Unnamed: 0
int64 2
10.1k
| material_id
stringlengths 12
16
| cif
stringlengths 939
1.86k
| energy_per_atom
float64 -154.56
-154.07
|
|---|---|---|---|
6,767 | C-184068-6075-13 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.52084000
_cell_length_b 4.58348000
_cell_length_c 5.25873000
_cell_angle_alpha 76.68419000
_cell_angle_beta 90.00670000
_cell_angle_gamma 90.03336000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 59.12698689
_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 0.50084767 0.60887213 0.27544527 1
C C1 1 1.00089359 0.70750530 0.10416682 1
C C2 1 0.50041362 0.24970919 0.29094141 1
C C3 1 0.50075787 0.71829102 0.52337401 1
C C4 1 1.00108169 0.50252256 0.92642432 1
C C5 1 0.50010612 1.00945724 0.53740938 1
C C6 1 0.00041876 0.22495581 0.13362557 1
C C7 1 0.50085790 0.47727114 0.76901861 1
C C8 1 0.50019381 0.11640188 0.78625275 1
C C9 1 1.00025797 0.01882092 0.95645987 1
| -154.188092 |
7,070 | C-96667-7746-29 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47165000
_cell_length_b 3.68190000
_cell_length_c 8.25456000
_cell_angle_alpha 65.40908000
_cell_angle_beta 90.04606000
_cell_angle_gamma 90.06228000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 68.30630288
_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 0.01316860 0.32278184 0.61645038 1
C C1 1 0.01282235 0.84012635 0.10546629 1
C C2 1 0.51292739 0.64426687 0.21442539 1
C C3 1 0.51295259 0.23536262 0.21737675 1
C C4 1 0.51264241 0.80441880 0.36225954 1
C C5 1 0.01263784 0.66089956 0.46458734 1
C C6 1 1.01312258 0.67673290 0.95833869 1
C C7 1 0.01283784 0.24769575 0.10378732 1
C C8 1 0.51309961 1.13912662 0.69878528 1
C C9 1 0.51311328 0.81177557 0.85513311 1
| -154.205147 |
3,321 | C-9594-832-19 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47468000
_cell_length_b 4.80462000
_cell_length_c 4.28127000
_cell_angle_alpha 63.50731000
_cell_angle_beta 90.00334000
_cell_angle_gamma 75.05536000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 43.62585424
_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 0.70522874 0.96119635 0.85349937 1
C C1 1 0.45538840 0.46119870 0.27035157 1
C C2 1 1.01868250 0.33534039 0.16672763 1
C C3 1 0.76865867 0.83537876 0.58304343 1
C C4 1 0.51852298 0.33530867 0.66679581 1
C C5 1 0.95521819 0.46129858 0.77028118 1
C C6 1 0.20531155 0.96127760 0.35341467 1
C C7 1 0.26865747 0.83524246 0.08312644 1
| -154.524133 |
5,922 | C-193920-1389-2 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42498000
_cell_length_b 6.18146000
_cell_length_c 5.72222000
_cell_angle_alpha 62.18324000
_cell_angle_beta 90.14791000
_cell_angle_gamma 101.42451000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 73.96017354
_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 0.98240333 0.78139610 0.25058136 1
C C1 1 0.68175114 0.17332609 1.00399636 1
C C2 1 0.73863018 0.29530766 0.49676040 1
C C3 1 0.24382584 0.29885889 0.91339925 1
C C4 1 0.36406360 0.53954644 0.66208539 1
C C5 1 0.47878309 0.77817084 0.67510938 1
C C6 1 0.17602248 0.16881132 0.53635227 1
C C7 1 1.04174663 0.90392712 0.63960756 1
C C8 1 -0.13663214 0.53909231 0.50067839 1
C C9 1 0.54589386 0.90813893 0.16402565 1
| -154.19544 |
9,053 | C-9586-1605-15 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48756000
_cell_length_b 4.06127000
_cell_length_c 5.31010000
_cell_angle_alpha 104.06331000
_cell_angle_beta 117.88792000
_cell_angle_gamma 90.01724000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 45.58660579
_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 0.30898796 0.58942083 0.61206760 1
C C1 1 0.53536491 0.38803305 0.83727287 1
C C2 1 0.38772455 0.15691240 0.19057995 1
C C3 1 0.45769660 0.82355289 0.25965893 1
C C4 1 -0.19538332 0.81542162 0.60746009 1
C C5 1 1.00201807 0.35804360 0.30489004 1
C C6 1 0.84352760 0.62241370 0.14498051 1
C C7 1 0.04057813 0.16396822 0.84283511 1
| -154.364505 |
1,173 | C-172941-6659-13 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.49544000
_cell_length_b 4.35535000
_cell_length_c 5.02374000
_cell_angle_alpha 115.83565000
_cell_angle_beta 119.78833000
_cell_angle_gamma 89.99974000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 40.97884544
_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 0.80512695 0.19574255 0.60699120 1
C C1 1 0.75370226 0.74770955 0.05532687 1
C C2 1 0.46003548 0.85020082 0.26171234 1
C C3 1 0.40819147 0.74742385 0.70997641 1
C C4 1 0.40777689 0.40222230 0.70951817 1
C C5 1 -0.19492545 -0.14917286 0.60694272 1
| -154.155952 |
8,026 | C-145350-4405-16 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43100000
_cell_length_b 4.20268000
_cell_length_c 8.46242000
_cell_angle_alpha 82.90881000
_cell_angle_beta 92.67874000
_cell_angle_gamma 90.06940000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 85.70215231
_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 0.28154310 0.80570491 0.95835485 1
C C1 1 0.28411442 0.27960124 0.28873875 1
C C2 1 0.33958335 0.59760593 0.61818794 1
C C3 1 -0.16040803 0.09760832 0.61820318 1
C C4 1 0.78401905 0.44621681 0.28854237 1
C C5 1 0.78412025 0.77958692 0.28873711 1
C C6 1 1.33939661 0.26476937 0.61758182 1
C C7 1 0.28136878 0.47251932 0.95817406 1
C C8 1 0.78153346 0.30570965 0.95835111 1
C C9 1 0.78137452 0.97251399 0.95816991 1
C C10 1 0.28401709 0.94620458 0.28854998 1
C C11 1 -0.16060830 0.76476507 0.61759093 1
| -154.438365 |
7,998 | C-130499-1826-37 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46227000
_cell_length_b 5.92460000
_cell_length_c 6.39430000
_cell_angle_alpha 73.90399000
_cell_angle_beta 101.11589000
_cell_angle_gamma 102.02465000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C14
_cell_volume 86.74688372
_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 0.71595938 0.19007926 0.93911840 1
C C1 1 -0.30251612 0.96550012 0.12401231 1
C C2 1 0.05631919 0.42293531 0.38391961 1
C C3 1 0.85962675 0.80745134 0.60377425 1
C C4 1 0.84807709 0.44718501 -0.06188866 1
C C5 1 0.00957069 0.89765016 0.81178105 1
C C6 1 0.53465800 0.80739670 0.95203120 1
C C7 1 0.32824610 0.87637506 0.47408342 1
C C8 1 1.16843400 0.40623250 0.62261623 1
C C9 1 0.24872006 0.93683657 0.25591728 1
C C10 1 0.51655236 0.45045557 0.27468180 1
C C11 1 0.43842802 0.53382292 0.03144537 1
C C12 1 0.76335848 0.52977083 0.68691724 1
C C13 1 1.13528589 0.16533796 0.80288552 1
| -154.307896 |
9,346 | C-136210-9760-12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.26747000
_cell_length_b 3.62832000
_cell_length_c 4.23666000
_cell_angle_alpha 131.55153000
_cell_angle_beta 84.80516000
_cell_angle_gamma 104.42449000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 36.20946267
_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 0.92464086 0.40703133 1.13017293 1
C C1 1 0.13858559 -0.04254631 0.91747397 1
C C2 1 0.19348716 0.84306211 0.18489083 1
C C3 1 0.56442964 1.04651758 0.76932793 1
C C4 1 0.51020065 0.16038151 0.50189281 1
C C5 1 0.77736659 0.59664108 0.55643213 1
| -154.196863 |
8,611 | C-184078-4879-22 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43863000
_cell_length_b 8.48049000
_cell_length_c 6.44596000
_cell_angle_alpha 131.46391000
_cell_angle_beta 100.93596000
_cell_angle_gamma 89.97727000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C14
_cell_volume 96.65193751
_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 0.60563330 0.48100439 0.11954888 1
C C1 1 0.92859003 0.45538015 0.76773867 1
C C2 1 0.12615417 0.89104738 0.18734464 1
C C3 1 0.38471916 0.47780846 0.68207174 1
C C4 1 1.30429160 0.55442989 0.52722736 1
C C5 1 0.04346586 0.46210679 -0.00411643 1
C C6 1 -0.08207263 -0.09975732 0.76166290 1
C C7 1 0.05088639 0.12962561 0.02220495 1
C C8 1 0.71299385 0.47017393 0.34332361 1
C C9 1 0.60728827 0.23382807 0.13193154 1
C C10 1 0.79927239 0.90611526 0.53219977 1
C C11 1 0.55959407 0.85842057 1.05325339 1
C C12 1 0.42162759 0.80020402 0.76851370 1
C C13 1 0.24901702 0.91431710 0.43130167 1
| -154.271412 |
9,332 | C-107766-482-42 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43212000
_cell_length_b 4.17829000
_cell_length_c 6.06321000
_cell_angle_alpha 109.01878000
_cell_angle_beta 90.59334000
_cell_angle_gamma 90.84980000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 58.23758749
_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 0.87518360 -0.09371061 0.19494224 1
C C1 1 0.87517734 0.40605120 0.69480567 1
C C2 1 0.37524482 0.82288347 0.27894909 1
C C3 1 0.37521566 0.15698323 0.94557808 1
C C4 1 0.37522704 0.32218946 0.77859691 1
C C5 1 -0.12482050 0.57128578 0.52779994 1
C C6 1 0.37523418 0.65783213 0.44598265 1
C C7 1 -0.12482474 0.07074533 0.02755532 1
| -154.48684 |
5,791 | C-80164-8806-35 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.41380000
_cell_length_b 3.41741000
_cell_length_c 4.88981000
_cell_angle_alpha 69.61439000
_cell_angle_beta 69.76399000
_cell_angle_gamma 89.39513000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 49.77937251
_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 -0.14623410 0.25461558 0.27658589 1
C C1 1 0.75404223 0.32326270 0.78016737 1
C C2 1 0.18391822 0.58420391 0.11679583 1
C C3 1 0.34494146 0.76293784 0.27699635 1
C C4 1 0.77211294 0.02435391 0.61342788 1
C C5 1 0.67505909 0.09266417 0.11677777 1
C C6 1 0.11335309 0.68349149 0.61335192 1
C C7 1 0.41335406 0.66448279 0.78019438 1
| -154.128248 |
1,150 | C-80155-5756-28 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48700000
_cell_length_b 4.05840000
_cell_length_c 5.31380000
_cell_angle_alpha 104.04908000
_cell_angle_beta 62.05566000
_cell_angle_gamma 90.03801000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 45.56075965
_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 0.68521029 0.28903508 0.64591839 1
C C1 1 0.53865714 0.52290987 0.29405608 1
C C2 1 1.03373579 0.29727043 0.29881393 1
C C3 1 0.61529366 0.95689107 0.71629764 1
C C4 1 1.07004872 0.49002516 0.76085517 1
C C5 1 0.76465281 0.72373353 0.06830271 1
C C6 1 0.22919805 0.75584142 0.60202731 1
C C7 1 0.26986386 0.94891315 0.06310436 1
| -154.36094 |
2,455 | C-73659-6673-33 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48278000
_cell_length_b 4.78152000
_cell_length_c 8.34350000
_cell_angle_alpha 106.74559000
_cell_angle_beta 98.52766000
_cell_angle_gamma 89.96943000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 93.70745030
_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 0.89926559 1.02909009 0.89255658 1
C C1 1 0.99584935 0.24419257 0.07694562 1
C C2 1 0.80340361 0.40449370 0.69876728 1
C C3 1 0.51892628 0.44516475 0.11963564 1
C C4 1 0.61321966 0.65885663 0.30405472 1
C C5 1 0.48374690 0.76432893 0.05483401 1
C C6 1 0.39608618 0.83510837 0.88675266 1
C C7 1 0.27081082 -0.00243795 0.62642319 1
C C8 1 0.82030492 0.11696352 0.72993168 1
C C9 1 0.70754069 0.28207939 0.49791684 1
C C10 1 0.69241955 0.56937808 0.46655227 1
C C11 1 1.11623898 0.85420653 0.31055761 1
C C12 1 0.24214069 0.68891723 0.57009290 1
C C13 1 0.02976939 0.92881679 0.14310025 1
C C14 1 0.31778651 0.58479390 0.72873140 1
C C15 1 0.19391958 0.10280866 0.46851985 1
| -154.238791 |
6,938 | C-157693-2980-48 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.81875000
_cell_length_b 4.83180000
_cell_length_c 3.45903000
_cell_angle_alpha 125.77099000
_cell_angle_beta 69.60587000
_cell_angle_gamma 135.84712000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 45.15773532
_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 0.52592557 0.49984060 0.51274744 1
C C1 1 0.87213699 0.15495575 0.51533519 1
C C2 1 0.08628339 0.56092140 0.51609120 1
C C3 1 0.93016474 0.71341915 0.51321910 1
C C4 1 0.49052256 0.77449994 0.51656286 1
C C5 1 0.14431114 1.11938480 0.51397511 1
| -154.144869 |
3,845 | C-170914-4021-16 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38073000
_cell_length_b 4.76102000
_cell_length_c 4.67238000
_cell_angle_alpha 98.75070000
_cell_angle_beta 104.64277000
_cell_angle_gamma 95.75256000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 92.20266583
_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 0.24076932 0.31051512 0.06202140 1
C C1 1 0.76239002 0.49385766 0.12477092 1
C C2 1 0.40006723 0.03306119 0.73824890 1
C C3 1 0.48212653 0.34296512 0.88883473 1
C C4 1 0.87182043 1.01381691 0.39394040 1
C C5 1 0.87938281 0.85078785 0.67670730 1
C C6 1 0.99974309 0.55007934 0.66433820 1
C C7 1 0.76918870 0.33112506 0.40671534 1
C C8 1 0.59110450 0.80858704 0.79143763 1
C C9 1 0.35964467 0.52281134 0.65136633 1
C C10 1 0.64178584 -0.20495691 0.13681248 1
C C11 1 0.28086729 0.82049687 0.14854052 1
C C12 1 0.05082278 0.53555864 0.00977875 1
C C13 1 0.23997521 0.02574562 0.41608043 1
C C14 1 0.15899823 1.00172862 -0.08802193 1
C C15 1 0.40038556 0.31695783 0.38439179 1
| -154.166761 |
571 | C-53816-1600-17 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47779000
_cell_length_b 2.47792000
_cell_length_c 6.31142000
_cell_angle_alpha 78.68001000
_cell_angle_beta 78.68595000
_cell_angle_gamma 59.98726000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 32.68204796
_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 0.65818379 0.77969637 0.58505781 1
C C1 1 0.74051534 0.86146283 0.33773682 1
C C2 1 0.96373376 0.08453699 0.66881970 1
C C3 1 0.88108607 0.99871675 0.91996734 1
C C4 1 0.43554996 0.55456510 0.25482197 1
C C5 1 0.52028679 0.63680936 1.00397515 1
| -154.527729 |
137 | C-80184-1378-44 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.40664000
_cell_length_b 3.35153000
_cell_length_c 4.58004000
_cell_angle_alpha 111.46708000
_cell_angle_beta 90.74995000
_cell_angle_gamma 87.92024000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 48.63271902
_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 0.54557745 0.63130723 0.44284572 1
C C1 1 0.53493882 -0.02674153 -0.23698600 1
C C2 1 0.05878370 0.59790381 0.04807564 1
C C3 1 0.89220677 0.37241083 0.26233210 1
C C4 1 0.23837390 0.29484774 0.44288862 1
C C5 1 0.24827004 0.27203261 0.76296120 1
C C6 1 0.39235386 0.86026946 0.23736722 1
C C7 1 0.72601477 0.93242065 0.04794020 1
| -154.197898 |
9,205 | C-177226-1356-37 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45779000
_cell_length_b 4.88317000
_cell_length_c 6.00478000
_cell_angle_alpha 81.72564000
_cell_angle_beta 101.80514000
_cell_angle_gamma 90.03044000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 69.77845316
_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 0.23406796 0.96722339 0.42631415 1
C C1 1 0.44788203 0.85843979 0.85034999 1
C C2 1 0.51346102 0.37486435 0.97784744 1
C C3 1 -0.08734918 1.02946228 0.77997751 1
C C4 1 0.61520102 0.51943739 0.18319938 1
C C5 1 0.01238278 0.20251784 0.97605172 1
C C6 1 0.28467520 0.59558702 0.52656187 1
C C7 1 0.40798193 0.59369901 0.77420765 1
C C8 1 0.10974409 -0.03609559 0.17371367 1
C C9 1 0.73767214 0.44283230 0.43372059 1
C C10 1 0.78029713 0.10926668 0.51641610 1
C C11 1 0.57636887 0.81340354 0.10863863 1
| -154.119634 |
1,569 | C-106851-9046-43 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48016000
_cell_length_b 2.48029000
_cell_length_c 9.00991000
_cell_angle_alpha 74.00472000
_cell_angle_beta 65.59830000
_cell_angle_gamma 59.98251000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 43.53664092
_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 0.36115164 -0.02457656 0.29917406 1
C C1 1 -0.30673118 0.55920582 0.55004252 1
C C2 1 0.60923542 0.03792332 0.11318542 1
C C3 1 0.94396638 0.62152348 0.36181892 1
C C4 1 0.27393014 0.45458811 0.86458233 1
C C5 1 0.02574637 0.39183035 0.05103561 1
C C6 1 -0.05764708 0.87197102 0.61313927 1
C C7 1 0.69090411 0.80866747 0.80200456 1
| -154.52987 |
4,812 | C-142748-3187-19 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.54231000
_cell_length_b 5.34936000
_cell_length_c 4.67958000
_cell_angle_alpha 114.49338000
_cell_angle_beta 71.51163000
_cell_angle_gamma 119.32173000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 69.62466347
_cell_formula_units_Z 12
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 1.07293362 0.70271570 0.27339686 1
C C1 1 0.37696933 0.56473997 0.17802119 1
C C2 1 0.72711484 0.76258339 -0.01530761 1
C C3 1 0.49111281 0.08746509 0.75022667 1
C C4 1 0.16018972 0.25036337 0.97856882 1
C C5 1 0.40820909 1.03775697 0.41960732 1
C C6 1 0.04328725 0.63647150 0.91724981 1
C C7 1 0.22212385 0.24414545 0.45000744 1
C C8 1 0.87514147 0.08174316 0.21171733 1
C C9 1 0.48269620 0.78482171 0.75926804 1
C C10 1 0.56746840 0.57688636 0.42664481 1
C C11 1 0.95632033 0.30189414 0.77545393 1
| -154.102695 |
6,277 | C-73621-2756-24 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47582000
_cell_length_b 4.18412000
_cell_length_c 4.79166000
_cell_angle_alpha 115.86695000
_cell_angle_beta 90.00497000
_cell_angle_gamma 90.00450000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 44.66422526
_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 0.19107809 0.65500065 0.25587091 1
C C1 1 0.19109837 0.32118833 0.58934449 1
C C2 1 0.69112343 1.07772804 0.10055636 1
C C3 1 0.19099394 -0.04819944 0.58912103 1
C C4 1 0.69106984 0.70789533 0.10093137 1
C C5 1 0.19111189 0.28540489 0.25554867 1
C C6 1 0.69109998 0.89857614 0.74348100 1
C C7 1 0.69112336 0.52874087 0.74378718 1
| -154.406238 |
4,214 | C-142753-3906-53 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46949000
_cell_length_b 4.82225000
_cell_length_c 6.27517000
_cell_angle_alpha 68.35555000
_cell_angle_beta 80.71580000
_cell_angle_gamma 87.12462000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 68.54538633
_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 0.58561321 0.27923168 0.34401560 1
C C1 1 -0.19825603 0.72865323 0.94450908 1
C C2 1 0.90790737 0.57827530 0.51102718 1
C C3 1 0.42626099 0.00999793 0.57214062 1
C C4 1 0.75675711 0.16303427 0.15244854 1
C C5 1 0.28232890 0.96689628 0.19677933 1
C C6 1 0.38237614 0.77506327 0.46610068 1
C C7 1 0.83478479 0.32735612 0.73688733 1
C C8 1 0.07895501 0.46267274 0.31904838 1
C C9 1 0.82981095 0.41298836 0.92627349 1
C C10 1 0.86304210 0.01304377 0.71825623 1
C C11 1 1.23838706 0.73224236 0.09059913 1
| -154.114617 |
5,507 | C-184037-2665-3 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48119000
_cell_length_b 3.68964000
_cell_length_c 4.84472000
_cell_angle_alpha 57.34423000
_cell_angle_beta 75.16764000
_cell_angle_gamma 70.32462000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.00614443
_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 0.86374657 0.43020752 0.36283656 1
C C1 1 0.60629245 0.37426264 0.93477269 1
C C2 1 0.40472149 0.84802104 0.85896735 1
C C3 1 0.82637963 0.13564245 0.72805089 1
C C4 1 1.08685581 0.19139953 0.15649741 1
C C5 1 0.28524745 0.71800731 0.23181011 1
| -154.31056 |
2,323 | C-130248-7684-46 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48428000
_cell_length_b 6.61968000
_cell_length_c 7.44577000
_cell_angle_alpha 63.43062000
_cell_angle_beta 80.40258000
_cell_angle_gamma 79.18583000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C18
_cell_volume 107.09174780
_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 0.23842664 0.27706612 1.00372254 1
C C1 1 0.57640155 0.14773911 0.46153755 1
C C2 1 0.59708433 0.82912464 0.74710944 1
C C3 1 0.34479615 0.83443829 0.24466988 1
C C4 1 0.56030489 0.37124500 0.26327694 1
C C5 1 0.32963658 0.52288723 0.57661245 1
C C6 1 0.66373324 0.36506166 0.06453900 1
C C7 1 0.98790718 0.49074490 0.28960656 1
C C8 1 0.66712486 0.57781517 0.84824536 1
C C9 1 0.34642008 0.04206402 1.03420894 1
C C10 1 1.24072638 0.48468551 0.79216470 1
C C11 1 0.68045299 0.89172025 0.51624270 1
C C12 1 -0.08160065 0.74163697 0.18834701 1
C C13 1 0.92133714 0.95438918 0.97275981 1
C C14 1 0.00848269 0.17253270 0.57485729 1
C C15 1 0.25563470 0.79706621 0.45977462 1
C C16 1 0.02433363 0.94916852 0.77339916 1
C C17 1 0.90468813 0.42849934 0.52000034 1
| -154.23842 |
6,717 | C-157689-1881-25 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.84328000
_cell_length_b 4.84833000
_cell_length_c 5.97384000
_cell_angle_alpha 113.66341000
_cell_angle_beta 101.72268000
_cell_angle_gamma 96.35595000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 72.13611919
_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 0.69213775 0.73055780 0.29007297 1
C C1 1 0.69463857 0.28689468 0.88650309 1
C C2 1 0.69464636 0.08427550 -0.00116235 1
C C3 1 -0.30775320 0.21168794 0.25355140 1
C C4 1 0.69452613 0.25904471 0.64484594 1
C C5 1 0.69601100 0.55750966 0.64525081 1
C C6 1 -0.30669113 0.04615697 0.40185204 1
C C7 1 0.69500263 0.76940323 0.88769164 1
C C8 1 0.69302036 0.52786836 0.40249885 1
C C9 1 0.69540322 0.60341104 0.03556103 1
| -154.237013 |
2,746 | C-184037-2665-32 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46974000
_cell_length_b 3.23643000
_cell_length_c 5.18239000
_cell_angle_alpha 91.42100000
_cell_angle_beta 90.01290000
_cell_angle_gamma 112.51852000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 38.25137648
_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 0.14537506 0.54288669 0.04175433 1
C C1 1 0.64537314 0.54328260 0.88899974 1
C C2 1 0.33254890 0.91580305 0.26119964 1
C C3 1 0.65583222 0.56558510 0.63257675 1
C C4 1 -0.02916607 0.19312928 0.26012460 1
C C5 1 0.15599046 0.56607428 0.47979793 1
| -154.255734 |
5,854 | C-13923-8552-11 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43181000
_cell_length_b 4.61601000
_cell_length_c 6.98928000
_cell_angle_alpha 99.94702000
_cell_angle_beta 102.51141000
_cell_angle_gamma 72.67245000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 72.62276911
_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 0.95523735 0.09551547 0.38615339 1
C C1 1 1.02206218 0.82850867 0.25318487 1
C C2 1 0.61670149 0.43111145 0.05080806 1
C C3 1 0.42364582 0.22807607 0.45430367 1
C C4 1 0.14861251 0.29801505 -0.01614401 1
C C5 1 0.21747797 0.02981410 0.85206961 1
C C6 1 0.75153917 0.89588538 0.78601288 1
C C7 1 -0.17917815 0.62872065 0.65369489 1
C C8 1 0.55248904 0.69625759 0.18472695 1
C C9 1 0.35528911 0.49465088 0.58720959 1
| -154.459464 |
6,755 | C-107719-7757-43 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.40522000
_cell_length_b 3.41970000
_cell_length_c 4.91705000
_cell_angle_alpha 110.11903000
_cell_angle_beta 110.75889000
_cell_angle_gamma 90.69242000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 49.68501931
_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 0.56410493 0.26475939 0.33070678 1
C C1 1 0.45856070 0.18585122 -0.00518456 1
C C2 1 0.99009048 0.16646196 0.82711035 1
C C3 1 0.05625129 0.75732499 0.33136751 1
C C4 1 -0.11516009 0.08573293 0.49104681 1
C C5 1 0.39289023 0.59316190 0.49065850 1
C C6 1 0.79899624 0.52674234 0.99422145 1
C C7 1 0.64942893 0.82482426 0.82778925 1
| -154.121166 |
5,357 | C-145302-9438-38 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43192000
_cell_length_b 4.81537000
_cell_length_c 4.22584000
_cell_angle_alpha 82.28874000
_cell_angle_beta 73.30826000
_cell_angle_gamma 75.38201000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 45.76578418
_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 0.70686775 0.15266018 0.83154054 1
C C1 1 0.95041009 0.61192659 0.88502382 1
C C2 1 0.10326882 0.90005892 0.29372842 1
C C3 1 0.11944799 0.64101371 0.52007678 1
C C4 1 0.72262014 0.89368834 0.05822269 1
C C5 1 0.87548918 0.18176179 0.46690496 1
C C6 1 0.33777339 0.36494684 0.35925306 1
C C7 1 0.48778194 0.42887064 0.99206712 1
| -154.225693 |
6,112 | C-53832-8784-4 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47714000
_cell_length_b 4.14348000
_cell_length_c 6.07839000
_cell_angle_alpha 94.55292000
_cell_angle_beta 78.29641000
_cell_angle_gamma 89.98849000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 60.89015170
_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 -0.21415828 1.00507690 0.31821928 1
C C1 1 0.28697599 0.22439881 0.31585645 1
C C2 1 0.56858337 0.78138057 0.74018407 1
C C3 1 0.45853710 0.97040627 0.96728249 1
C C4 1 0.41267462 0.31216902 1.06124366 1
C C5 1 0.90356326 0.83852848 1.07769894 1
C C6 1 0.20593528 0.52378383 0.47686216 1
C C7 1 0.94546625 0.48115384 -0.00397635 1
C C8 1 1.06464175 0.57102379 0.74868050 1
C C9 1 0.70544127 0.74294690 0.47767281 1
| -154.129484 |
8,458 | C-136251-4147-5 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47857000
_cell_length_b 2.47765000
_cell_length_c 6.31074000
_cell_angle_alpha 101.30500000
_cell_angle_beta 89.99050000
_cell_angle_gamma 120.04059000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 32.67783496
_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 1.00851059 0.86926538 0.67430383 1
C C1 1 0.78812534 0.42622810 1.00913363 1
C C2 1 0.56305573 -0.02354231 0.33937472 1
C C3 1 0.09342950 1.03754063 0.92539322 1
C C4 1 -0.13041837 0.58851584 0.25643760 1
C C5 1 0.64653591 0.14554006 0.59023621 1
| -154.527223 |
2,283 | C-142773-2815-1 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.33006000
_cell_length_b 3.43056000
_cell_length_c 7.75467000
_cell_angle_alpha 95.94240000
_cell_angle_beta 122.29810000
_cell_angle_gamma 92.09819000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 74.03360096
_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 0.53106120 0.47238018 0.74313333 1
C C1 1 0.86448958 0.16353269 0.74178209 1
C C2 1 0.70783001 0.58249009 0.48457520 1
C C3 1 0.00126115 0.03943499 0.29580713 1
C C4 1 1.05785980 0.30262760 0.07841806 1
C C5 1 0.29156742 0.22703202 0.96328692 1
C C6 1 0.64166927 0.54946514 0.96364306 1
C C7 1 0.54877670 0.78526470 0.62429572 1
C C8 1 0.29205156 0.33880958 0.30278095 1
C C9 1 0.02945866 0.27978211 0.60730982 1
C C10 1 0.03469831 -0.09130162 0.48099034 1
C C11 1 0.70306424 0.95957263 0.06173139 1
| -154.153785 |
2,719 | C-41268-3496-4 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48813000
_cell_length_b 4.30643000
_cell_length_c 3.51792000
_cell_angle_alpha 114.09551000
_cell_angle_beta 89.99131000
_cell_angle_gamma 106.79465000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 32.64150611
_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 -0.22712266 0.07135272 0.89910657 1
C C1 1 0.27286589 1.07130025 0.64873440 1
C C2 1 0.60619922 0.73796691 -0.01793227 1
C C3 1 0.93953256 0.40463358 0.31540106 1
C C4 1 0.43954401 0.40468605 0.56577324 1
C C5 1 0.10621068 0.73801939 0.23243990 1
| -154.550817 |
9,159 | C-80155-5756-25 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94851000
_cell_length_b 4.61759000
_cell_length_c 3.80838000
_cell_angle_alpha 121.01074000
_cell_angle_beta 102.62471000
_cell_angle_gamma 97.05279000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 55.72578334
_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 0.00020204 0.20084881 0.82224261 1
C C1 1 0.49754317 0.53230829 0.65759432 1
C C2 1 0.75003559 0.70079161 1.07283463 1
C C3 1 0.24754424 0.03256170 0.90772704 1
C C4 1 0.50020204 0.20084881 0.32224261 1
C C5 1 0.74754424 0.03256170 0.40772704 1
C C6 1 0.25003559 0.70079161 0.57283463 1
C C7 1 0.99754317 0.53230829 0.15759432 1
| -154.416124 |
7,410 | C-141039-9365-17 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48193000
_cell_length_b 3.68946000
_cell_length_c 4.21919000
_cell_angle_alpha 75.26903000
_cell_angle_beta 90.05887000
_cell_angle_gamma 70.33652000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.02678508
_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 0.56431609 0.72160020 0.06264229 1
C C1 1 0.11111071 0.63526438 0.56659471 1
C C2 1 0.30833533 0.23788564 0.49093753 1
C C3 1 -0.21122442 0.27608091 0.26916662 1
C C4 1 0.53257527 0.79241753 0.69735335 1
C C5 1 0.98633762 0.87801233 0.19373530 1
| -154.31354 |
4,854 | C-176679-1286-44 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48118000
_cell_length_b 4.21717000
_cell_length_c 3.68822000
_cell_angle_alpha 75.10069000
_cell_angle_beta 70.36674000
_cell_angle_gamma 89.92751000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 34.97224620
_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 0.48186008 0.92328539 -0.02149073 1
C C1 1 0.90325125 0.05383806 0.13595505 1
C C2 1 -0.31725225 0.84742779 0.58097990 1
C C3 1 1.16257828 0.62500228 0.62117492 1
C C4 1 0.94094687 0.41884201 1.06651543 1
C C5 1 0.36278618 0.54988718 0.22293102 1
| -154.308848 |
8,930 | C-189742-1338-33 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48459000
_cell_length_b 6.02384000
_cell_length_c 5.79765000
_cell_angle_alpha 45.70675000
_cell_angle_beta 77.59971000
_cell_angle_gamma 65.62500000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 56.21281138
_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 0.27340733 0.57975505 -0.10529447 1
C C1 1 0.91960732 0.65060199 0.45962493 1
C C2 1 0.79296923 0.96926613 1.07633173 1
C C3 1 0.35916376 0.98558278 -0.08792717 1
C C4 1 0.64759667 0.65535632 -0.00647558 1
C C5 1 0.77567408 0.33659325 0.37662103 1
C C6 1 0.29458087 0.72603833 0.55849097 1
C C7 1 0.53334001 0.20503409 0.12536280 1
C C8 1 0.03635097 0.10061404 0.32756983 1
C C9 1 0.20964318 0.32018143 0.54076764 1
| -154.382682 |
5,783 | C-73655-1582-40 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.55664000
_cell_length_b 4.57788000
_cell_length_c 4.60055000
_cell_angle_alpha 103.90802000
_cell_angle_beta 106.03176000
_cell_angle_gamma 90.04897000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 50.10289494
_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 1.13786516 0.07713110 0.08644255 1
C C1 1 0.23161995 0.88695798 0.27291309 1
C C2 1 0.39716251 0.03232229 0.60504969 1
C C3 1 0.22178669 0.36834484 0.25280964 1
C C4 1 0.14844891 0.59571971 0.10687577 1
C C5 1 0.97354569 0.56862626 0.75878166 1
C C6 1 0.97132448 -0.06882038 0.75426986 1
C C7 1 0.39510022 0.39466480 0.60115163 1
| -154.155108 |
5,407 | C-96692-7228-24 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43000000
_cell_length_b 2.42933000
_cell_length_c 8.54899000
_cell_angle_alpha 98.81562000
_cell_angle_beta 89.68943000
_cell_angle_gamma 120.01625000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.03238167
_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 0.55270081 0.36087949 0.09602475 1
C C1 1 0.21876657 0.69298448 0.09593398 1
C C2 1 1.20195994 0.65208009 0.43038090 1
C C3 1 0.86863695 0.98541546 0.43077515 1
C C4 1 0.97285250 0.21555382 0.76083688 1
C C5 1 0.63960972 0.54914476 0.76107093 1
| -154.455453 |
9,087 | C-90823-9181-18 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.23543000
_cell_length_b 4.05495000
_cell_length_c 4.66007000
_cell_angle_alpha 84.39095000
_cell_angle_beta 102.58288000
_cell_angle_gamma 78.81797000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 57.90760202
_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 0.02400906 0.71577404 0.95253687 1
C C1 1 0.33786513 0.39633134 0.63725061 1
C C2 1 0.57659336 0.16889506 0.50321599 1
C C3 1 0.33637999 0.40504343 0.94819795 1
C C4 1 0.89233715 0.85211965 0.18702508 1
C C5 1 0.86187235 0.87490839 0.66332590 1
C C6 1 0.04346603 0.68617148 0.47507103 1
C C7 1 0.58156764 0.16417422 0.19155966 1
| -154.165718 |
6,961 | C-136253-4158-51 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.49597000
_cell_length_b 4.35811000
_cell_length_c 4.34982000
_cell_angle_alpha 119.90463000
_cell_angle_beta 90.01252000
_cell_angle_gamma 89.99252000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 41.01625610
_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 0.79623481 0.52807935 0.50400296 1
C C1 1 0.79618002 0.87250492 0.84938946 1
C C2 1 0.29622654 0.97664252 0.05598425 1
C C3 1 0.79629860 -0.12669987 0.50448801 1
C C4 1 0.29625160 0.97710913 0.40159284 1
C C5 1 0.29625244 0.32151715 0.40026307 1
| -154.163748 |
3,345 | C-126155-7469-11 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47672000
_cell_length_b 4.25904000
_cell_length_c 5.94474000
_cell_angle_alpha 110.99777000
_cell_angle_beta 102.02732000
_cell_angle_gamma 89.99605000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 57.06709755
_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 0.69289504 0.58298347 0.82412397 1
C C1 1 0.45421245 0.36085717 0.34690899 1
C C2 1 -0.00593046 0.22697603 0.42725353 1
C C3 1 0.82373951 0.58212372 0.09017591 1
C C4 1 1.13634716 0.37045552 0.71262764 1
C C5 1 0.65681592 0.88999022 0.75316388 1
C C6 1 0.19785333 0.10428670 0.83409524 1
C C7 1 0.95921811 0.84924776 0.35632264 1
C C8 1 0.32385580 0.36686017 0.09018224 1
C C9 1 0.51608984 0.74874764 0.46834447 1
| -154.396051 |
5,852 | C-134171-9685-50 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48439000
_cell_length_b 4.05078000
_cell_length_c 5.01143000
_cell_angle_alpha 113.86562000
_cell_angle_beta 85.56796000
_cell_angle_gamma 101.01999000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 45.27093119
_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 0.92006402 0.97797766 0.15504327 1
C C1 1 0.73063478 0.79484360 0.62971696 1
C C2 1 0.42003493 0.35782342 0.91366040 1
C C3 1 0.05044491 0.31024210 0.43904233 1
C C4 1 0.36738011 0.74712516 0.15496588 1
C C5 1 0.86751281 0.12634636 0.91358671 1
C C6 1 0.23061721 0.69949648 0.43894224 1
C C7 1 0.55036802 0.40554512 0.62975421 1
| -154.0692 |
607 | C-177262-5714-51 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.20615000
_cell_length_b 4.72346000
_cell_length_c 6.14655000
_cell_angle_alpha 71.57687000
_cell_angle_beta 87.52029000
_cell_angle_gamma 82.76716000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 87.61006600
_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 0.84426099 0.09936533 0.13735692 1
C C1 1 0.48338150 0.69520361 0.77038303 1
C C2 1 0.48247286 0.18288103 0.76968101 1
C C3 1 0.68657561 0.68016605 0.97535157 1
C C4 1 0.16718464 0.09680142 0.45360066 1
C C5 1 0.37076226 -0.00400643 0.65562731 1
C C6 1 0.68651803 0.99306606 -0.02463776 1
C C7 1 0.15645926 0.60180220 0.44448629 1
C C8 1 0.05038976 0.39691698 0.34144931 1
C C9 1 0.37828974 0.49003041 0.66716907 1
C C10 1 0.84446937 0.41239164 0.13753756 1
C C11 1 0.05176088 0.90903521 0.34178853 1
| -154.244556 |
4,952 | C-53822-9555-36 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48198000
_cell_length_b 3.84379000
_cell_length_c 3.74280000
_cell_angle_alpha 89.94956000
_cell_angle_beta 90.00102000
_cell_angle_gamma 89.98835000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.70708305
_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 -0.18305166 0.99664786 0.82464529 1
C C1 1 0.81673085 0.29123409 0.55762973 1
C C2 1 1.31696361 0.99616413 0.06203043 1
C C3 1 0.31658900 0.58583331 1.06147427 1
C C4 1 0.31674899 0.29083120 0.32840525 1
C C5 1 0.81654830 0.58626882 0.82403584 1
| -154.153704 |
5,626 | C-80155-5756-27 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.49639000
_cell_length_b 3.99905000
_cell_length_c 9.47095000
_cell_angle_alpha 50.68392000
_cell_angle_beta 97.56743000
_cell_angle_gamma 90.00798000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 72.08389110
_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 0.01374574 0.40182859 0.56431389 1
C C1 1 0.45180683 0.60796481 0.44207595 1
C C2 1 0.19698711 0.47901650 0.93151423 1
C C3 1 0.45137722 0.19404427 0.44183217 1
C C4 1 0.75193436 -0.20436358 1.04376203 1
C C5 1 0.01322746 1.03337247 0.56406021 1
C C6 1 0.19698712 0.85456274 0.93144083 1
C C7 1 0.82213514 0.27812290 0.19003613 1
C C8 1 0.75190341 0.20088368 0.04369915 1
C C9 1 0.38118211 0.10155057 0.30780925 1
C C10 1 1.10704550 0.27822058 0.74627488 1
C C11 1 0.10644890 0.61153729 0.74619569 1
| -154.070719 |
9,966 | C-184054-4402-13 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43214000
_cell_length_b 3.47512000
_cell_length_c 5.34178000
_cell_angle_alpha 89.09582000
_cell_angle_beta 77.90879000
_cell_angle_gamma 88.85057000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 44.13502539
_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 -0.01539016 0.07814698 0.37606007 1
C C1 1 0.20836068 0.63533315 -0.06888544 1
C C2 1 0.31793576 0.41125758 0.70947861 1
C C3 1 0.54160525 0.96831317 0.26467913 1
C C4 1 0.87492977 0.30160393 0.59807369 1
C C5 1 0.65132921 0.74491890 0.04259293 1
| -154.470679 |
2,183 | C-107752-5318-37 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96641000
_cell_length_b 3.86406000
_cell_length_c 3.95897000
_cell_angle_alpha 68.93798000
_cell_angle_beta 108.30655000
_cell_angle_gamma 90.75233000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 66.88270210
_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 0.17539237 0.54357568 0.67493401 1
C C1 1 0.67575903 0.49976275 0.64031211 1
C C2 1 0.30621151 0.95096310 0.15953929 1
C C3 1 0.42063616 0.73740472 0.60939311 1
C C4 1 1.07700622 0.42582160 0.31819489 1
C C5 1 0.00465446 0.83434261 0.01303376 1
C C6 1 0.59064542 0.44708810 0.27106861 1
C C7 1 0.51756722 0.85673189 0.96515061 1
C C8 1 0.28864961 0.33080802 0.12438596 1
C C9 1 -0.07974246 0.78250321 0.64276171 1
C C10 1 0.83535877 0.18081836 0.31522008 1
C C11 1 0.76015129 0.10101846 0.96883186 1
| -154.132897 |
5,920 | C-130548-3221-23 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.60986000
_cell_length_b 3.67718000
_cell_length_c 4.65437000
_cell_angle_alpha 66.65120000
_cell_angle_beta 74.34717000
_cell_angle_gamma 89.75572000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 39.22169283
_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 0.35583698 0.23523613 0.78743306 1
C C1 1 0.18814512 0.57366606 0.10997993 1
C C2 1 1.07160696 0.76887948 0.34321269 1
C C3 1 0.18663433 0.19825413 0.11051488 1
C C4 1 0.35595287 0.86036020 0.78715139 1
C C5 1 0.47171915 0.66325821 0.55525945 1
| -154.091422 |
1,963 | C-107730-3141-36 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43219000
_cell_length_b 4.86171000
_cell_length_c 5.90148000
_cell_angle_alpha 105.39870000
_cell_angle_beta 77.27364000
_cell_angle_gamma 120.21477000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 57.82214848
_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 0.87034989 0.43670401 0.79568938 1
C C1 1 0.08783571 0.89393899 0.29507236 1
C C2 1 0.42198194 0.72690822 0.29419685 1
C C3 1 0.87034989 0.93670401 0.79568938 1
C C4 1 1.08783571 0.39393899 0.29507236 1
C C5 1 0.42198194 0.22690822 0.29419685 1
C C6 1 0.53620366 0.10373478 0.79656489 1
C C7 1 0.53620366 0.60373478 0.79656489 1
| -154.459619 |
3,966 | C-41262-9862-20 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.44872000
_cell_length_b 5.68813000
_cell_length_c 5.59817000
_cell_angle_alpha 123.82009000
_cell_angle_beta 77.37468000
_cell_angle_gamma 102.44487000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 62.78936685
_cell_formula_units_Z 10
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 1.26016547 0.70622376 0.79684266 1
C C1 1 0.53361655 0.14137849 0.67902938 1
C C2 1 0.53557570 0.43068803 0.96279939 1
C C3 1 0.81010755 0.26604884 0.23928228 1
C C4 1 0.69036023 0.63397068 0.86421656 1
C C5 1 0.96485846 0.46887187 0.13986868 1
C C6 1 0.09419643 0.07608510 0.49175388 1
C C7 1 0.40624558 0.82394673 0.61148267 1
C C8 1 0.24037399 0.19379654 0.30663025 1
C C9 1 -0.03319755 0.75854457 0.42409006 1
| -154.183682 |
7,377 | C-102873-2379-6 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48392000
_cell_length_b 4.04920000
_cell_length_c 5.76319000
_cell_angle_alpha 64.27689000
_cell_angle_beta 60.07741000
_cell_angle_gamma 78.97629000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 45.23642948
_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 0.58743687 0.83176892 0.93496963 1
C C1 1 1.09711345 0.31733849 0.74368540 1
C C2 1 0.24791014 0.64872423 0.45985750 1
C C3 1 0.40509686 0.22184677 0.93487364 1
C C4 1 0.98811716 0.26949517 0.21877804 1
C C5 1 0.43607111 0.50032049 0.21866505 1
C C6 1 0.69554706 0.87951023 0.46000365 1
C C7 1 0.27891154 0.92729011 0.74390330 1
| -154.068801 |
2,946 | C-113045-1591-11 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.49915000
_cell_length_b 5.62545000
_cell_length_c 7.31724000
_cell_angle_alpha 68.95169000
_cell_angle_beta 81.54195000
_cell_angle_gamma 87.23688000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 94.96271232
_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 0.91582483 0.08465750 0.04844105 1
C C1 1 0.54293409 0.66408384 0.60566874 1
C C2 1 0.89980704 0.49909220 0.94842117 1
C C3 1 0.04870772 0.83305654 0.59320821 1
C C4 1 0.56240814 0.23151432 0.53921746 1
C C5 1 0.22171718 0.30973200 0.25387152 1
C C6 1 0.11168066 0.13423823 0.46244885 1
C C7 1 0.44978268 0.17618118 -0.08891079 1
C C8 1 0.45667796 0.46631198 0.83648679 1
C C9 1 -0.06154532 0.73389705 -0.02876226 1
C C10 1 1.00827763 0.79734536 0.12515888 1
C C11 1 -0.02453303 0.91651569 0.77471147 1
C C12 1 0.11046871 0.57385741 0.31098123 1
C C13 1 0.57306929 0.52670696 0.44784830 1
C C14 1 0.47767335 0.07633861 0.75215207 1
C C15 1 0.79741897 0.28556631 0.14395610 1
| -154.079021 |
2,982 | C-102915-7408-51 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48432000
_cell_length_b 4.08658000
_cell_length_c 4.67676000
_cell_angle_alpha 83.30313000
_cell_angle_beta 74.58641000
_cell_angle_gamma 90.00502000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 45.43619378
_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 -0.10011649 0.02718452 0.61043754 1
C C1 1 0.67390655 0.73999555 0.06725191 1
C C2 1 1.01908727 0.33316075 0.37920123 1
C C3 1 0.40082736 0.80175619 0.60870386 1
C C4 1 0.24545457 0.62189722 0.92337894 1
C C5 1 0.73092669 0.09588003 0.95130300 1
C C6 1 0.51772784 0.55976330 0.38181178 1
C C7 1 0.18918562 0.26638924 1.03717703 1
| -154.363164 |
8,240 | C-92124-4005-10 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45748000
_cell_length_b 3.39694000
_cell_length_c 5.88412000
_cell_angle_alpha 89.14272000
_cell_angle_beta 114.66575000
_cell_angle_gamma 110.95376000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 41.16121185
_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 0.27956134 0.21068002 0.96556495 1
C C1 1 0.61239298 -0.06450742 0.43460054 1
C C2 1 0.31406963 0.47292196 0.37021386 1
C C3 1 0.58549243 0.26944930 0.24187463 1
C C4 1 0.34101384 0.13889379 0.56284640 1
C C5 1 0.64575678 0.19659684 0.83915882 1
| -154.142516 |
7,826 | C-193930-7354-15 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04822000
_cell_length_b 2.87850000
_cell_length_c 4.69190000
_cell_angle_alpha 74.85249000
_cell_angle_beta 66.63596000
_cell_angle_gamma 60.36639000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.48006625
_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 0.65237548 0.31933285 0.68164089 1
C C1 1 0.30547810 0.96924576 0.37074049 1
C C2 1 0.09082975 0.37781534 0.18062765 1
C C3 1 0.03368211 -0.05909236 0.68167359 1
C C4 1 0.24790709 0.53089904 0.87153079 1
C C5 1 0.68662797 0.58951247 0.37072549 1
| -154.092524 |
6,374 | C-80162-1658-36 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.71235000
_cell_length_b 4.72312000
_cell_length_c 5.44854000
_cell_angle_alpha 72.02236000
_cell_angle_beta 81.07154000
_cell_angle_gamma 79.61614000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 88.87391232
_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 0.46124647 1.04728357 0.18420345 1
C C1 1 -0.02784474 0.94319770 0.71139100 1
C C2 1 0.45134880 0.55270248 0.17442901 1
C C3 1 0.34906298 0.34676817 0.06966113 1
C C4 1 0.97159680 0.63002813 0.71046283 1
C C5 1 0.34950939 -0.14161827 1.07170600 1
C C6 1 -0.23406989 0.64691103 0.50605352 1
C C7 1 0.76540669 0.13500523 0.50458471 1
C C8 1 0.13911660 0.36235969 0.86854005 1
C C9 1 1.13844907 0.04912002 -0.13208253 1
C C10 1 0.66809968 0.44111751 0.39887807 1
C C11 1 0.65370615 0.94623894 0.39189907 1
| -154.239305 |
420 | C-172924-5707-27 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45501000
_cell_length_b 4.16355000
_cell_length_c 6.25139000
_cell_angle_alpha 115.26832000
_cell_angle_beta 100.71451000
_cell_angle_gamma 91.42316000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 56.38584187
_cell_formula_units_Z 10
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 1.13303378 0.09304914 0.13640144 1
C C1 1 0.56588737 0.49911452 0.63294924 1
C C2 1 0.29898552 0.09311918 0.77760425 1
C C3 1 0.13000741 0.46262161 0.76861936 1
C C4 1 0.67125996 0.61548582 0.14417578 1
C C5 1 0.29736973 0.14432756 0.39874447 1
C C6 1 0.57977427 0.22054177 0.05784506 1
C C7 1 0.76665675 0.92050693 0.40224379 1
C C8 1 0.72560276 0.87839767 0.64040469 1
C C9 1 0.13378675 0.69435499 0.03072562 1
| -154.094899 |
3,019 | C-34639-131-17 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.35191000
_cell_length_b 3.39687000
_cell_length_c 5.74175000
_cell_angle_alpha 127.02765000
_cell_angle_beta 108.27306000
_cell_angle_gamma 87.89729000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 48.55223842
_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 0.66022065 1.14348245 0.58910165 1
C C1 1 0.32174709 0.90823778 0.87456057 1
C C2 1 0.22079799 0.76327636 0.37516043 1
C C3 1 0.61976510 0.61680309 0.87502961 1
C C4 1 -0.00510827 -0.18954008 0.58891704 1
C C5 1 0.29878009 0.23632397 0.19378191 1
C C6 1 0.96253260 0.92772994 0.19401299 1
C C7 1 0.73305725 0.28711748 0.39899130 1
| -154.20055 |
9,439 | C-184064-8186-33 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47975000
_cell_length_b 2.56471000
_cell_length_c 5.72593000
_cell_angle_alpha 88.21565000
_cell_angle_beta 102.49046000
_cell_angle_gamma 89.96317000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.53584829
_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 0.45663206 0.62460503 0.80282892 1
C C1 1 0.87827647 0.63610798 0.64794353 1
C C2 1 0.53804798 0.11032458 0.96349315 1
C C3 1 0.79650216 0.15030203 0.48698041 1
C C4 1 0.22406993 0.14929224 0.34275244 1
C C5 1 0.11100730 0.11106134 0.10856824 1
| -154.290628 |
9,296 | C-113066-6557-23 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.44952000
_cell_length_b 4.24700000
_cell_length_c 8.05339000
_cell_angle_alpha 87.11516000
_cell_angle_beta 83.89350000
_cell_angle_gamma 90.00117000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 83.19814433
_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 0.62383978 0.52213376 0.28126703 1
C C1 1 0.12416123 0.68914150 0.28023309 1
C C2 1 1.02945587 0.86882752 0.93916894 1
C C3 1 0.62471142 0.18924913 0.27896731 1
C C4 1 0.12140308 0.21920870 0.67090459 1
C C5 1 0.12493798 0.02225779 0.27833510 1
C C6 1 0.14116507 0.90156802 0.61056105 1
C C7 1 0.04887666 0.19723638 0.87746066 1
C C8 1 0.63588048 0.74204911 0.61035974 1
C C9 1 0.54921021 0.39240232 0.87804133 1
C C10 1 0.53413360 0.70912085 0.93966914 1
C C11 1 0.62046993 0.41365804 0.67153172 1
| -154.145463 |
569 | C-28228-7733-4 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45200000
_cell_length_b 5.69897000
_cell_length_c 3.40473000
_cell_angle_alpha 67.00847000
_cell_angle_beta 69.08449000
_cell_angle_gamma 77.71468000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 40.76284553
_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 0.41119401 1.05390986 0.70004307 1
C C1 1 0.01883166 0.92197180 0.61559089 1
C C2 1 0.54220666 0.52111332 -0.03069947 1
C C3 1 0.04249310 0.64579286 0.84256209 1
C C4 1 0.17666741 0.11320185 0.10951150 1
C C5 1 0.56813646 0.24433891 0.19532871 1
| -154.096598 |
5,330 | C-136245-2409-21 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48456000
_cell_length_b 4.77195000
_cell_length_c 5.57816000
_cell_angle_alpha 90.78908000
_cell_angle_beta 116.45767000
_cell_angle_gamma 74.90975000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 56.76610971
_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 0.78574903 0.36818464 0.98406058 1
C C1 1 0.45517727 0.45094545 0.69450541 1
C C2 1 0.46394184 0.91120892 0.93287977 1
C C3 1 0.78091340 0.62771938 0.60819179 1
C C4 1 0.46049809 0.19196748 1.07084424 1
C C5 1 0.77999942 0.90787448 0.74661260 1
C C6 1 -0.26407473 0.23431864 0.36768513 1
C C7 1 0.50360616 0.58613651 0.31103555 1
C C8 1 0.43558197 0.18084234 0.54000463 1
C C9 1 0.80402495 0.63966586 0.13847559 1
| -154.3696 |
7,578 | C-172969-3693-18 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.68173000
_cell_length_b 3.64613000
_cell_length_c 5.55832000
_cell_angle_alpha 108.95419000
_cell_angle_beta 60.10272000
_cell_angle_gamma 89.52404000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.59070629
_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 0.15362948 1.05875487 0.31237831 1
C C1 1 0.65567394 0.50080124 0.81079678 1
C C2 1 0.84765963 0.09709232 0.61906147 1
C C3 1 0.34578978 0.65512610 0.12067772 1
C C4 1 0.84762315 0.71181273 0.61909571 1
C C5 1 0.15390772 0.44384074 0.31215191 1
| -154.104275 |
5,445 | C-96690-1826-46 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.68831000
_cell_length_b 2.48184000
_cell_length_c 4.21811000
_cell_angle_alpha 90.00803000
_cell_angle_beta 104.91615000
_cell_angle_gamma 109.65628000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 34.97652338
_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 0.88548261 0.57924794 0.75618284 1
C C1 1 0.52807795 0.90030195 1.05373119 1
C C2 1 0.97388667 0.12483019 0.26037057 1
C C3 1 0.04180005 0.15723305 0.62513928 1
C C4 1 0.48774667 0.37990878 0.83142309 1
C C5 1 0.13126266 0.70358328 0.12996104 1
| -154.310554 |
3,418 | C-148225-7911-34 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.44249000
_cell_length_b 4.16975000
_cell_length_c 8.83544000
_cell_angle_alpha 94.05975000
_cell_angle_beta 97.97318000
_cell_angle_gamma 89.99947000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 88.88730819
_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 0.91276017 0.56626722 -0.03151171 1
C C1 1 1.05826641 0.18986436 0.26612652 1
C C2 1 0.04590899 0.87361001 0.23907984 1
C C3 1 0.21048441 0.57789684 0.55810246 1
C C4 1 0.29256379 0.55958781 0.72759182 1
C C5 1 0.53426024 0.68059667 0.21443136 1
C C6 1 0.70186038 0.08189127 0.53552067 1
C C7 1 0.20549262 -0.07334929 0.54277737 1
C C8 1 -0.16931834 0.55786097 0.80482360 1
C C9 1 0.57875883 0.37367558 0.30565803 1
C C10 1 0.67646863 0.41567463 0.48969923 1
C C11 1 0.45157817 0.58063053 0.04577931 1
| -154.223116 |
7,538 | C-53806-1811-18 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43154000
_cell_length_b 4.09609000
_cell_length_c 7.33755000
_cell_angle_alpha 94.37061000
_cell_angle_beta 83.06519000
_cell_angle_gamma 87.88955000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 72.25671771
_cell_formula_units_Z 10
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 1.12880404 1.05064349 0.56482485 1
C C1 1 0.99535996 0.58825575 0.82865650 1
C C2 1 0.59631336 0.18629984 0.62990722 1
C C3 1 0.39140627 -0.01305565 0.02987479 1
C C4 1 0.32321301 0.25153934 0.16427484 1
C C5 1 0.19359151 0.78396904 0.43170495 1
C C6 1 -0.27437307 0.64908138 0.36605260 1
C C7 1 0.92655117 0.85396674 0.96250156 1
C C8 1 0.52967403 0.45350589 0.76283912 1
C C9 1 0.78998404 0.38431097 0.23173097 1
| -154.461947 |
1,292 | C-34625-2118-39 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43082000
_cell_length_b 6.73346000
_cell_length_c 6.73863000
_cell_angle_alpha 56.94765000
_cell_angle_beta 68.98426000
_cell_angle_gamma 79.77269000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 86.27532071
_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 0.36183991 0.54774443 0.42948304 1
C C1 1 0.69469982 0.21437895 0.76315116 1
C C2 1 0.53749930 0.88122337 0.59606092 1
C C3 1 0.87101259 0.54792044 -0.07068560 1
C C4 1 0.09217710 0.99307517 0.48554381 1
C C5 1 0.75921554 0.32617293 0.15197943 1
C C6 1 0.02791161 0.88111409 0.09652255 1
C C7 1 0.24941027 0.32609699 0.65232786 1
C C8 1 0.91576204 0.65965058 0.31933802 1
C C9 1 0.58207336 0.99303749 0.98613377 1
C C10 1 0.42550421 0.65978930 0.81893220 1
C C11 1 0.20411515 0.21449685 0.26283163 1
| -154.459983 |
2,252 | C-56471-7021-49 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.50960000
_cell_length_b 3.94607000
_cell_length_c 6.02494000
_cell_angle_alpha 52.36110000
_cell_angle_beta 90.03915000
_cell_angle_gamma 79.91746000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 46.07273757
_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 0.62434065 0.23682965 0.04080603 1
C C1 1 0.81301436 0.89661887 0.01200804 1
C C2 1 0.89749171 0.95193048 0.75247288 1
C C3 1 0.33201787 0.68221401 0.51008015 1
C C4 1 0.44182598 0.70642215 0.75700554 1
C C5 1 0.14995353 0.15162246 0.22640209 1
C C6 1 0.87696476 0.43666397 0.51495821 1
C C7 1 0.96241314 0.49180012 0.25558417 1
| -154.135423 |
5,710 | C-57154-4276-33 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48721000
_cell_length_b 4.69610000
_cell_length_c 4.06022000
_cell_angle_alpha 73.98382000
_cell_angle_beta 89.99527000
_cell_angle_gamma 89.98323000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 45.58330288
_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 0.83415909 0.69176863 0.29854790 1
C C1 1 0.83442916 0.53288878 0.03336464 1
C C2 1 0.83402446 0.99987550 0.06655392 1
C C3 1 0.33423228 0.23047328 0.49198890 1
C C4 1 0.33436749 0.64768850 0.83215689 1
C C5 1 0.33426212 0.57687236 0.49982652 1
C C6 1 0.33410361 0.99492665 0.84043324 1
C C7 1 -0.16569121 0.22527180 0.26740671 1
| -154.359311 |
3,107 | C-102901-5226-42 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48674000
_cell_length_b 4.53139000
_cell_length_c 6.31598000
_cell_angle_alpha 92.68253000
_cell_angle_beta 78.64356000
_cell_angle_gamma 105.92309000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 67.09820258
_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 0.71521544 -0.17898325 0.23921915 1
C C1 1 -0.12832949 0.89919055 0.00468240 1
C C2 1 0.36291675 0.27325595 0.40015621 1
C C3 1 0.64125297 0.17669723 0.73954762 1
C C4 1 0.20256104 -0.08477113 0.36017582 1
C C5 1 0.33091983 0.73953115 0.92665258 1
C C6 1 0.48676046 0.81853256 0.69230766 1
C C7 1 0.56003397 0.46392199 0.19209396 1
C C8 1 0.12184241 0.44220399 0.04709492 1
C C9 1 0.84435902 0.36712058 0.53060912 1
C C10 1 1.07889855 0.19684734 0.88492764 1
C C11 1 0.00156754 0.72548942 0.57130773 1
| -154.391875 |
1,613 | C-13640-2755-26 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48502000
_cell_length_b 4.08850000
_cell_length_c 4.67640000
_cell_angle_alpha 83.30453000
_cell_angle_beta 105.40491000
_cell_angle_gamma 90.01460000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 45.46944182
_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 -0.04608580 0.33019889 0.32772635 1
C C1 1 0.01370137 0.97472096 0.44381474 1
C C2 1 0.49616835 0.50070954 0.41307677 1
C C3 1 0.44181226 0.85646904 0.29972595 1
C C4 1 0.28355129 1.03571257 0.98504222 1
C C5 1 0.78404728 0.26228340 -0.01339634 1
C C6 1 0.16935886 0.79322752 0.75859319 1
C C7 1 0.66786328 0.56842747 0.75581652 1
| -154.367018 |
9,178 | C-9620-6892-35 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.58475000
_cell_length_b 3.31831000
_cell_length_c 6.02872000
_cell_angle_alpha 90.03892000
_cell_angle_beta 99.91323000
_cell_angle_gamma 83.10091000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 70.11661757
_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 0.49072503 0.45697485 0.85095526 1
C C1 1 1.10931319 0.48678390 0.32291986 1
C C2 1 0.59671540 0.99500064 0.29957432 1
C C3 1 0.20471405 0.15467238 0.16352424 1
C C4 1 0.81341815 0.68713010 0.95293030 1
C C5 1 0.81709898 0.32746918 0.45742712 1
C C6 1 0.00357101 0.11379415 0.68610957 1
C C7 1 0.36855836 0.80461802 0.66553695 1
C C8 1 0.14652903 0.36670007 -0.07826852 1
C C9 1 -0.08746431 0.83807911 0.17960499 1
C C10 1 0.67708434 1.02906198 0.78267862 1
C C11 1 0.47188786 0.65565380 0.44648177 1
| -154.103499 |
5,694 | C-40122-8937-34 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48177000
_cell_length_b 3.68771000
_cell_length_c 4.89618000
_cell_angle_alpha 113.01688000
_cell_angle_beta 59.56412000
_cell_angle_gamma 109.64097000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.01710868
_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 0.38112069 0.71530006 0.76342667 1
C C1 1 0.67238916 0.55905868 0.89447401 1
C C2 1 0.39761124 0.16101607 0.97003182 1
C C3 1 0.42188915 0.80306083 0.26775134 1
C C4 1 0.69686520 0.20028126 0.19164626 1
C C5 1 0.71258376 0.64566520 0.39841361 1
| -154.311986 |
383 | C-28236-2280-29 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43132000
_cell_length_b 4.49927000
_cell_length_c 4.06980000
_cell_angle_alpha 83.14519000
_cell_angle_beta 87.83889000
_cell_angle_gamma 76.25297000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 42.93376521
_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 0.48709720 0.64536930 0.96065199 1
C C1 1 0.81979966 0.98062468 0.29111809 1
C C2 1 1.04219762 0.53457778 0.84762786 1
C C3 1 -0.29095872 0.20089376 0.51496918 1
C C4 1 1.15365203 0.31242290 0.62660445 1
C C5 1 0.37512000 0.86934347 0.17913603 1
| -154.445571 |
8,476 | C-13673-3188-9 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43185000
_cell_length_b 4.20334000
_cell_length_c 6.10846000
_cell_angle_alpha 111.57601000
_cell_angle_beta 79.79229000
_cell_angle_gamma 90.20332000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 57.01614361
_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 0.38882272 0.64524277 0.06534326 1
C C1 1 0.73742079 1.07687422 0.56497477 1
C C2 1 0.88885279 0.14520059 0.06527261 1
C C3 1 0.38816548 0.31245372 0.06549071 1
C C4 1 0.23738735 0.57691479 0.56504634 1
C C5 1 0.88813204 0.81249428 0.06556227 1
C C6 1 0.23673011 0.24412573 0.56519379 1
C C7 1 0.73670004 0.74416792 0.56526444 1
| -154.446 |
5,392 | C-107730-3141-12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.51081000
_cell_length_b 4.92887000
_cell_length_c 4.80042000
_cell_angle_alpha 112.30238000
_cell_angle_beta 90.04961000
_cell_angle_gamma 120.51549000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 45.93300362
_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 0.20916995 0.31761552 0.28816537 1
C C1 1 0.86999609 -0.02265741 0.60836925 1
C C2 1 -0.04826420 0.55921040 0.77172689 1
C C3 1 0.58492607 0.19242732 0.77143312 1
C C4 1 1.24536469 0.85244210 0.09195659 1
C C5 1 0.50308236 0.61066106 0.60808417 1
C C6 1 0.61179762 0.21984617 0.09221764 1
C C7 1 0.84365692 0.95032334 0.28793578 1
| -154.241211 |
2,415 | C-53850-732-26 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45278000
_cell_length_b 5.98374000
_cell_length_c 4.54700000
_cell_angle_alpha 137.39992000
_cell_angle_beta 74.50265000
_cell_angle_gamma 101.71910000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.52722515
_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 0.89418893 0.22392733 0.32418283 1
C C1 1 0.36557891 1.03436568 0.19341111 1
C C2 1 -0.05785898 0.53639131 0.54430710 1
C C3 1 0.47046060 0.72597219 0.67551238 1
C C4 1 0.63247335 0.85125967 0.47660251 1
C C5 1 1.20330959 0.90887992 0.39250747 1
| -154.235505 |
934 | C-157681-4063-23 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.39441000
_cell_length_b 4.55195000
_cell_length_c 4.55389000
_cell_angle_alpha 100.03501000
_cell_angle_beta 111.89616000
_cell_angle_gamma 111.89159000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 56.42601976
_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 0.86924289 0.27189253 0.82477616 1
C C1 1 0.62376996 0.49354850 0.39478554 1
C C2 1 0.93425362 0.77182763 0.32459329 1
C C3 1 0.83200970 1.05025199 0.25492699 1
C C4 1 -0.02818462 0.34204754 0.54675707 1
C C5 1 0.40195644 0.92046508 0.67649012 1
C C6 1 0.48843943 0.60865582 0.66149756 1
C C7 1 0.90188006 0.62356403 -0.02682205 1
C C8 1 0.17981261 0.20183768 0.10310831 1
C C9 1 0.31499842 0.93520921 0.98790120 1
| -154.270691 |
225 | C-126138-5994-26 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48790000
_cell_length_b 3.51732000
_cell_length_c 4.30513000
_cell_angle_alpha 114.09148000
_cell_angle_beta 73.20408000
_cell_angle_gamma 90.00816000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 32.62389717
_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 0.31383112 0.19072140 0.03191644 1
C C1 1 0.14721398 0.60725970 0.36518756 1
C C2 1 0.48054731 0.27392637 0.69852089 1
C C3 1 0.64716446 0.85738806 0.36524977 1
C C4 1 0.81388064 0.94059304 0.03185423 1
C C5 1 0.98049779 0.52405473 0.69858311 1
| -154.548583 |
4,207 | C-96674-5773-36 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47204000
_cell_length_b 3.24486000
_cell_length_c 5.72313000
_cell_angle_alpha 77.66667000
_cell_angle_beta 64.48240000
_cell_angle_gamma 67.25471000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 38.14656104
_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 0.68889234 0.36813726 0.46829021 1
C C1 1 0.65832857 0.98399841 0.68931062 1
C C2 1 0.00512963 0.98530692 0.84222378 1
C C3 1 0.07545065 0.02900909 0.25007485 1
C C4 1 0.72880664 0.02719589 0.09709444 1
C C5 1 0.04642777 0.64535192 0.47095580 1
| -154.245969 |
7,543 | C-96676-423-28 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.02983000
_cell_length_b 4.20997000
_cell_length_c 4.20988000
_cell_angle_alpha 120.00132000
_cell_angle_beta 102.49006000
_cell_angle_gamma 102.62972000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 41.87532563
_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 0.89298833 0.29388329 0.07902630 1
C C1 1 0.88524636 0.29111283 0.74295789 1
C C2 1 -0.11460934 0.95786415 0.07640923 1
C C3 1 0.88539588 0.62452434 0.40969098 1
C C4 1 -0.10694182 0.96058022 0.41242480 1
C C5 1 0.89299809 0.62716848 0.74571621 1
| -154.43318 |
10,075 | C-101090-9323-4 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.52291000
_cell_length_b 6.44701000
_cell_length_c 7.82733000
_cell_angle_alpha 70.23780000
_cell_angle_beta 79.99656000
_cell_angle_gamma 79.41380000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C20
_cell_volume 116.91574776
_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 0.29580531 0.20807269 0.80138096 1
C C1 1 0.63195652 -0.00160118 0.77990373 1
C C2 1 0.58875759 0.30566139 0.14512171 1
C C3 1 0.24594995 0.94853598 0.17685014 1
C C4 1 1.05692769 0.44756250 0.08213537 1
C C5 1 0.71422277 0.08343449 0.10366973 1
C C6 1 -0.04447476 0.22379802 0.44951481 1
C C7 1 0.50430312 0.24062141 0.34668764 1
C C8 1 0.80456466 0.63738352 0.37166181 1
C C9 1 0.10044675 0.81373127 0.56052737 1
C C10 1 1.15265598 0.61247879 0.70089378 1
C C11 1 0.51560325 0.77200863 0.90101576 1
C C12 1 0.39228083 0.75926954 0.09726931 1
C C13 1 0.77707419 0.13857836 0.89902904 1
C C14 1 0.08101879 0.63242513 0.88584517 1
C C15 1 0.22970310 0.78156617 0.37736174 1
C C16 1 0.27685441 0.41269199 0.64295178 1
C C17 1 0.93030700 1.00835294 0.60207771 1
C C18 1 0.83219207 0.42195365 0.52639565 1
C C19 1 0.91330029 0.62862410 0.17666468 1
| -154.100794 |
3,154 | C-13642-3422-39 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.35622000
_cell_length_b 5.86275000
_cell_length_c 4.22285000
_cell_angle_alpha 121.54907000
_cell_angle_beta 75.29728000
_cell_angle_gamma 125.79517000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 57.27080682
_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 0.74021312 0.34953438 0.04018239 1
C C1 1 0.83943384 0.57965087 0.40591080 1
C C2 1 0.53357325 0.58588261 0.72380558 1
C C3 1 0.29156046 0.87091806 0.53613809 1
C C4 1 0.74188153 0.03207496 0.40818536 1
C C5 1 0.28837747 0.05820547 -0.09001811 1
C C6 1 0.04621020 0.34341360 0.72263053 1
C C7 1 0.83816523 0.89724655 1.03807855 1
| -154.186643 |
5,467 | C-47629-544-56 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45374000
_cell_length_b 3.63161000
_cell_length_c 10.29961000
_cell_angle_alpha 88.17618000
_cell_angle_beta 75.76038000
_cell_angle_gamma 71.03439000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 84.01490666
_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 0.53245254 0.03540524 0.35332760 1
C C1 1 1.03103128 1.19780032 0.77468451 1
C C2 1 0.19097416 0.51432728 0.96110566 1
C C3 1 0.73764259 0.92431085 0.20930678 1
C C4 1 0.42356248 0.29678452 0.83561878 1
C C5 1 0.23064020 1.08368178 0.62992643 1
C C6 1 -0.12819423 0.24742303 0.40980386 1
C C7 1 0.70608141 0.26487823 0.56838172 1
C C8 1 0.34536841 -0.16605143 0.14738444 1
C C9 1 0.57708396 0.62485216 1.02078616 1
C C10 1 0.63241719 0.67665537 0.42794290 1
C C11 1 0.49271300 0.69314793 0.56377786 1
| -154.122292 |
8,161 | C-157721-7325-2 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43276000
_cell_length_b 4.03155000
_cell_length_c 4.62399000
_cell_angle_alpha 95.60869000
_cell_angle_beta 74.87421000
_cell_angle_gamma 90.37694000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.56191591
_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 0.70318985 0.16988669 -0.21305783 1
C C1 1 0.81540040 0.38792892 0.56251270 1
C C2 1 0.37039051 0.50080420 0.45179347 1
C C3 1 0.48190909 0.72224899 0.22965109 1
C C4 1 0.14796471 0.05771679 -0.10216484 1
C C5 1 1.03720654 0.83418510 1.11862760 1
| -154.471799 |
9,822 | C-9640-3271-29 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.51685000
_cell_length_b 4.72711000
_cell_length_c 6.61866000
_cell_angle_alpha 112.24365000
_cell_angle_beta 90.72035000
_cell_angle_gamma 76.54265000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 70.63391925
_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 0.94669905 0.93912251 0.59134464 1
C C1 1 0.60994889 0.48368585 0.30415244 1
C C2 1 0.78378708 0.13524649 0.27979477 1
C C3 1 0.19742466 0.20409203 -0.00784279 1
C C4 1 1.09324894 -0.04327803 0.78900335 1
C C5 1 0.05807061 0.60571961 0.44112100 1
C C6 1 -0.37398544 0.41558395 0.06060632 1
C C7 1 0.77104033 0.20592149 0.52356276 1
C C8 1 0.54637943 0.67516599 0.97293131 1
C C9 1 0.34054261 1.01282898 0.14382488 1
C C10 1 0.08150876 0.66318744 0.83062035 1
C C11 1 0.17094607 0.41558909 0.59778796 1
| -154.143578 |
9,915 | C-172945-2721-39 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.85387000
_cell_length_b 3.69312000
_cell_length_c 6.20083000
_cell_angle_alpha 103.28491000
_cell_angle_beta 123.47860000
_cell_angle_gamma 112.71751000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 69.93594910
_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 0.54603664 0.43212023 1.10651148 1
C C1 1 0.37547489 0.74947548 0.45228805 1
C C2 1 0.04827382 0.45860903 0.10121502 1
C C3 1 0.31383665 0.06853031 0.59057881 1
C C4 1 0.64556047 0.32661851 0.94291476 1
C C5 1 -0.12212238 0.69034775 0.45898046 1
C C6 1 0.95570111 0.36320405 0.52740791 1
C C7 1 0.81620859 0.00968980 0.59716040 1
C C8 1 0.23646915 0.39583563 0.52205301 1
C C9 1 0.14358978 0.30112702 0.94811040 1
| -154.140445 |
2,606 | C-193920-1389-19 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48888000
_cell_length_b 3.60176000
_cell_length_c 8.12321000
_cell_angle_alpha 64.22126000
_cell_angle_beta 72.16211000
_cell_angle_gamma 69.77393000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 60.47152200
_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 0.68337534 0.00724838 0.86841809 1
C C1 1 -0.12864557 0.79294070 0.28631607 1
C C2 1 0.23883457 0.74551165 0.94316403 1
C C3 1 0.67588396 0.27849927 0.23957446 1
C C4 1 0.40487966 0.54167095 0.37798226 1
C C5 1 0.14092596 0.52963806 0.14823825 1
C C6 1 0.30830111 0.32513085 0.58296552 1
C C7 1 1.05121288 0.60358846 0.70078011 1
C C8 1 0.86577015 1.06318743 0.65728194 1
C C9 1 0.49533035 0.46644025 0.82553847 1
| -154.203177 |
1,671 | C-142769-958-23 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.44146000
_cell_length_b 8.14909000
_cell_length_c 6.23651000
_cell_angle_alpha 58.91313000
_cell_angle_beta 101.26027000
_cell_angle_gamma 90.04710000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 103.47317141
_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 0.15873965 0.65027076 0.41706661 1
C C1 1 -0.22394473 1.22946790 0.65019818 1
C C2 1 0.46030049 0.15550183 0.01936872 1
C C3 1 0.55877553 0.20743709 0.22142799 1
C C4 1 0.14199454 0.13420077 0.38908405 1
C C5 1 0.88349916 0.25800745 0.86550791 1
C C6 1 0.22019016 0.91360536 0.54891700 1
C C7 1 1.04822270 0.85335439 0.18872787 1
C C8 1 0.50944264 0.94968044 0.11363861 1
C C9 1 0.74126734 0.81778971 0.58869832 1
C C10 1 0.73974423 0.63097878 0.58090825 1
C C11 1 0.23654015 0.19821699 0.57164908 1
C C12 1 0.53085806 0.53972109 0.15504233 1
C C13 1 0.07320802 0.56889952 0.24379527 1
C C14 1 -0.12170284 0.45306161 0.85433898 1
C C15 1 0.45969088 0.43325078 1.01717453 1
| -154.190898 |
7,399 | C-141059-7490-2 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42573000
_cell_length_b 4.21988000
_cell_length_c 5.99597000
_cell_angle_alpha 44.72618000
_cell_angle_beta 89.94968000
_cell_angle_gamma 89.94640000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.19180298
_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 0.65186486 0.38806811 0.43207010 1
C C1 1 1.15181000 -0.02007931 0.34439582 1
C C2 1 0.65182587 0.57149249 0.84007409 1
C C3 1 0.15184600 0.38843117 -0.00362484 1
C C4 1 0.15172689 0.57162229 0.40443247 1
C C5 1 0.65163087 0.97987535 0.49208366 1
| -154.309829 |
1,840 | C-141045-9787-29 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.27784000
_cell_length_b 3.27826000
_cell_length_c 6.47879000
_cell_angle_alpha 120.76530000
_cell_angle_beta 85.18753000
_cell_angle_gamma 98.84832000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 59.10808647
_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 0.67160826 0.77698015 0.17163920 1
C C1 1 0.31128336 0.41568258 0.17141304 1
C C2 1 0.82746974 1.14642042 0.41779355 1
C C3 1 0.91437728 -0.07828848 0.56035359 1
C C4 1 0.18763290 0.50723752 0.41777462 1
C C5 1 0.09166103 0.30237264 0.79446035 1
C C6 1 0.55337394 0.56131026 0.56024870 1
C C7 1 0.40758983 0.61958473 0.79454991 1
C C8 1 0.94535599 0.36082754 1.02859662 1
C C9 1 0.58460357 0.00056415 0.02854983 1
| -154.257966 |
1,168 | C-157719-2936-39 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47077000
_cell_length_b 4.77500000
_cell_length_c 7.20706000
_cell_angle_alpha 68.64376000
_cell_angle_beta 99.83346000
_cell_angle_gamma 58.82572000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 60.47621872
_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 0.59238483 0.31603041 0.37397682 1
C C1 1 1.09381622 0.75545440 0.25397866 1
C C2 1 0.75307608 0.81917231 0.70179855 1
C C3 1 0.82789475 0.42491164 0.06092808 1
C C4 1 0.38776825 -0.03852133 0.25495378 1
C C5 1 0.55038481 0.57537774 0.80813675 1
C C6 1 0.37382118 0.07064708 0.44549094 1
C C7 1 0.24127039 0.54487975 0.12800489 1
C C8 1 0.84358286 0.26226156 0.76868192 1
C C9 1 0.47530384 0.12268345 0.75335320 1
| -154.150417 |
5,730 | C-172924-5707-16 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48630000
_cell_length_b 4.30596000
_cell_length_c 5.56126000
_cell_angle_alpha 49.78137000
_cell_angle_beta 47.85232000
_cell_angle_gamma 54.73625000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 32.59752844
_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 0.26889502 0.18121307 0.41847609 1
C C1 1 0.18538475 0.76451783 0.75186194 1
C C2 1 0.93527780 0.51455367 0.75178221 1
C C3 1 0.51897556 0.43120362 0.41852714 1
C C4 1 -0.14823247 0.09785843 1.08516805 1
C C5 1 0.60168699 0.84786788 1.08511701 1
| -154.549616 |
9,547 | C-113062-5806-21 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.31499000
_cell_length_b 4.21024000
_cell_length_c 5.08255000
_cell_angle_alpha 120.62361000
_cell_angle_beta 84.13572000
_cell_angle_gamma 104.21369000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 59.15223430
_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 0.57145272 0.14291292 0.08836201 1
C C1 1 0.12266669 0.46125454 0.85038324 1
C C2 1 0.88415647 0.46153220 0.09451646 1
C C3 1 0.40820836 0.27429205 0.37872283 1
C C4 1 0.11652519 0.14596664 0.53945853 1
C C5 1 0.43542246 0.77865269 0.85552480 1
C C6 1 0.88778010 0.77574978 0.40401553 1
C C7 1 0.59492391 0.64806559 0.56431371 1
| -154.21026 |
6,325 | C-92136-1818-16 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42456000
_cell_length_b 4.84885000
_cell_length_c 4.20709000
_cell_angle_alpha 91.50843000
_cell_angle_beta 89.96053000
_cell_angle_gamma 119.99571000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 42.81611936
_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 0.43522846 0.55968980 0.53063731 1
C C1 1 0.90279275 0.52774389 0.68514265 1
C C2 1 0.84469516 0.46893433 1.03208260 1
C C3 1 0.49525455 0.61976094 0.18388180 1
C C4 1 0.49760706 0.12141539 0.09120886 1
C C5 1 0.84313652 0.96737935 0.12465747 1
| -154.293799 |
9,140 | C-13919-5282-14 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.31804000
_cell_length_b 4.83645000
_cell_length_c 3.51650000
_cell_angle_alpha 68.66072000
_cell_angle_beta 89.98233000
_cell_angle_gamma 46.65357000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.53739807
_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 0.37736625 0.41235790 0.42714333 1
C C1 1 1.00793078 -0.05127431 0.65907411 1
C C2 1 0.04429156 0.41217818 0.12301669 1
C C3 1 0.34169154 -0.05137094 0.35479292 1
C C4 1 -0.02083975 0.64433756 0.65886541 1
C C5 1 0.40657011 0.71635602 0.12326474 1
| -154.408463 |
707 | C-170384-6522-19 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48243000
_cell_length_b 3.84297000
_cell_length_c 4.49012000
_cell_angle_alpha 90.01718000
_cell_angle_beta 123.57066000
_cell_angle_gamma 90.01423000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.69057074
_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 0.63011944 0.19879439 0.82202011 1
C C1 1 0.35902130 0.19852893 1.05070502 1
C C2 1 0.62595035 0.90394236 0.31792247 1
C C3 1 0.36319039 0.49338097 0.55480266 1
C C4 1 0.62642820 0.49307945 0.31826364 1
C C5 1 0.36271255 0.90424387 0.55446150 1
| -154.153509 |
5,026 | C-72742-3701-50 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45291000
_cell_length_b 3.33279000
_cell_length_c 10.01296000
_cell_angle_alpha 113.07386000
_cell_angle_beta 90.40345000
_cell_angle_gamma 111.13084000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 69.18681855
_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 0.47388737 0.54615182 0.55613160 1
C C1 1 1.06315840 0.72385587 0.62621097 1
C C2 1 0.23067502 1.05474655 0.78091984 1
C C3 1 0.29484103 0.18062868 0.41079217 1
C C4 1 -0.06294737 0.45517671 0.12622804 1
C C5 1 0.70405455 -0.00247168 0.34139066 1
C C6 1 0.77031266 0.12602660 -0.02875408 1
C C7 1 0.87137421 0.33506939 0.85232015 1
C C8 1 0.52562475 0.63155845 0.19624435 1
C C9 1 0.12993758 0.84634771 0.89997309 1
| -154.22532 |
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