 1
C C3 1 0.14606180 0.59815611 0.71743267 1
C C4 1 0.81410239 0.09182025 0.56052354 1
C C5 1 0.99160156 0.48858454 0.51909877 1
C C6 1 0.22576608 0.19140664 0.28607333 1
C C7 1 0.58046249 0.38986734 0.79345411 1
C C8 1 1.16745266 0.27222452 0.08522910 1
C C9 1 0.33680165 0.01846353 0.67751514 1
| -154.217742 |
3,721 | C-80150-2770-42 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.52366000
_cell_length_b 4.37234000
_cell_length_c 4.44854000
_cell_angle_alpha 73.83953000
_cell_angle_beta 80.85408000
_cell_angle_gamma 85.65188000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 46.52171118
_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 0.68365854 0.06211380 0.78648662 1
C C1 1 0.43184091 0.11934061 0.30035676 1
C C2 1 0.89465474 0.21276085 0.45569288 1
C C3 1 0.50789467 0.75186559 0.31424502 1
C C4 1 0.93376418 0.50612422 0.84149257 1
C C5 1 0.45559376 0.29969589 0.95053980 1
C C6 1 -0.02892687 0.57169041 0.47571164 1
C C7 1 0.73304547 0.77421994 -0.02911059 1
| -154.078538 |
8,874 | C-184074-4085-48 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.85381000
_cell_length_b 4.55539000
_cell_length_c 6.61290000
_cell_angle_alpha 82.70573000
_cell_angle_beta 111.36696000
_cell_angle_gamma 113.37609000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 73.47326435
_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 0.30118730 0.23240381 0.53682116 1
C C1 1 0.89558257 0.40345700 0.95723236 1
C C2 1 0.90878950 0.23194733 0.14449309 1
C C3 1 -0.01053827 0.73427489 0.72466273 1
C C4 1 0.97669715 0.90575114 0.53728482 1
C C5 1 0.58463832 0.90535851 0.14488693 1
C C6 1 0.27653424 0.40386956 0.34042935 1
C C7 1 0.61076195 0.73383777 0.34094190 1
C C8 1 0.66482700 0.40438616 0.72383646 1
C C9 1 0.22058365 0.73335793 0.95800238 1
| -154.121656 |
44 | C-47633-513-28 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.46540000
_cell_length_b 3.46458000
_cell_length_c 7.09218000
_cell_angle_alpha 60.72476000
_cell_angle_beta 89.90129000
_cell_angle_gamma 90.02139000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 74.27435668
_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 0.87408437 0.82696733 0.52239734 1
C C1 1 0.06319781 0.82736006 0.02258525 1
C C2 1 0.37423144 0.14020738 1.02242268 1
C C3 1 0.21783114 0.85711003 0.64842356 1
C C4 1 0.71823200 0.85805684 0.14840818 1
C C5 1 0.06234450 0.07518973 0.77445124 1
C C6 1 0.21850439 0.35775539 0.14862007 1
C C7 1 0.37355401 0.38763486 0.77420430 1
C C8 1 0.56312159 0.13943803 0.52255860 1
C C9 1 0.56272757 0.38790354 0.27434113 1
C C10 1 -0.12636039 0.07594100 0.27428679 1
C C11 1 0.71807988 0.35679080 0.64862634 1
| -154.274522 |
7,219 | C-72718-9015-12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48009000
_cell_length_b 3.68919000
_cell_length_c 4.89296000
_cell_angle_alpha 92.78875000
_cell_angle_beta 59.56495000
_cell_angle_gamma 70.38614000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.01671269
_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 0.41181669 0.08045212 0.14338338 1
C C1 1 0.36598372 0.16554084 0.64703082 1
C C2 1 0.53539440 0.68255084 0.21859623 1
C C3 1 0.79458595 0.72031469 0.44081380 1
C C4 1 0.91905539 0.32197079 0.51591428 1
C C5 1 -0.03601466 0.23760732 1.01232859 1
| -154.316656 |
6,478 | C-76036-7014-42 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43249000
_cell_length_b 4.20429000
_cell_length_c 8.53970000
_cell_angle_alpha 83.60255000
_cell_angle_beta 93.88012000
_cell_angle_gamma 90.05172000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 86.58987785
_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 0.86823966 0.69044343 0.62662085 1
C C1 1 1.20160651 0.59900200 0.29389988 1
C C2 1 0.03051997 0.27013940 0.95278304 1
C C3 1 0.53074594 0.43746654 0.95258421 1
C C4 1 -0.13178648 0.02311892 0.62661095 1
C C5 1 0.03073758 0.93746380 0.95258705 1
C C6 1 0.36820135 0.52311519 0.62660568 1
C C7 1 0.20201168 0.93196266 0.29332108 1
C C8 1 0.53053166 0.77015369 0.95278128 1
C C9 1 0.70202071 0.43197313 0.29330081 1
C C10 1 0.36822981 0.19043029 0.62660920 1
C C11 1 0.70160801 0.09901004 0.29388728 1
| -154.459898 |
8,996 | C-72734-9855-4 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45289000
_cell_length_b 4.05567000
_cell_length_c 5.95491000
_cell_angle_alpha 130.02798000
_cell_angle_beta 101.88343000
_cell_angle_gamma 89.98552000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.69360873
_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 0.88169442 0.13075703 0.05660316 1
C C1 1 0.92750127 0.90616556 0.14619901 1
C C2 1 0.35336804 0.26313592 0.99846103 1
C C3 1 0.62056787 0.97633944 0.53100573 1
C C4 1 0.19194430 1.06343596 0.67352796 1
C C5 1 0.45701700 0.77495279 0.20557411 1
| -154.228963 |
186 | C-9643-4757-44 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42839000
_cell_length_b 4.16370000
_cell_length_c 6.30390000
_cell_angle_alpha 78.13153000
_cell_angle_beta 101.06141000
_cell_angle_gamma 90.01467000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 61.16683957
_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 0.73250977 0.32286584 0.88816717 1
C C1 1 0.94768786 0.85057141 0.29614641 1
C C2 1 0.07594251 0.19490343 0.57601787 1
C C3 1 0.28592342 0.35920964 -0.00899240 1
C C4 1 0.43418900 0.70294351 0.27131896 1
C C5 1 0.96112212 0.18629101 0.33702595 1
C C6 1 0.62842485 0.23007285 0.67906922 1
C C7 1 0.40783807 0.36710261 0.23022021 1
| -154.283053 |
1,895 | C-28258-8310-38 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.44593000
_cell_length_b 6.37679000
_cell_length_c 4.56985000
_cell_angle_alpha 87.46648000
_cell_angle_beta 105.41102000
_cell_angle_gamma 101.03335000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 67.44219630
_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 0.54579892 0.56388806 0.78826124 1
C C1 1 0.76908218 0.48020149 0.31312483 1
C C2 1 1.18020610 0.35378577 0.26119933 1
C C3 1 0.07390886 0.14307619 0.26461526 1
C C4 1 0.53643705 0.01714673 0.31575854 1
C C5 1 -0.04150539 0.52941078 0.64601917 1
C C6 1 0.32744122 0.82063398 0.09567129 1
C C7 1 0.75606441 0.67565693 0.09592417 1
C C8 1 0.67491927 -0.03562605 0.64703240 1
C C9 1 0.22703928 0.92990212 0.78879307 1
| -154.160598 |
1,682 | C-177264-2024-36 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45920000
_cell_length_b 6.41134000
_cell_length_c 6.75484000
_cell_angle_alpha 43.81426000
_cell_angle_beta 79.36541000
_cell_angle_gamma 78.93872000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 72.19720686
_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 0.14540977 0.55511151 1.01772464 1
C C1 1 0.94064153 0.36984619 0.62999864 1
C C2 1 0.86486046 0.71267383 0.43603898 1
C C3 1 0.18528966 1.00419443 0.50972266 1
C C4 1 0.83786972 0.27900857 0.91931473 1
C C5 1 0.59053186 0.64445235 0.03982898 1
C C6 1 0.29394257 0.74511194 0.54479977 1
C C7 1 0.62845361 0.09420325 0.53136120 1
C C8 1 0.90963319 0.93599282 0.11317423 1
C C9 1 0.27435388 0.43629118 0.88902242 1
C C10 1 0.50386350 0.21239636 0.66037734 1
C C11 1 0.47967956 0.90377928 1.00472920 1
| -154.234454 |
2,987 | C-56489-4783-15 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48802000
_cell_length_b 4.30544000
_cell_length_c 4.30413000
_cell_angle_alpha 99.58635000
_cell_angle_beta 89.98185000
_cell_angle_gamma 73.22803000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 43.47099977
_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 0.62282174 0.32284368 0.12960815 1
C C1 1 0.43570492 0.69757427 0.19185500 1
C C2 1 0.37256400 0.82284948 0.87959671 1
C C3 1 0.87267627 0.82282129 0.37959139 1
C C4 1 0.93555939 0.69753862 0.69189543 1
C C5 1 0.18581713 0.19753282 0.94190687 1
C C6 1 0.12267621 0.32280803 0.62964857 1
C C7 1 0.68570487 0.19756101 0.44191219 1
| -154.547236 |
1,436 | C-170382-4594-33 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.57300000
_cell_length_b 4.11862000
_cell_length_c 8.52446000
_cell_angle_alpha 72.83598000
_cell_angle_beta 103.71386000
_cell_angle_gamma 92.11321000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C14
_cell_volume 83.79839394
_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 0.37718818 0.55265105 0.66134332 1
C C1 1 0.17937268 0.25593915 0.74799481 1
C C2 1 1.00391662 0.86775128 0.16763392 1
C C3 1 0.81587016 0.79142528 0.91226348 1
C C4 1 0.63554893 0.13288891 0.34051688 1
C C5 1 0.31548198 0.01467875 0.91404378 1
C C6 1 0.95485230 0.56167033 1.10090479 1
C C7 1 0.68373376 0.77706297 0.73064167 1
C C8 1 0.23590039 0.55427700 0.47722810 1
C C9 1 0.44658947 0.05624076 0.08577348 1
C C10 1 0.13841825 -0.09564917 0.34669061 1
C C11 1 -0.13547331 0.08760144 0.64341841 1
C C12 1 0.73141299 0.32893491 0.46995662 1
C C13 1 0.49279541 0.35479525 0.15006174 1
| -154.080388 |
3,949 | C-189736-8326-28 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42485000
_cell_length_b 4.21359000
_cell_length_c 4.20756000
_cell_angle_alpha 89.12255000
_cell_angle_beta 89.97018000
_cell_angle_gamma 90.01627000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 42.98495376
_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 0.35966989 0.77002303 1.02710793 1
C C1 1 0.85972715 0.27252799 0.11573336 1
C C2 1 0.35971006 0.11730108 0.08746457 1
C C3 1 0.35937240 0.71070442 0.67980587 1
C C4 1 0.85943453 0.67844611 0.52466381 1
C C5 1 -0.14047994 0.61972008 0.17719946 1
| -154.307801 |
5,223 | C-96678-2884-41 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45283000
_cell_length_b 3.39037000
_cell_length_c 5.77708000
_cell_angle_alpha 114.20064000
_cell_angle_beta 78.20237000
_cell_angle_gamma 110.58264000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 40.92028408
_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 0.65087967 0.21840790 0.01564235 1
C C1 1 0.18852679 0.87707815 0.61329936 1
C C2 1 0.79123642 0.95920147 0.48371610 1
C C3 1 0.02623310 0.36381194 0.42198336 1
C C4 1 0.62761037 0.44396470 0.29142771 1
C C5 1 0.15394685 0.09659304 0.88987141 1
| -154.113859 |
7,865 | C-13923-8552-35 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42808000
_cell_length_b 5.64290000
_cell_length_c 3.96622000
_cell_angle_alpha 126.73905000
_cell_angle_beta 91.29033000
_cell_angle_gamma 100.54278000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 42.20855027
_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 0.15017847 0.99094097 0.42515545 1
C C1 1 0.81676559 0.32373075 0.09214554 1
C C2 1 1.03911055 0.76722358 -0.01873359 1
C C3 1 0.70545991 0.09974742 0.64831124 1
C C4 1 0.37245089 0.43367219 0.31488921 1
C C5 1 0.48345749 0.65742568 0.75873565 1
| -154.430128 |
1,379 | C-176681-3152-43 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.31995000
_cell_length_b 4.21447000
_cell_length_c 5.96747000
_cell_angle_alpha 90.06984000
_cell_angle_beta 99.04889000
_cell_angle_gamma 129.13667000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 63.40417159
_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 0.54789744 0.55964617 0.43845726 1
C C1 1 0.76057416 0.66599981 0.85005624 1
C C2 1 0.89129131 0.88669431 0.07616761 1
C C3 1 0.41796608 0.64988951 0.21249120 1
C C4 1 0.65489416 0.78384946 0.64439188 1
C C5 1 0.54922461 0.23466188 0.43833594 1
C C6 1 0.41817686 0.01335875 0.21252971 1
C C7 1 -0.34613469 0.11697367 0.64433930 1
C C8 1 0.76160924 0.34093466 0.85008250 1
C C9 1 0.89157593 0.25019259 0.07618787 1
| -154.254108 |
9,596 | C-47654-5863-37 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45686000
_cell_length_b 3.66415000
_cell_length_c 6.41176000
_cell_angle_alpha 74.52386000
_cell_angle_beta 90.02654000
_cell_angle_gamma 70.41949000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 52.15344011
_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 0.01053786 0.86688976 0.36578748 1
C C1 1 0.50882513 -0.12992902 0.84569304 1
C C2 1 0.23277766 0.41856775 0.41787281 1
C C3 1 0.22914725 0.42745026 0.16933253 1
C C4 1 0.95707954 -0.02713769 0.74026202 1
C C5 1 0.60764385 0.67310751 0.08187575 1
C C6 1 0.45441903 0.97893442 0.22031073 1
C C7 1 0.85629887 0.17300161 0.50454225 1
| -154.288126 |
5,909 | C-145298-5550-53 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42063000
_cell_length_b 2.69576000
_cell_length_c 12.80184000
_cell_angle_alpha 100.45804000
_cell_angle_beta 95.79312000
_cell_angle_gamma 86.95225000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 81.67847882
_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 0.36465901 0.84169078 0.18673907 1
C C1 1 0.30540768 -0.12105008 0.07743915 1
C C2 1 0.63729968 0.15918653 0.73809783 1
C C3 1 0.47852088 0.79136490 0.40397077 1
C C4 1 0.89220777 0.81879145 0.24057446 1
C C5 1 -0.04864342 0.78552773 0.34895276 1
C C6 1 0.05928788 0.92632718 0.57102088 1
C C7 1 0.71774429 -0.17317980 0.90678208 1
C C8 1 0.11330428 0.08035938 0.68302689 1
C C9 1 0.69509391 0.28408714 0.85461474 1
C C10 1 0.53450876 0.86357096 0.51547474 1
C C11 1 0.77857677 0.88448792 0.02327563 1
| -154.196666 |
4,690 | C-177222-86-52 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46535000
_cell_length_b 3.21419000
_cell_length_c 7.37245000
_cell_angle_alpha 90.90828000
_cell_angle_beta 99.59350000
_cell_angle_gamma 112.54768000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 52.99548052
_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 0.94712458 0.43774112 0.82363501 1
C C1 1 0.63393406 0.34807509 0.29024983 1
C C2 1 0.19258616 0.35573283 0.39857663 1
C C3 1 0.47227569 0.75585093 0.55836025 1
C C4 1 1.02325851 0.40826113 0.00776001 1
C C5 1 0.38764077 0.42892254 0.71528269 1
C C6 1 0.10922055 0.03108348 0.55585829 1
C C7 1 0.56173278 0.38718148 0.10679908 1
| -154.259304 |
2,129 | C-90843-1323-59 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48774000
_cell_length_b 3.51516000
_cell_length_c 4.97350000
_cell_angle_alpha 90.00094000
_cell_angle_beta 90.01177000
_cell_angle_gamma 89.99806000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 43.49228243
_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 0.89449465 0.81559151 0.58836692 1
C C1 1 0.39449465 0.56639954 0.08836692 1
C C2 1 0.39449465 0.31559151 0.33836692 1
C C3 1 0.39449465 0.31559151 0.83836692 1
C C4 1 0.89449465 0.06639954 0.33836692 1
C C5 1 0.39449465 0.56639954 0.58836692 1
C C6 1 0.89449465 0.81559151 0.08836692 1
C C7 1 0.89449465 0.06639954 0.83836692 1
| -154.543241 |
317 | C-107740-6840-47 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45667000
_cell_length_b 3.66762000
_cell_length_c 6.47904000
_cell_angle_alpha 73.41400000
_cell_angle_beta 89.99878000
_cell_angle_gamma 70.41235000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 52.41359294
_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 0.19568580 0.49378270 0.78417045 1
C C1 1 0.60326390 0.67721018 0.06725286 1
C C2 1 0.97820846 0.92548605 0.98037885 1
C C3 1 1.24607821 0.38820376 0.41024295 1
C C4 1 0.69983655 0.48226155 0.30346866 1
C C5 1 0.75455246 0.37556445 0.92944374 1
C C6 1 -0.03176566 0.94438712 0.73347021 1
C C7 1 0.34440918 0.19311670 0.64630519 1
| -154.292784 |
3,817 | C-136263-7925-30 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48405000
_cell_length_b 3.92595000
_cell_length_c 6.39605000
_cell_angle_alpha 79.63488000
_cell_angle_beta 101.18555000
_cell_angle_gamma 108.44196000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 57.57559037
_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 0.68133543 0.79022205 0.86360349 1
C C1 1 0.45327122 0.38602694 0.81722723 1
C C2 1 0.82112672 0.21148414 0.72867557 1
C C3 1 0.26600460 0.82247517 0.00087299 1
C C4 1 0.07498110 1.04701473 0.40292202 1
C C5 1 0.70772281 1.22297012 0.49122639 1
C C6 1 0.85339055 0.64265403 0.35674301 1
C C7 1 0.05738393 0.24223438 0.17290233 1
C C8 1 0.46884000 0.19042379 0.04715357 1
C C9 1 0.26932423 0.61131224 0.21936182 1
| -154.23355 |
2,237 | C-56503-8782-4 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43304000
_cell_length_b 5.41412000
_cell_length_c 6.42953000
_cell_angle_alpha 84.65301000
_cell_angle_beta 79.02193000
_cell_angle_gamma 89.96126000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 82.77040126
_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 0.02153473 0.34523503 0.40957934 1
C C1 1 0.84301641 0.72220029 0.76929671 1
C C2 1 0.81429503 0.45353748 0.82169171 1
C C3 1 0.69130001 0.36693188 0.06748235 1
C C4 1 0.33647801 0.84413860 0.78167904 1
C C5 1 0.71019936 0.09051161 1.02832060 1
C C6 1 1.12437389 0.72578856 0.19387211 1
C C7 1 0.35270797 0.32423333 0.74714491 1
C C8 1 0.46810112 0.32323656 0.51490026 1
C C9 1 0.28366097 0.07851315 0.88406084 1
C C10 1 0.13283218 0.44592439 0.18233896 1
C C11 1 0.63309251 0.85406534 0.17590009 1
| -154.204448 |
8,907 | C-92130-9945-14 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48091000
_cell_length_b 3.68803000
_cell_length_c 4.21432000
_cell_angle_alpha 104.75694000
_cell_angle_beta 90.07417000
_cell_angle_gamma 70.38466000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 34.97342024
_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 0.97357336 0.18408308 0.87193404 1
C C1 1 0.23240348 0.66729478 0.30076386 1
C C2 1 -0.24823018 0.62893846 0.07818504 1
C C3 1 0.43453380 0.26864218 0.37549511 1
C C4 1 0.01258017 0.11241578 0.50675567 1
C C5 1 0.55219587 0.02685072 0.00281288 1
| -154.306763 |
10,147 | C-193938-7314-45 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48850000
_cell_length_b 4.30559000
_cell_length_c 4.30613000
_cell_angle_alpha 120.00263000
_cell_angle_beta 106.79784000
_cell_angle_gamma 106.77425000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 32.61589943
_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 0.21719678 0.23509889 0.41343234 1
C C1 1 0.96699314 0.48495791 0.66328251 1
C C2 1 0.96698643 0.15160474 -0.00341398 1
C C3 1 1.21719330 0.56842960 1.08009469 1
C C4 1 -0.03301009 0.81827403 0.32992367 1
C C5 1 0.21719006 -0.09825428 0.74673586 1
| -154.54797 |
3,553 | C-13677-4233-39 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.42717000
_cell_length_b 3.26454000
_cell_length_c 4.54418000
_cell_angle_alpha 89.89707000
_cell_angle_beta 71.36843000
_cell_angle_gamma 89.83776000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 48.17623515
_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 0.87069267 0.20478173 0.18899107 1
C C1 1 0.51017395 0.48355255 0.35482980 1
C C2 1 0.20416227 1.13731301 0.32392706 1
C C3 1 0.56548657 0.85571730 0.15793643 1
C C4 1 0.06533147 0.98369176 0.65772258 1
C C5 1 1.01048731 0.35505802 0.85464709 1
C C6 1 0.70361541 0.70557049 0.82375544 1
C C7 1 0.37034506 0.63643535 0.68900422 1
| -154.188889 |
2,013 | C-102915-7408-6 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42869000
_cell_length_b 2.42841000
_cell_length_c 11.31354000
_cell_angle_alpha 88.05328000
_cell_angle_beta 88.36584000
_cell_angle_gamma 59.98012000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 57.73603859
_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 -0.05469203 0.53471156 0.74920217 1
C C1 1 0.61179691 0.20157175 0.74879524 1
C C2 1 0.52717222 0.18450580 0.23945584 1
C C3 1 -0.11247043 0.48305255 0.99163074 1
C C4 1 0.56424177 0.22793114 0.50594999 1
C C5 1 0.23079007 0.89473340 0.50581654 1
C C6 1 0.22056376 0.81647606 0.99199371 1
C C7 1 0.19402274 0.85108634 0.23941767 1
| -154.439971 |
8,939 | C-130542-9068-33 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46163000
_cell_length_b 3.39879000
_cell_length_c 5.30710000
_cell_angle_alpha 95.14792000
_cell_angle_beta 89.98511000
_cell_angle_gamma 111.23935000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 41.19436977
_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 1.04098347 1.00753847 0.13205235 1
C C1 1 0.61897024 0.16419815 0.81031916 1
C C2 1 0.44454951 0.81393197 1.00621590 1
C C3 1 0.58469988 1.09768203 0.53476721 1
C C4 1 0.07138661 0.07177915 0.40783760 1
C C5 1 0.21537489 0.35746043 0.93743238 1
| -154.161752 |
1,777 | C-76006-9814-49 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43004000
_cell_length_b 5.77436000
_cell_length_c 5.69992000
_cell_angle_alpha 48.79468000
_cell_angle_beta 100.40450000
_cell_angle_gamma 86.10578000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 57.26590921
_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 0.37575597 0.14597397 0.30492489 1
C C1 1 0.62571001 0.39620106 0.80481735 1
C C2 1 0.54281261 0.97832055 0.63840951 1
C C3 1 0.87577214 0.64574077 0.30498973 1
C C4 1 1.04281868 0.47874167 0.63831145 1
C C5 1 0.29277069 0.72840936 0.13834348 1
C C6 1 0.79274744 0.22876228 0.13824093 1
C C7 1 0.12572025 0.89566064 0.80495296 1
| -154.442444 |
9,405 | C-53852-3564-1 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.44287000
_cell_length_b 7.58093000
_cell_length_c 6.38651000
_cell_angle_alpha 64.29457000
_cell_angle_beta 78.99778000
_cell_angle_gamma 80.75775000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C14
_cell_volume 104.20387523
_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 0.38845999 0.14678006 0.67533231 1
C C1 1 0.86000098 0.24131666 0.63867753 1
C C2 1 0.67992439 0.45420091 0.80359189 1
C C3 1 0.25926397 0.77353847 0.30189455 1
C C4 1 0.43997680 0.92606949 0.78730383 1
C C5 1 0.32097602 0.53942318 0.42226238 1
C C6 1 0.01412591 0.45341460 0.13606508 1
C C7 1 0.12750666 0.44282509 0.91681391 1
C C8 1 0.45461507 0.47111872 0.23344088 1
C C9 1 1.12571385 0.84594802 0.49079089 1
C C10 1 0.56715017 0.86733597 0.58496175 1
C C11 1 0.79067777 0.45660860 0.56777967 1
C C12 1 0.89332394 0.87351734 0.93104764 1
C C13 1 0.80262900 0.82760419 0.15938918 1
| -154.214037 |
1,833 | C-28246-1719-41 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.24993000
_cell_length_b 4.16024000
_cell_length_c 4.96615000
_cell_angle_alpha 97.48731000
_cell_angle_beta 87.25444000
_cell_angle_gamma 80.95534000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 65.58398557
_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 0.78830089 0.04414999 -0.07814465 1
C C1 1 1.09145047 0.56345316 0.63901203 1
C C2 1 0.18238825 0.99301147 0.32914063 1
C C3 1 0.08909667 0.87545444 0.06807713 1
C C4 1 0.68174341 0.47399009 0.29096300 1
C C5 1 0.34989600 0.59783104 0.88780389 1
C C6 1 -0.01940784 0.30457480 0.43806112 1
C C7 1 0.67650906 0.78537324 0.72222988 1
C C8 1 0.58917045 0.35637290 0.02924253 1
C C9 1 0.41767444 0.75069566 0.47316316 1
| -154.079066 |
5,930 | C-170354-4342-50 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.56375000
_cell_length_b 2.47942000
_cell_length_c 5.72902000
_cell_angle_alpha 77.56363000
_cell_angle_beta 89.79190000
_cell_angle_gamma 89.97280000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.56242623
_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 0.46893096 0.00379269 0.58777457 1
C C1 1 0.46427461 0.69566148 0.20844485 1
C C2 1 0.96592264 0.34839493 0.90305737 1
C C3 1 0.46429638 0.26854551 0.06344065 1
C C4 1 -0.03276599 -0.07501847 0.74844406 1
C C5 1 0.46880739 0.57560256 0.44357239 1
| -154.286079 |
9,502 | C-141047-6434-31 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47538000
_cell_length_b 4.59407000
_cell_length_c 5.85845000
_cell_angle_alpha 102.10850000
_cell_angle_beta 115.14221000
_cell_angle_gamma 90.05407000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 58.66273730
_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 0.73160651 0.44426126 0.32190977 1
C C1 1 0.87736582 0.75661027 0.46658572 1
C C2 1 0.81181221 0.44701510 -0.09775069 1
C C3 1 0.70124779 0.96199620 0.29068626 1
C C4 1 -0.09132607 0.23865004 0.49777572 1
C C5 1 0.55060829 0.85583774 0.63928586 1
C C6 1 0.56850360 0.21323718 0.65637220 1
C C7 1 0.04125120 0.98705099 0.13210568 1
C C8 1 0.79588426 0.75317905 0.88622711 1
C C9 1 0.05827438 0.34517486 0.14942169 1
| -154.192359 |
2,102 | C-177258-9582-27 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.57329000
_cell_length_b 4.24110000
_cell_length_c 4.64396000
_cell_angle_alpha 82.01365000
_cell_angle_beta 101.31832000
_cell_angle_gamma 103.96968000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 48.00294632
_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 0.38169090 0.78492224 0.76317564 1
C C1 1 0.98106357 0.26200640 0.55035691 1
C C2 1 0.67681079 0.74710526 0.30379699 1
C C3 1 0.16823031 0.62856816 0.48724406 1
C C4 1 0.76716667 0.10473648 0.27472635 1
C C5 1 0.59199611 0.28086656 1.02049678 1
C C6 1 0.55689314 0.60834608 0.01746126 1
C C7 1 0.47291590 0.14297304 0.73386240 1
| -154.155094 |
8,375 | C-193926-6320-32 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46301000
_cell_length_b 5.08166000
_cell_length_c 7.46522000
_cell_angle_alpha 64.90522000
_cell_angle_beta 99.51147000
_cell_angle_gamma 90.00131000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C14
_cell_volume 83.19596608
_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 0.07195714 0.44715148 0.34252228 1
C C1 1 0.83183534 -0.04889762 0.86005563 1
C C2 1 0.45126255 0.27202719 0.09923390 1
C C3 1 0.47864849 0.92090494 0.15577066 1
C C4 1 0.54843046 0.30976558 0.29523275 1
C C5 1 0.63818090 1.00252017 0.47477023 1
C C6 1 0.79159434 0.49282673 0.78093221 1
C C7 1 1.19049996 0.30604597 0.57495125 1
C C8 1 0.13684823 0.83341481 0.47208772 1
C C9 1 0.38076170 0.91391296 -0.04129094 1
C C10 1 0.72049919 0.11288728 0.63659599 1
C C11 1 0.89126906 0.37911851 -0.01918762 1
C C12 1 0.04030748 0.78144585 0.27786234 1
C C13 1 0.23054244 0.53636836 0.65957220 1
| -154.295979 |
891 | C-73629-2757-13 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47816000
_cell_length_b 4.28786000
_cell_length_c 7.21808000
_cell_angle_alpha 119.66847000
_cell_angle_beta 99.88004000
_cell_angle_gamma 89.99252000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 65.33301241
_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 0.46485170 0.27267324 0.03906160 1
C C1 1 1.09018861 0.98177549 0.28983634 1
C C2 1 -0.03511864 0.77253005 1.03892768 1
C C3 1 0.63142772 0.21784908 0.37337152 1
C C4 1 0.59031696 0.48200551 0.29005542 1
C C5 1 0.75640062 0.42362954 0.62071250 1
C C6 1 1.13155410 0.71812911 0.37353812 1
C C7 1 0.29765508 0.65975288 0.70407884 1
C C8 1 0.92348538 0.36923924 0.95504277 1
C C9 1 0.25657200 0.92389706 0.62086323 1
C C10 1 0.79781383 0.15992442 0.70425266 1
C C11 1 0.42351834 0.86916629 0.95494892 1
| -154.533397 |
9,357 | C-92158-6662-36 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.90586000
_cell_length_b 4.79956000
_cell_length_c 7.72802000
_cell_angle_alpha 93.42318000
_cell_angle_beta 103.16386000
_cell_angle_gamma 106.12155000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C14
_cell_volume 99.94753572
_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 0.36301811 0.16188996 0.08373131 1
C C1 1 0.38180435 0.84422644 0.81095094 1
C C2 1 0.53925447 0.02033752 0.54341128 1
C C3 1 0.31099392 0.88879754 0.98148366 1
C C4 1 0.24337926 0.65984373 1.08926548 1
C C5 1 -0.02031417 0.33685978 0.81439104 1
C C6 1 0.13756019 0.56212859 0.71353211 1
C C7 1 0.30218528 0.79219791 0.26322571 1
C C8 1 1.26470596 0.74553584 0.43765544 1
C C9 1 0.19110930 0.38011058 1.00639596 1
C C10 1 0.48651716 0.10876712 0.26263174 1
C C11 1 0.03227166 0.51464773 0.52200904 1
C C12 1 0.70311317 0.24146014 0.43818934 1
C C13 1 0.63777586 1.06889791 0.72663828 1
| -154.143464 |
9,800 | C-184040-7075-12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46606000
_cell_length_b 3.51599000
_cell_length_c 7.40361000
_cell_angle_alpha 103.73562000
_cell_angle_beta 95.75188000
_cell_angle_gamma 65.03829000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 56.53333304
_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 0.52549975 0.39081924 0.54962321 1
C C1 1 0.83594857 0.66432036 0.54940899 1
C C2 1 0.52402322 0.79786149 0.36224892 1
C C3 1 0.18226976 0.15397206 0.80602118 1
C C4 1 1.00353257 0.58892295 -0.04354186 1
C C5 1 -0.16546752 1.07171098 0.36242393 1
C C6 1 1.35922944 0.86960364 0.95653554 1
C C7 1 0.68189628 0.09471602 0.68608017 1
C C8 1 0.67974980 0.36592863 0.22604376 1
C C9 1 0.18052313 0.30490932 0.10618295 1
| -154.199654 |
4,511 | C-177224-1603-33 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48914000
_cell_length_b 4.97691000
_cell_length_c 4.30498000
_cell_angle_alpha 106.78729000
_cell_angle_beta 90.00739000
_cell_angle_gamma 120.04970000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 43.51613606
_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 0.29581430 0.17813045 0.53758358 1
C C1 1 -0.20335879 0.67804762 0.03728787 1
C C2 1 0.79563711 0.17804823 0.03756832 1
C C3 1 0.17058676 0.05320059 0.16261126 1
C C4 1 0.29667899 0.67809390 0.53726226 1
C C5 1 1.17161281 0.55317024 0.16228928 1
C C6 1 0.67074502 1.05324614 0.66258191 1
C C7 1 0.67168361 0.55325745 0.66231202 1
| -154.549226 |
6,494 | C-102912-5323-20 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.64351000
_cell_length_b 4.66550000
_cell_length_c 4.14412000
_cell_angle_alpha 80.65622000
_cell_angle_beta 73.53842000
_cell_angle_gamma 60.61209000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 58.84113702
_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 1.03396020 0.25443245 0.65159569 1
C C1 1 0.84615624 0.06718199 0.83710767 1
C C2 1 0.32473904 0.09416031 0.36184773 1
C C3 1 0.32023572 0.78070874 0.36632466 1
C C4 1 0.56194451 0.53971277 0.12468700 1
C C5 1 1.00807786 0.77585306 0.67716073 1
C C6 1 -0.12688360 0.54477156 0.81336279 1
C C7 1 0.55639603 0.22719112 0.12781871 1
| -154.202731 |
2,762 | C-141068-2442-40 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.87691000
_cell_length_b 3.63833000
_cell_length_c 4.92391000
_cell_angle_alpha 102.03625000
_cell_angle_beta 109.05002000
_cell_angle_gamma 106.26965000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 44.13632284
_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 0.92558231 0.64750227 0.09669948 1
C C1 1 0.42367518 0.70629566 0.59594888 1
C C2 1 0.11967833 0.05253230 0.28765469 1
C C3 1 0.42289539 0.08673779 0.59644323 1
C C4 1 0.11851450 0.43268949 0.28832350 1
C C5 1 0.61776018 0.49163699 0.78742562 1
| -154.129175 |
2,295 | C-56516-5203-40 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48046000
_cell_length_b 2.48091000
_cell_length_c 8.54316000
_cell_angle_alpha 98.34309000
_cell_angle_beta 73.12915000
_cell_angle_gamma 120.02253000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 43.56002960
_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 0.30860045 0.20906580 0.87202715 1
C C1 1 0.91288498 0.54260738 0.93455050 1
C C2 1 0.49478539 0.20946744 0.68586550 1
C C3 1 0.72427245 0.54311285 0.12330990 1
C C4 1 0.80826474 0.20918245 0.37170357 1
C C5 1 -0.00503375 0.20979465 0.18599748 1
C C6 1 0.07896538 -0.12417063 0.43438088 1
C C7 1 0.89049785 0.87602996 0.62336243 1
| -154.535168 |
7,466 | C-126138-5994-46 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47922000
_cell_length_b 3.68804000
_cell_length_c 4.89492000
_cell_angle_alpha 92.98004000
_cell_angle_beta 59.59485000
_cell_angle_gamma 70.34503000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 34.96494127
_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 0.43234363 0.05925956 0.13874331 1
C C1 1 0.87959310 0.90267347 0.26974659 1
C C2 1 0.92821499 0.81354095 0.76493734 1
C C3 1 0.30844544 0.45685119 1.06327055 1
C C4 1 0.47968222 -0.02885137 0.63447544 1
C C5 1 0.05042382 0.41668489 0.84097607 1
| -154.314804 |
530 | C-13895-3001-9 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45837000
_cell_length_b 3.39709000
_cell_length_c 5.95066000
_cell_angle_alpha 107.93775000
_cell_angle_beta 77.99495000
_cell_angle_gamma 68.90891000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 41.16914849
_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 0.00637966 0.39086635 0.61152450 1
C C1 1 0.77968654 0.24760330 0.20789420 1
C C2 1 0.53487458 0.46238060 0.48373366 1
C C3 1 0.39591395 1.14056837 0.08114203 1
C C4 1 0.17046769 0.99615370 0.67742068 1
C C5 1 0.64126428 -0.07509162 0.80522394 1
| -154.145649 |
4,535 | C-141063-6212-7 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.67991000
_cell_length_b 3.71680000
_cell_length_c 5.94124000
_cell_angle_alpha 105.24228000
_cell_angle_beta 105.65318000
_cell_angle_gamma 98.24497000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 73.45825936
_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 0.29356432 0.07407607 0.38279937 1
C C1 1 0.61988792 0.37463970 0.51018055 1
C C2 1 0.57375793 0.30841508 0.89758210 1
C C3 1 0.11886392 0.87359975 0.50903780 1
C C4 1 0.74837508 0.50871943 0.77163493 1
C C5 1 0.80936109 0.31327049 0.14051817 1
C C6 1 0.81659021 0.54842814 0.38215401 1
C C7 1 1.04598610 0.83630976 0.89770333 1
C C8 1 1.05459161 1.07056692 0.14059971 1
C C9 1 0.24745991 1.00776546 0.77061674 1
| -154.066421 |
7,726 | C-102868-8745-16 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.53947000
_cell_length_b 4.96045000
_cell_length_c 5.28109000
_cell_angle_alpha 61.95184000
_cell_angle_beta 76.07369000
_cell_angle_gamma 59.24761000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 50.45638741
_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 0.00323970 0.33050717 0.66081813 1
C C1 1 0.34924606 0.82308669 0.98139078 1
C C2 1 0.34636304 0.25334324 0.12866928 1
C C3 1 0.32366672 1.00870230 0.66083332 1
C C4 1 0.50132821 0.95285612 0.41745141 1
C C5 1 -0.17525009 0.62993566 0.41741861 1
C C6 1 0.98059319 0.61811773 0.12875114 1
C C7 1 -0.02181763 0.19556458 0.98133354 1
| -154.104881 |
7,928 | C-107738-4561-23 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43227000
_cell_length_b 4.20303000
_cell_length_c 5.62155000
_cell_angle_alpha 89.00084000
_cell_angle_beta 92.60359000
_cell_angle_gamma 89.85348000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 57.40018964
_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 0.90163945 0.09671254 0.58384792 1
C C1 1 0.90126505 0.42936443 0.58384914 1
C C2 1 0.96884384 0.72430171 0.08997647 1
C C3 1 0.46921824 0.89164982 0.08997525 1
C C4 1 0.40126505 0.92936443 0.58384914 1
C C5 1 0.46884384 0.22430171 0.08997647 1
C C6 1 0.96921824 0.39164982 1.08997525 1
C C7 1 0.40163945 0.59671254 0.58384792 1
| -154.45745 |
5,209 | C-142757-9743-3 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45360000
_cell_length_b 5.19613000
_cell_length_c 5.18998000
_cell_angle_alpha 84.28994000
_cell_angle_beta 90.00973000
_cell_angle_gamma 89.97962000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 65.83989593
_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 0.26480809 0.27619137 0.44804755 1
C C1 1 0.26470989 0.50442247 0.21999163 1
C C2 1 0.76422473 0.88541742 0.37446623 1
C C3 1 0.26473128 0.45876146 -0.04956348 1
C C4 1 0.76481839 0.38561210 0.55930746 1
C C5 1 0.76479507 0.42866944 0.82924520 1
C C6 1 0.26419576 1.00765475 0.40187461 1
C C7 1 0.76460379 0.61552008 0.33044780 1
| -154.13524 |
9,282 | C-113030-1519-10 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.58768000
_cell_length_b 4.60449000
_cell_length_c 5.51401000
_cell_angle_alpha 78.70259000
_cell_angle_beta 131.80988000
_cell_angle_gamma 100.19449000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 47.92390227
_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 0.08396434 0.24182674 0.77268961 1
C C1 1 0.34724961 0.52830580 -0.08794417 1
C C2 1 0.15856079 0.77520846 0.42458291 1
C C3 1 0.70911701 0.71412681 0.79188468 1
C C4 1 0.06844036 0.98994979 0.94647596 1
C C5 1 0.79968179 0.49870020 0.27026451 1
C C6 1 0.78553139 0.24657381 0.44427673 1
C C7 1 0.52089131 0.96047668 0.30456968 1
| -154.162863 |
3,100 | C-130514-1931-14 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.73438000
_cell_length_b 3.62048000
_cell_length_c 4.82201000
_cell_angle_alpha 68.13703000
_cell_angle_beta 48.06497000
_cell_angle_gamma 74.59751000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 44.99720810
_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 0.32516953 0.36526162 0.52433625 1
C C1 1 0.32491948 0.74632237 0.52434187 1
C C2 1 0.32594487 0.09253501 0.83146222 1
C C3 1 0.32594068 0.71180284 0.83126549 1
C C4 1 0.32477007 0.15184155 0.33188832 1
C C5 1 0.32629627 0.30628361 0.02373384 1
| -154.140378 |
3,042 | C-141029-5572-24 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.04966000
_cell_length_b 4.56232000
_cell_length_c 5.91328000
_cell_angle_alpha 68.99015000
_cell_angle_beta 74.94054000
_cell_angle_gamma 73.32975000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 72.43453581
_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 0.04723952 1.04512354 0.19270553 1
C C1 1 -0.08032038 0.26110554 0.32171072 1
C C2 1 1.07830942 0.53361032 0.17048595 1
C C3 1 0.49374833 1.05865375 0.75215522 1
C C4 1 -0.04919833 0.75003367 0.29890482 1
C C5 1 0.69657713 0.28975284 0.55258060 1
C C6 1 0.50687178 0.73513251 0.74082479 1
C C7 1 0.70325486 0.61209750 0.54206552 1
C C8 1 0.29678532 0.18207192 0.95062057 1
C C9 1 0.30332204 0.50437222 0.94010087 1
| -154.200319 |
7,507 | C-102785-6832-52 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.83480000
_cell_length_b 6.54899000
_cell_length_c 5.99556000
_cell_angle_alpha 105.47983000
_cell_angle_beta 113.77764000
_cell_angle_gamma 109.25726000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C20
_cell_volume 145.37744830
_cell_formula_units_Z 20
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.08587749 -0.08897162 0.79472824 1
C C1 1 0.15831856 0.90709590 0.42577648 1
C C2 1 0.32502503 0.40933565 0.78550326 1
C C3 1 -0.11993803 0.40469527 0.38079490 1
C C4 1 0.52680082 0.40623288 0.67258050 1
C C5 1 0.05553900 0.40575701 1.02680102 1
C C6 1 0.76847343 0.90719844 0.64515908 1
C C7 1 0.60381593 -0.08941842 0.79452333 1
C C8 1 0.84399955 0.90620205 0.27829790 1
C C9 1 0.28887757 0.91071210 0.68300983 1
C C10 1 0.84436773 0.40927422 0.78584494 1
C C11 1 0.32463466 0.90621686 0.27807538 1
C C12 1 0.40051194 0.40802705 0.41854097 1
C C13 1 0.11334518 0.90973348 0.03704238 1
C C14 1 0.01077926 0.40848459 0.63804384 1
C C15 1 0.81733096 0.90957463 0.03688426 1
C C16 1 0.35150984 0.40599088 1.02685136 1
C C17 1 0.56497130 0.40471051 0.26906249 1
C C18 1 0.64210872 0.90912899 0.39121313 1
C C19 1 1.08304658 0.40403892 0.26910690 1
| -154.240966 |
10,132 | C-53850-732-28 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45346000
_cell_length_b 4.06924000
_cell_length_c 5.87941000
_cell_angle_alpha 129.16753000
_cell_angle_beta 102.04097000
_cell_angle_gamma 90.08069000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.81597767
_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 0.56836375 0.80529602 0.94971988 1
C C1 1 0.40624565 0.60152774 0.62144962 1
C C2 1 1.14042878 0.89649896 1.09373168 1
C C3 1 0.30714032 0.10108227 0.42237401 1
C C4 1 0.87747057 0.73318375 0.56243595 1
C C5 1 -0.16229937 -0.02926423 0.48243295 1
| -154.207651 |
9,908 | C-172947-5402-24 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48692000
_cell_length_b 4.30441000
_cell_length_c 3.51601000
_cell_angle_alpha 65.90249000
_cell_angle_beta 89.99139000
_cell_angle_gamma 73.19321000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 32.58950298
_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 -0.00154954 0.50363350 0.82327407 1
C C1 1 0.83162251 0.83689962 0.40705605 1
C C2 1 0.66524828 0.17029048 0.48992649 1
C C3 1 0.49842033 0.50355659 0.07370847 1
C C4 1 0.16522053 0.17021760 0.74035135 1
C C5 1 0.33165026 0.83697249 0.15663119 1
| -154.542027 |
382 | C-177222-86-12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.44213000
_cell_length_b 4.85085000
_cell_length_c 6.55970000
_cell_angle_alpha 112.43443000
_cell_angle_beta 100.51633000
_cell_angle_gamma 59.97806000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 62.18734270
_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 0.63167602 1.04468548 0.21545152 1
C C1 1 0.37713967 0.52061748 0.65445407 1
C C2 1 1.03364586 0.84424832 0.61443574 1
C C3 1 0.77485208 0.79784751 0.00417124 1
C C4 1 0.33210561 0.68642585 -0.10263673 1
C C5 1 0.03265525 0.32038473 0.56534786 1
C C6 1 1.07448230 0.15592650 0.32223266 1
C C7 1 0.37659831 -0.00373118 0.60465903 1
| -154.233541 |
8,797 | C-142783-5832-50 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.35984000
_cell_length_b 4.66804000
_cell_length_c 5.64653000
_cell_angle_alpha 103.12676000
_cell_angle_beta 90.29660000
_cell_angle_gamma 109.35207000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 81.06015543
_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 0.39776426 0.75438610 0.81541490 1
C C1 1 0.30942521 -0.04990164 0.43281132 1
C C2 1 0.67337959 0.20976770 0.52240934 1
C C3 1 0.19202194 0.98323320 1.00481025 1
C C4 1 0.91016039 0.20945815 0.72908875 1
C C5 1 0.11802450 0.75088876 0.59974637 1
C C6 1 -0.16956141 0.47193453 0.43433862 1
C C7 1 0.06574488 0.84519499 0.21484579 1
C C8 1 0.85584502 0.91608663 0.79469009 1
C C9 1 0.42677891 0.33504297 0.03781865 1
C C10 1 0.26165335 0.43983724 0.86023728 1
C C11 1 0.74956497 0.54079477 0.21495854 1
| -154.1079 |
10,088 | C-177273-2684-21 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48774000
_cell_length_b 4.30391000
_cell_length_c 4.30391000
_cell_angle_alpha 99.58472000
_cell_angle_beta 90.00259000
_cell_angle_gamma 73.20581000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 43.44428123
_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 0.60767280 0.69755327 0.60782466 1
C C1 1 1.10789078 0.69755127 0.10782321 1
C C2 1 0.41930187 0.07267740 0.67005485 1
C C3 1 0.91908389 1.07267940 0.17005630 1
C C4 1 0.16965360 0.57267802 0.42052695 1
C C5 1 0.85732107 0.19755265 0.85735256 1
C C6 1 0.66996073 0.57267955 0.92052708 1
C C7 1 0.35701394 0.19755112 0.35735243 1
| -154.542971 |
Subsets and Splits