Datasets:
Unnamed: 0
int64 2
10.1k
| material_id
stringlengths 12
16
| cif
stringlengths 939
1.86k
| energy_per_atom
float64 -154.56
-154.07
|
---|---|---|---|
9,251 | C-130499-1826-36 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48053000
_cell_length_b 5.09056000
_cell_length_c 4.89497000
_cell_angle_alpha 57.97521000
_cell_angle_beta 59.51109000
_cell_angle_gamma 43.04559000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 34.99453900
_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 1.01706897 0.71072668 0.70544499 1
C C1 1 0.68025235 0.06989044 1.00318540 1
C C2 1 0.14234414 0.62471612 0.20939241 1
C C3 1 0.34433233 0.10871703 0.78081493 1
C C4 1 -0.11663885 0.55405962 0.57440517 1
C C5 1 0.00817595 0.46805771 0.07810120 1
| -154.311891 |
6,412 | C-13904-4247-31 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48986000
_cell_length_b 4.65679000
_cell_length_c 5.94592000
_cell_angle_alpha 90.03290000
_cell_angle_beta 77.93642000
_cell_angle_gamma 57.67568000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 56.44264567
_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 0.63628756 0.17653474 0.74659929 1
C C1 1 0.07535339 0.47745056 0.26783806 1
C C2 1 0.47656240 0.62130397 0.17699556 1
C C3 1 0.06673747 -0.03265767 0.30664321 1
C C4 1 0.46932917 0.11075260 0.21501637 1
C C5 1 0.76118709 0.95179661 0.94805867 1
C C6 1 0.03982870 0.87451288 0.54687266 1
C C7 1 0.90702757 0.41074852 0.73684904 1
C C8 1 0.78466636 0.63535708 0.53492922 1
C C9 1 0.50570438 0.71315951 0.93646533 1
| -154.332183 |
3,301 | C-92138-4782-35 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.44168000
_cell_length_b 4.79849000
_cell_length_c 5.95909000
_cell_angle_alpha 119.73602000
_cell_angle_beta 101.56104000
_cell_angle_gamma 75.51457000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 58.45546221
_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 0.56087068 0.98174403 0.47974027 1
C C1 1 -0.00468803 0.20581332 0.57242993 1
C C2 1 0.10601614 0.54447837 0.11818192 1
C C3 1 0.24636631 0.94304704 0.81685708 1
C C4 1 1.35930436 0.00018133 0.08565585 1
C C5 1 0.27834010 0.35580160 0.27822078 1
C C6 1 0.82177471 0.43862322 0.45647310 1
C C7 1 1.09775665 0.28398424 0.84967659 1
C C8 1 0.52976238 0.76893040 0.19162340 1
C C9 1 0.73345471 0.79690556 0.64274427 1
| -154.178157 |
4,777 | C-192672-505-73 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47518000
_cell_length_b 4.18933000
_cell_length_c 11.18377000
_cell_angle_alpha 100.54005000
_cell_angle_beta 77.38712000
_cell_angle_gamma 89.87842000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C20
_cell_volume 111.15331676
_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 0.99425098 -0.05270840 0.87298760 1
C C1 1 0.20780895 0.98257598 0.48645625 1
C C2 1 0.55903991 0.76830293 0.66196963 1
C C3 1 0.98045613 0.87377968 0.21382739 1
C C4 1 0.54531871 0.40571605 0.62029106 1
C C5 1 0.70048026 0.20680529 0.48557149 1
C C6 1 0.14597751 0.31635265 0.87666066 1
C C7 1 0.70956686 -0.05319318 1.01440936 1
C C8 1 0.55630748 0.78170833 0.80820666 1
C C9 1 0.97056021 0.28574060 0.67845460 1
C C10 1 -0.07019528 0.23869702 0.25287497 1
C C11 1 -0.20381595 0.43478246 0.39097401 1
C C12 1 0.08176142 0.93163262 0.62383187 1
C C13 1 1.13574889 0.44150227 1.01530047 1
C C14 1 0.70770196 0.42040658 0.81350039 1
C C15 1 0.47735730 0.36638362 0.19963017 1
C C16 1 1.29694166 0.66063079 0.39252762 1
C C17 1 0.14328388 0.80094160 1.06294396 1
C C18 1 0.60348283 0.30110751 0.06362084 1
C C19 1 0.43587779 0.71862349 0.25595082 1
| -154.309339 |
3,764 | C-193956-5355-22 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.39500000
_cell_length_b 4.81978000
_cell_length_c 3.65211000
_cell_angle_alpha 112.26885000
_cell_angle_beta 128.35152000
_cell_angle_gamma 77.74360000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.34806182
_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 0.35890301 0.71636072 -0.04863116 1
C C1 1 0.35903523 0.41031263 0.67934984 1
C C2 1 0.35837196 0.21649154 0.89199672 1
C C3 1 0.35956628 -0.08981820 0.73872197 1
C C4 1 0.35652350 0.41000961 0.29657729 1
C C5 1 0.36141474 0.71666373 0.33414139 1
| -154.141835 |
9,492 | C-176661-8591-28 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17840000
_cell_length_b 4.67784000
_cell_length_c 4.67703000
_cell_angle_alpha 77.42149000
_cell_angle_beta 89.78550000
_cell_angle_gamma 90.21686000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C14
_cell_volume 89.22094520
_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 0.79319063 0.75164920 0.50167715 1
C C1 1 0.92914556 0.01359753 1.23955906 1
C C2 1 0.29882896 1.00669402 0.24672037 1
C C3 1 0.43484571 -0.00660858 0.93996386 1
C C4 1 0.42363742 0.76146923 0.49182577 1
C C5 1 -0.21426580 0.28554450 0.30859291 1
C C6 1 0.36825967 0.29477952 0.77952112 1
C C7 1 0.93591250 0.47736558 0.43605272 1
C C8 1 0.78567653 0.94405452 -0.03227782 1
C C9 1 0.28790823 0.77196915 0.80058604 1
C C10 1 0.28791864 0.45300393 0.48067330 1
C C11 1 0.36841926 0.47322437 0.95859398 1
C C12 1 0.43496050 0.31287983 0.25987177 1
C C13 1 -0.06412471 0.81644950 0.77597978 1
| -154.197943 |
1,138 | C-177252-751-44 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43246000
_cell_length_b 7.19986000
_cell_length_c 6.61497000
_cell_angle_alpha 48.50971000
_cell_angle_beta 89.98176000
_cell_angle_gamma 90.01706000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 86.77982369
_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 0.40261223 0.01807284 1.04725383 1
C C1 1 -0.09739547 0.07391724 0.10248974 1
C C2 1 0.40265280 0.35139691 0.38048140 1
C C3 1 0.90267751 0.85139371 0.88048986 1
C C4 1 0.90244280 0.18441847 0.21416081 1
C C5 1 -0.09740558 0.51813482 0.54721643 1
C C6 1 0.90238827 0.74072587 -0.23076476 1
C C7 1 0.40268026 -0.09238242 0.93549619 1
C C8 1 0.40258565 0.57401109 0.60241192 1
C C9 1 0.40237900 0.68444962 0.71413438 1
C C10 1 0.40244503 0.24074398 0.26921995 1
C C11 1 -0.09735208 0.40763976 0.43548095 1
| -154.45401 |
2,373 | C-170900-9651-22 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.50566000
_cell_length_b 4.79040000
_cell_length_c 5.85223000
_cell_angle_alpha 80.64259000
_cell_angle_beta 84.75947000
_cell_angle_gamma 78.56324000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 67.80708353
_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 0.08518132 0.42152882 0.49143519 1
C C1 1 0.51293181 0.55044378 0.06567351 1
C C2 1 1.01513524 0.41468154 0.74991714 1
C C3 1 0.52406816 0.77846661 0.20318916 1
C C4 1 0.43829299 0.57697684 0.81668329 1
C C5 1 0.11408789 0.09959496 0.87850026 1
C C6 1 0.58762462 0.28583830 0.17628415 1
C C7 1 0.29095733 0.89079217 0.69808539 1
C C8 1 0.66169676 0.25930284 0.42477088 1
C C9 1 0.57257741 1.05746080 0.03991210 1
C C10 1 0.98220076 0.73641704 0.36422617 1
C C11 1 0.80345800 0.94564431 0.54456226 1
| -154.241754 |
797 | C-130544-211-29 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.51187000
_cell_length_b 4.11132000
_cell_length_c 4.19172000
_cell_angle_alpha 119.40794000
_cell_angle_beta 107.68747000
_cell_angle_gamma 89.97152000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.34653644
_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 0.88337144 -0.01253937 -0.06422459 1
C C1 1 0.69344258 0.64316186 0.54808990 1
C C2 1 0.88375561 0.31824804 0.93622004 1
C C3 1 0.07853375 0.03151198 0.32403354 1
C C4 1 0.69374621 0.27459721 0.54827215 1
C C5 1 0.07865101 0.66282007 0.32457766 1
| -154.230684 |
4,936 | C-136247-3248-26 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42598000
_cell_length_b 4.21658000
_cell_length_c 4.21834000
_cell_angle_alpha 89.81438000
_cell_angle_beta 90.09485000
_cell_angle_gamma 90.02212000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.15054012
_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 0.11835710 0.85251298 0.04028423 1
C C1 1 1.11845508 0.26260183 0.63447763 1
C C2 1 0.61829350 0.76611122 0.54451852 1
C C3 1 0.61860782 0.82417919 0.19597045 1
C C4 1 0.11855651 0.91403223 0.69252010 1
C C5 1 0.61841519 0.41828915 0.60603087 1
| -154.314241 |
5,113 | C-76016-983-23 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48323000
_cell_length_b 5.01052000
_cell_length_c 4.05185000
_cell_angle_alpha 113.84982000
_cell_angle_beta 101.04279000
_cell_angle_gamma 85.59381000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 45.25552491
_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 0.65287413 0.17231346 1.02348198 1
C C1 1 0.84135427 0.69688931 0.20675196 1
C C2 1 0.34146157 0.88861297 0.30232728 1
C C3 1 0.20614060 0.17242783 0.25442291 1
C C4 1 0.02317843 0.69666059 0.59591900 1
C C5 1 0.52337639 0.88825382 0.69153013 1
C C6 1 0.15214374 0.41290596 0.64353932 1
C C7 1 0.70552068 0.41309976 0.87472784 1
| -154.069533 |
8,674 | C-170888-2365-32 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.49384000
_cell_length_b 6.33553000
_cell_length_c 4.21185000
_cell_angle_alpha 49.57982000
_cell_angle_beta 106.80393000
_cell_angle_gamma 92.38066000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 47.51722070
_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 0.26492476 0.37765370 -0.10238934 1
C C1 1 0.46680058 0.34972112 0.28721479 1
C C2 1 0.09679529 0.63260396 0.42676769 1
C C3 1 0.45547303 0.62873460 0.19055833 1
C C4 1 0.10210604 0.16327286 0.58257971 1
C C5 1 1.14259414 -0.11235612 0.36597416 1
C C6 1 0.21064563 0.88372132 0.71305188 1
C C7 1 0.21196503 0.13086785 0.97355498 1
| -154.112675 |
776 | C-141037-8469-46 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48146000
_cell_length_b 3.68878000
_cell_length_c 4.83759000
_cell_angle_alpha 111.45597000
_cell_angle_beta 104.85401000
_cell_angle_gamma 109.66537000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 34.98263957
_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 0.54426967 0.58392061 -0.04551283 1
C C1 1 1.21388278 0.28760396 0.58967780 1
C C2 1 0.22925589 0.52670183 0.38291244 1
C C3 1 0.25358016 -0.12859349 0.08531528 1
C C4 1 0.50542073 1.00005146 0.45902031 1
C C5 1 0.52817407 0.34495373 0.16107770 1
| -154.309183 |
9,407 | C-157689-1881-41 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.11693000
_cell_length_b 3.64860000
_cell_length_c 4.81011000
_cell_angle_alpha 112.15257000
_cell_angle_beta 80.92832000
_cell_angle_gamma 119.47547000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 44.08059748
_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 0.11421540 0.13809637 0.99097078 1
C C1 1 1.11143792 0.98449638 0.68480813 1
C C2 1 0.11168754 0.57708035 0.49037524 1
C C3 1 0.11128873 -0.07596283 0.18466237 1
C C4 1 0.11436459 0.19855558 0.49111654 1
C C5 1 1.11396578 0.54551239 0.18540367 1
| -154.121323 |
8,451 | C-72730-1850-7 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42797000
_cell_length_b 3.73386000
_cell_length_c 4.81223000
_cell_angle_alpha 96.60006000
_cell_angle_beta 103.00715000
_cell_angle_gamma 87.80120000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 42.22164306
_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 -0.16679949 0.19748271 0.96848991 1
C C1 1 0.61225275 0.64270755 0.52475659 1
C C2 1 0.49986617 0.86411551 0.30181068 1
C C3 1 0.27892165 0.30940177 0.85810626 1
C C4 1 0.94559006 -0.02395254 0.19142323 1
C C5 1 0.16653887 0.53080319 0.63515903 1
| -154.42057 |
156 | C-41262-9862-31 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.67304000
_cell_length_b 4.83440000
_cell_length_c 4.87821000
_cell_angle_alpha 112.53999000
_cell_angle_beta 98.61853000
_cell_angle_gamma 112.08562000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 69.62372542
_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 0.18072049 0.31998879 0.01901675 1
C C1 1 0.83962607 1.00855925 0.36834599 1
C C2 1 1.14311238 0.34730364 0.52604264 1
C C3 1 0.62274136 0.85513097 0.52500986 1
C C4 1 0.31822407 0.51622492 0.36698641 1
C C5 1 0.10439814 0.78801861 0.94425118 1
C C6 1 0.28205759 0.54565798 0.87426150 1
C C7 1 0.73852007 0.81404976 0.01679910 1
C C8 1 0.72390126 0.05172457 0.87694868 1
C C9 1 0.35580527 0.07579562 0.94647670 1
| -154.147016 |
774 | C-76050-9799-65 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47199000
_cell_length_b 4.15251000
_cell_length_c 5.79723000
_cell_angle_alpha 69.34630000
_cell_angle_beta 64.87265000
_cell_angle_gamma 90.01300000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 49.61759872
_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 0.22825086 0.64699967 0.65526818 1
C C1 1 0.67380098 0.43867165 0.71019758 1
C C2 1 0.17384708 0.43850681 0.20996870 1
C C3 1 0.84661767 0.19713386 0.53778559 1
C C4 1 0.72832608 0.64671159 1.15496727 1
C C5 1 0.79101223 0.98834501 0.09290385 1
C C6 1 0.29149592 0.98873015 0.59265382 1
C C7 1 0.34620018 0.19670605 0.03799280 1
| -154.172156 |
8,328 | C-130538-6665-48 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.44414000
_cell_length_b 6.06030000
_cell_length_c 7.21977000
_cell_angle_alpha 99.10146000
_cell_angle_beta 99.73600000
_cell_angle_gamma 66.12052000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C14
_cell_volume 95.89936901
_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 0.33838512 0.85709877 0.16998172 1
C C1 1 0.14873352 0.29525297 0.67886855 1
C C2 1 0.84186816 0.24387039 0.95200616 1
C C3 1 0.69324913 0.78021114 0.73473345 1
C C4 1 0.43503675 0.20973416 0.06839786 1
C C5 1 -0.03115874 0.54546457 0.81685280 1
C C6 1 0.40773206 0.39792759 0.40098439 1
C C7 1 0.56140352 0.51159374 0.93307287 1
C C8 1 0.59259948 0.58927355 0.14611897 1
C C9 1 0.25394033 0.45779219 0.20638431 1
C C10 1 0.71074387 -0.02583692 0.15008633 1
C C11 1 0.06520767 0.89647250 0.71393771 1
C C12 1 -0.00699958 0.35415958 0.48418196 1
C C13 1 -0.18983778 0.16430416 0.73913391 1
| -154.275912 |
276 | C-47644-8979-61 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42980000
_cell_length_b 5.36077000
_cell_length_c 7.45187000
_cell_angle_alpha 84.83628000
_cell_angle_beta 70.92882000
_cell_angle_gamma 89.92150000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 91.32464801
_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 0.88363235 0.28110706 0.59084580 1
C C1 1 0.21093395 0.58034653 0.76333496 1
C C2 1 0.40753032 0.54700948 0.06233863 1
C C3 1 0.38761073 0.27556407 0.07776941 1
C C4 1 0.88007909 0.87889832 0.08972441 1
C C5 1 0.27751797 0.77280355 0.19460388 1
C C6 1 0.78051988 0.49499067 0.69424803 1
C C7 1 0.42441235 0.16617375 0.55063307 1
C C8 1 0.09085909 0.85802939 0.38665949 1
C C9 1 0.52548016 0.94807313 0.45244570 1
C C10 1 -0.10442600 0.15142874 0.06978590 1
C C11 1 0.01263641 0.65485341 0.95809762 1
| -154.074333 |
3,973 | C-41262-9862-12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.49028000
_cell_length_b 3.59355000
_cell_length_c 4.35454000
_cell_angle_alpha 84.29282000
_cell_angle_beta 73.40105000
_cell_angle_gamma 69.70179000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.02552446
_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 0.52085800 0.21190059 0.93295444 1
C C1 1 0.80703185 0.84248548 0.72730293 1
C C2 1 0.62495027 0.58331102 0.35107459 1
C C3 1 -0.00529257 0.84310728 0.35137413 1
C C4 1 0.91365790 0.21240454 0.14527793 1
C C5 1 0.43802485 0.58260800 0.72697958 1
| -154.198431 |
3,309 | C-130532-5775-40 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.51161000
_cell_length_b 4.11307000
_cell_length_c 4.19018000
_cell_angle_alpha 119.39622000
_cell_angle_beta 107.61574000
_cell_angle_gamma 89.99932000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.36490942
_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 0.60501894 0.73126181 0.82055281 1
C C1 1 0.41216723 0.38684919 0.43234869 1
C C2 1 0.21863125 0.34318025 0.04438963 1
C C3 1 0.41230394 0.05682131 0.43266800 1
C C4 1 0.21877726 0.71259788 1.04460296 1
C C5 1 0.60502138 0.10043147 0.82064872 1
| -154.230657 |
7,596 | C-176689-6597-36 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.63337000
_cell_length_b 3.27351000
_cell_length_c 3.27022000
_cell_angle_alpha 80.81783000
_cell_angle_beta 75.45314000
_cell_angle_gamma 75.45300000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 36.24798648
_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 0.93258729 0.15582344 0.75352579 1
C C1 1 0.93272446 0.47247014 0.43617498 1
C C2 1 0.31410658 0.52771653 0.16843057 1
C C3 1 0.55120517 0.10057706 1.02127020 1
C C4 1 0.55109854 0.73898052 0.38209415 1
C C5 1 0.31421322 0.88931307 0.80760661 1
| -154.202455 |
2,363 | C-113078-2193-52 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45451000
_cell_length_b 4.38792000
_cell_length_c 5.17379000
_cell_angle_alpha 52.14461000
_cell_angle_beta 89.57146000
_cell_angle_gamma 90.36451000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 43.99108543
_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 0.47821987 0.08686824 0.02109644 1
C C1 1 0.13420491 0.00971924 0.62852870 1
C C2 1 0.63069642 0.39509552 0.07849970 1
C C3 1 0.80647425 0.59245680 0.53168486 1
C C4 1 0.65735801 0.76119553 0.71313138 1
C C5 1 0.16172569 0.37582342 0.26345269 1
C C6 1 -0.01777937 0.17740432 0.81095523 1
C C7 1 0.31038512 0.68327433 0.32142789 1
| -154.087979 |
1,908 | C-152605-7685-1 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43889000
_cell_length_b 4.22919000
_cell_length_c 6.52569000
_cell_angle_alpha 90.13684000
_cell_angle_beta 100.68330000
_cell_angle_gamma 90.00136000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 66.14254110
_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 0.90222510 0.22504225 0.48741675 1
C C1 1 0.57455918 0.26720125 0.82278752 1
C C2 1 0.23713271 0.37911711 0.14612965 1
C C3 1 -0.10994271 0.87419979 0.47399507 1
C C4 1 0.35684713 0.37809938 0.39412979 1
C C5 1 1.02365681 0.26753779 0.71851834 1
C C6 1 0.38431740 0.71732841 0.46014381 1
C C7 1 0.70249086 0.87537851 1.06967905 1
C C8 1 0.20696560 0.71834289 0.08112104 1
C C9 1 0.69207801 0.22555293 1.05300398 1
| -154.255816 |
977 | C-142789-7601-3 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.50785000
_cell_length_b 3.41812000
_cell_length_c 9.62215000
_cell_angle_alpha 84.73247000
_cell_angle_beta 97.52798000
_cell_angle_gamma 68.46338000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 75.18201078
_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 -0.03867874 0.33403379 0.34475501 1
C C1 1 0.98891218 0.54215000 0.60891333 1
C C2 1 0.65587142 0.54162692 0.94223582 1
C C3 1 0.52064746 0.66149588 0.78729889 1
C C4 1 0.32251608 0.54187437 0.27557418 1
C C5 1 0.54819177 0.86937115 0.05138234 1
C C6 1 1.29475697 0.33361917 0.01138890 1
C C7 1 -0.11880716 0.86995398 0.71808935 1
C C8 1 0.85410052 0.66147524 0.45395616 1
C C9 1 -0.37224407 0.33423364 0.67808463 1
C C10 1 0.18760851 0.66101292 0.12061614 1
C C11 1 0.21473089 0.86979183 0.38472195 1
| -154.125035 |
5,535 | C-177264-2024-14 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47126000
_cell_length_b 5.31271000
_cell_length_c 4.80980000
_cell_angle_alpha 111.27787000
_cell_angle_beta 120.76299000
_cell_angle_gamma 89.66479000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 49.27297022
_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 0.01746276 0.92102745 0.83938254 1
C C1 1 0.58820944 0.54233068 0.90938731 1
C C2 1 1.08842092 0.04324393 0.41030329 1
C C3 1 0.86450534 0.47399737 0.18620200 1
C C4 1 0.43571089 0.09623186 0.25770985 1
C C5 1 0.51776826 0.42129097 0.33912821 1
C C6 1 0.93606584 0.59633990 0.75748528 1
C C7 1 0.36482445 0.97487633 0.68718923 1
| -154.175844 |
3,463 | C-9592-5537-24 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.39360000
_cell_length_b 3.40154000
_cell_length_c 4.11528000
_cell_angle_alpha 78.54631000
_cell_angle_beta 101.45376000
_cell_angle_gamma 86.12945000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 45.34772403
_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 -0.12342705 0.11810136 0.69483105 1
C C1 1 0.54945731 -0.07426961 0.14012894 1
C C2 1 0.13743113 0.33855025 0.48156147 1
C C3 1 0.90690034 0.56987060 0.14340713 1
C C4 1 0.68652824 0.30862785 0.93057186 1
C C5 1 0.35825140 0.59776245 0.69561494 1
C C6 1 0.49393858 0.98077987 0.48494394 1
C C7 1 0.16680686 0.79052083 0.92984247 1
| -154.32579 |
1,024 | C-104334-7299-44 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55084000
_cell_length_b 3.65341000
_cell_length_c 8.99029000
_cell_angle_alpha 74.89331000
_cell_angle_beta 71.89721000
_cell_angle_gamma 97.70929000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C18
_cell_volume 133.34229324
_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 0.69715622 0.45883803 0.10662051 1
C C1 1 0.36400768 0.45861071 1.10730885 1
C C2 1 0.46576170 0.08916152 0.74856577 1
C C3 1 0.30547962 0.87594567 0.55320593 1
C C4 1 0.25197055 0.34458555 -0.01040111 1
C C5 1 0.13475778 0.56655750 0.22608524 1
C C6 1 0.25491871 0.66768747 0.34067213 1
C C7 1 0.58686636 0.79794469 0.47357166 1
C C8 1 0.57070043 0.66611871 0.34071077 1
C C9 1 0.81354625 0.86316053 0.53653321 1
C C10 1 0.94649243 0.08942864 0.74886934 1
C C11 1 0.48481859 0.23164164 0.87868044 1
C C12 1 0.74511629 1.00460949 0.67082489 1
C C13 1 0.10517327 0.79617683 0.47381355 1
C C14 1 0.92506527 0.34443707 -0.01018283 1
C C15 1 0.80108973 0.23037883 0.87859238 1
C C16 1 0.23756911 1.02029962 0.68672008 1
C C17 1 0.80756412 0.56647390 0.22629237 1
| -154.226244 |
7,053 | C-92124-4005-36 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48102000
_cell_length_b 3.69022000
_cell_length_c 4.84442000
_cell_angle_alpha 57.39669000
_cell_angle_beta 75.08440000
_cell_angle_gamma 70.28780000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.01402748
_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 0.99287221 0.16938553 0.59180199 1
C C1 1 0.21640632 0.93006948 0.38508743 1
C C2 1 0.67365445 0.51359079 -0.11114006 1
C C3 1 0.79491836 0.64246743 0.51597110 1
C C4 1 0.25190759 0.22579397 1.01992680 1
C C5 1 0.47309007 -0.01320871 0.81347274 1
| -154.311605 |
8,881 | C-176661-8591-46 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48158000
_cell_length_b 3.68816000
_cell_length_c 4.21960000
_cell_angle_alpha 74.95060000
_cell_angle_beta 89.90189000
_cell_angle_gamma 70.34620000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 34.96643919
_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 0.58046399 0.96052700 0.67035304 1
C C1 1 0.32167891 0.47363038 0.09910335 1
C C2 1 0.10105063 0.91909000 0.89251246 1
C C3 1 -0.21967324 0.56307086 0.59461386 1
C C4 1 0.90026049 0.31626849 -0.03118258 1
C C5 1 0.35871702 0.40631797 0.46404628 1
| -154.309673 |
5,577 | C-72701-1899-2 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.94928000
_cell_length_b 4.83750000
_cell_length_c 5.76354000
_cell_angle_alpha 66.20084000
_cell_angle_beta 100.36573000
_cell_angle_gamma 88.36475000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 73.54019299
_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 0.57842633 0.51213477 0.40732071 1
C C1 1 0.57815889 1.02996390 0.40775161 1
C C2 1 0.09773855 0.75452786 0.92143511 1
C C3 1 1.09690548 0.27291573 0.92171017 1
C C4 1 0.69234028 0.71525011 0.51908603 1
C C5 1 0.34197569 0.24331578 0.16386971 1
C C6 1 0.95315292 0.58872613 0.77313667 1
C C7 1 0.34119977 0.54121078 0.16383642 1
C C8 1 0.72085129 0.19606392 0.55636265 1
C C9 1 0.98150579 1.06936413 0.81040263 1
| -154.252398 |
7,859 | C-176679-1286-38 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48762000
_cell_length_b 2.48761000
_cell_length_c 6.57671000
_cell_angle_alpha 67.74614000
_cell_angle_beta 79.08109000
_cell_angle_gamma 59.98402000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 32.61513352
_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 0.46708030 0.10725876 0.67448971 1
C C1 1 0.13377176 0.85703362 0.59132662 1
C C2 1 0.80018282 0.10664325 0.00837469 1
C C3 1 0.46674999 0.85686302 -0.07520888 1
C C4 1 -0.19927706 0.85621419 0.25853033 1
C C5 1 1.13411407 0.10673965 0.34137762 1
| -154.542767 |
2,612 | C-102915-7408-31 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43087000
_cell_length_b 4.07727000
_cell_length_c 6.79703000
_cell_angle_alpha 108.95263000
_cell_angle_beta 115.18719000
_cell_angle_gamma 86.84643000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 57.38427488
_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 0.78863023 0.22551465 0.16954705 1
C C1 1 0.37096980 0.39307742 0.25201049 1
C C2 1 0.53869831 0.72548263 0.41959815 1
C C3 1 0.28863037 0.22552845 0.66955432 1
C C4 1 0.62082166 0.89318283 1.00191881 1
C C5 1 0.12097873 -0.10694214 0.50202528 1
C C6 1 0.87087893 0.39314297 0.75194982 1
C C7 1 0.03856247 0.72557199 0.91947359 1
| -154.46037 |
8,770 | C-76008-2415-39 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46312000
_cell_length_b 4.98771000
_cell_length_c 6.69667000
_cell_angle_alpha 63.38295000
_cell_angle_beta 100.60575000
_cell_angle_gamma 90.01410000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 71.97822352
_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 0.02824500 0.49754651 1.05410030 1
C C1 1 0.79252910 0.33325730 0.58996074 1
C C2 1 0.54325481 0.30605213 1.08618810 1
C C3 1 0.11549445 0.62722283 0.22857425 1
C C4 1 0.90574759 0.77411958 0.81255089 1
C C5 1 0.34260108 0.80047129 0.68534324 1
C C6 1 0.47684661 0.10383101 -0.04233451 1
C C7 1 0.91153350 0.10817505 0.82723777 1
C C8 1 0.65878325 1.00691573 0.32115281 1
C C9 1 0.59423718 0.81911947 0.18627376 1
C C10 1 0.23541546 0.40850730 0.47623295 1
C C11 1 0.22603676 0.95067618 0.45649700 1
| -154.24742 |
9,096 | C-90796-891-29 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67808000
_cell_length_b 3.78465000
_cell_length_c 4.29654000
_cell_angle_alpha 89.15994000
_cell_angle_beta 124.47009000
_cell_angle_gamma 107.39485000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 58.67952891
_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 0.81820730 0.42412962 0.82661591 1
C C1 1 0.31271126 0.39857520 0.79747989 1
C C2 1 0.63010809 0.95415530 0.35163111 1
C C3 1 0.31314477 -0.04831183 0.34532746 1
C C4 1 0.62931336 0.70845501 0.10950123 1
C C5 1 -0.05338127 0.26432790 0.66344398 1
C C6 1 0.44112171 0.23928728 0.63400049 1
C C7 1 0.94628498 0.71123422 0.11563493 1
| -154.200935 |
1,426 | C-96663-8819-13 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43911000
_cell_length_b 4.22873000
_cell_length_c 6.52398000
_cell_angle_alpha 89.76256000
_cell_angle_beta 79.23673000
_cell_angle_gamma 90.00714000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 66.10610632
_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 0.55893839 0.81465623 0.42468030 1
C C1 1 0.37001429 0.81412757 0.83026440 1
C C2 1 0.05356641 0.65726197 0.43759507 1
C C3 1 0.69246088 1.20914817 0.18001211 1
C C4 1 0.87461232 0.65669943 0.81855549 1
C C5 1 0.02577512 0.31815265 0.50462884 1
C C6 1 1.24358957 0.20827779 0.07624658 1
C C7 1 1.36018365 0.16449387 0.84585087 1
C C8 1 0.57137050 0.16553264 0.41127040 1
C C9 1 0.90573767 0.31810697 0.75240374 1
| -154.254901 |
1,464 | C-96672-9795-27 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48312000
_cell_length_b 3.63064000
_cell_length_c 7.32306000
_cell_angle_alpha 119.73560000
_cell_angle_beta 90.00217000
_cell_angle_gamma 89.99920000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 57.32644926
_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 1.31601881 0.22227665 0.42734609 1
C C1 1 0.31620638 -0.08769405 0.85644225 1
C C2 1 0.81643169 0.23147119 0.67565623 1
C C3 1 0.81656819 0.53996403 0.24555852 1
C C4 1 0.81628508 0.15118624 0.85638086 1
C C5 1 0.31644080 -0.14903743 0.05100106 1
C C6 1 0.81652961 0.60106090 0.05076808 1
C C7 1 0.31648281 0.30074839 0.24562904 1
C C8 1 0.31636388 0.47116909 0.67547509 1
C C9 1 0.81600444 0.98219329 0.42720908 1
| -154.297055 |
2,694 | C-9620-6892-54 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.97913000
_cell_length_b 4.30411000
_cell_length_c 4.84998000
_cell_angle_alpha 84.72388000
_cell_angle_beta 82.11366000
_cell_angle_gamma 67.72619000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 56.95009472
_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 -0.03346921 0.89106805 0.18119230 1
C C1 1 -0.03351914 0.89111166 0.68119429 1
C C2 1 0.80087814 1.05843123 0.93084283 1
C C3 1 0.30034783 0.55834022 0.18089994 1
C C4 1 0.80092151 0.05842970 0.43084662 1
C C5 1 0.46658944 0.39114941 0.43117503 1
C C6 1 0.46651463 0.39113067 -0.06882509 1
C C7 1 0.30036509 0.55833126 0.68089287 1
| -154.427201 |
7,011 | C-176685-9184-37 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.64211000
_cell_length_b 3.42975000
_cell_length_c 4.83023000
_cell_angle_alpha 122.66702000
_cell_angle_beta 67.64276000
_cell_angle_gamma 119.87714000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.52543017
_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 0.84921735 0.78794674 0.41328311 1
C C1 1 0.06388854 0.79101878 0.60444975 1
C C2 1 0.12022403 0.78955785 0.10635909 1
C C3 1 0.46515835 0.78829436 0.41428018 1
C C4 1 0.90539763 0.78646740 0.91533298 1
C C5 1 0.50391530 -0.21145083 0.10532448 1
| -154.120246 |
3,289 | C-73631-2702-49 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.08656000
_cell_length_b 3.99484000
_cell_length_c 5.58715000
_cell_angle_alpha 82.23913000
_cell_angle_beta 119.85025000
_cell_angle_gamma 108.51357000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 56.63704826
_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 0.21826036 0.81225444 0.05080529 1
C C1 1 0.55353832 0.14317803 0.05047994 1
C C2 1 0.71599869 0.81263833 0.55039130 1
C C3 1 0.30252110 0.64329926 0.30044653 1
C C4 1 0.05108856 0.14356170 0.55010658 1
C C5 1 0.96755443 0.31247957 0.30070866 1
C C6 1 0.46750481 0.31228959 0.80028820 1
C C7 1 0.80297264 0.64316457 0.80017580 1
| -154.436519 |
3,172 | C-96682-5217-47 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.66152000
_cell_length_b 4.20260000
_cell_length_c 4.19798000
_cell_angle_alpha 119.97028000
_cell_angle_beta 128.05131000
_cell_angle_gamma 77.81593000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.62007579
_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 0.87642591 0.94850359 0.37901821 1
C C1 1 0.87650932 0.94860529 0.71226102 1
C C2 1 0.87649919 0.61520394 0.71241442 1
C C3 1 0.87655529 0.61524347 1.04566373 1
C C4 1 0.87657645 0.28185780 0.04578496 1
C C5 1 -0.12343617 0.28190731 0.37902096 1
| -154.426052 |
8,983 | C-53820-5674-34 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48481000
_cell_length_b 4.17460000
_cell_length_c 6.17730000
_cell_angle_alpha 90.00153000
_cell_angle_beta 113.90048000
_cell_angle_gamma 90.02744000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 58.58304229
_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 0.36760491 0.42038617 0.00421938 1
C C1 1 0.99887373 0.92489925 0.13433945 1
C C2 1 0.87510880 0.54996554 0.50739682 1
C C3 1 -0.00117348 0.55175180 0.13448336 1
C C4 1 0.13478508 0.90062238 0.77167262 1
C C5 1 0.25376762 0.42152924 0.38703553 1
C C6 1 0.25402147 1.05469130 0.38709069 1
C C7 1 0.36744519 1.05598958 1.00398586 1
C C8 1 0.87533459 0.92536438 0.50750288 1
C C9 1 0.13441899 0.57372355 0.77159231 1
| -154.193535 |
6,199 | C-157717-1262-39 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45217000
_cell_length_b 3.33250000
_cell_length_c 9.40976000
_cell_angle_alpha 84.21950000
_cell_angle_beta 90.02416000
_cell_angle_gamma 68.20707000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 70.97703715
_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 0.69993234 0.39822751 0.51914710 1
C C1 1 0.26962565 0.25804683 0.15136095 1
C C2 1 0.18997613 0.41916403 0.59058301 1
C C3 1 0.71936631 0.35261274 0.37043618 1
C C4 1 0.38258021 1.02920019 0.85795303 1
C C5 1 0.17878823 0.44299674 0.74364729 1
C C6 1 0.23453631 0.32235426 0.29881695 1
C C7 1 0.78837047 0.22077837 0.08083238 1
C C8 1 0.60092242 0.59697786 0.81400217 1
C C9 1 0.80435744 0.18425607 0.92830814 1
| -154.252138 |
6,095 | C-176654-3153-49 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.44808000
_cell_length_b 5.85555000
_cell_length_c 5.58182000
_cell_angle_alpha 59.76776000
_cell_angle_beta 77.30729000
_cell_angle_gamma 65.25587000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 62.78054799
_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 -0.16492569 0.67288595 0.40396470 1
C C1 1 0.99244764 0.23897247 0.95732259 1
C C2 1 0.27923904 -0.05092921 0.96335238 1
C C3 1 0.88762095 0.90988130 0.82456273 1
C C4 1 0.80153324 0.55447531 0.70769680 1
C C5 1 0.33195732 1.18655079 0.38364084 1
C C6 1 -0.16276940 0.11259339 0.52322131 1
C C7 1 1.17450632 0.62033656 0.82995958 1
C C8 1 0.36560783 0.30446362 0.08011516 1
C C9 1 0.32961754 0.74665332 0.26471171 1
| -154.18036 |
444 | C-9646-232-63 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48462000
_cell_length_b 4.67780000
_cell_length_c 4.08675000
_cell_angle_alpha 96.68474000
_cell_angle_beta 89.99540000
_cell_angle_gamma 105.44199000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 45.44884141
_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 0.95462696 0.31320961 0.17978933 1
C C1 1 0.89581376 1.19685370 0.82426397 1
C C2 1 0.72443822 0.85602522 0.89253576 1
C C3 1 0.11351364 0.62768258 0.36149619 1
C C4 1 0.38194913 0.16900744 0.29862719 1
C C5 1 0.44016504 0.28321786 0.65454386 1
C C6 1 0.61224341 0.62491724 0.58620233 1
C C7 1 0.22371475 0.85445124 0.11907298 1
| -154.367814 |
1,738 | C-152587-3980-5 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.27774000
_cell_length_b 3.27937000
_cell_length_c 5.56821000
_cell_angle_alpha 89.67002000
_cell_angle_beta 89.66048000
_cell_angle_gamma 81.14487000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 59.13711060
_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 0.93800840 0.75941582 0.68796444 1
C C1 1 0.90931639 0.72894424 0.21946963 1
C C2 1 0.66445872 0.48615636 0.83076775 1
C C3 1 0.29790836 0.39882771 0.68770205 1
C C4 1 0.44764700 1.22197514 0.45406986 1
C C5 1 0.18034814 0.00297649 0.07709044 1
C C6 1 0.02626404 0.12584504 0.83082615 1
C C7 1 0.27118054 0.36846050 0.21941047 1
C C8 1 0.76436451 -0.09419608 0.45407461 1
C C9 1 0.54148449 0.64255767 0.07671688 1
| -154.260373 |
4,238 | C-177280-5724-23 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45885000
_cell_length_b 5.77600000
_cell_length_c 7.55007000
_cell_angle_alpha 60.07500000
_cell_angle_beta 81.91673000
_cell_angle_gamma 87.22127000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 91.98005120
_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 0.44593431 -0.06552987 0.62838081 1
C C1 1 0.51669965 0.36873193 0.44617516 1
C C2 1 0.54323841 0.15769989 0.39283401 1
C C3 1 0.96768910 0.33046886 0.57156947 1
C C4 1 0.58268692 0.64148874 0.27881649 1
C C5 1 0.09432735 0.20876244 0.26139802 1
C C6 1 0.21769733 0.50038475 0.06541702 1
C C7 1 0.60029778 0.13218188 1.01008179 1
C C8 1 0.97883563 0.60353715 0.56822326 1
C C9 1 0.42645954 0.43559895 0.89669660 1
C C10 1 0.69604330 0.65827879 0.07320797 1
C C11 1 0.07918236 0.04973163 0.15944855 1
C C12 1 0.45110910 0.64366400 0.67052503 1
C C13 1 0.90108029 1.02292128 0.70874032 1
C C14 1 0.73155361 -0.05258326 0.92293674 1
C C15 1 1.05017684 0.75963124 0.31764407 1
| -154.082884 |
2,200 | C-90811-1769-2 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.30757000
_cell_length_b 4.27802000
_cell_length_c 7.10948000
_cell_angle_alpha 54.14623000
_cell_angle_beta 61.20890000
_cell_angle_gamma 73.85797000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 71.45564493
_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 0.76836260 0.32650931 0.52105961 1
C C1 1 0.69427666 0.32817608 0.96301022 1
C C2 1 0.39364501 0.65748760 0.50406494 1
C C3 1 0.21226527 0.52421657 0.39712409 1
C C4 1 0.35003242 0.64869281 0.88389397 1
C C5 1 0.71384918 0.06513526 0.25053723 1
C C6 1 0.63871244 0.99057134 -0.03136608 1
C C7 1 0.68278040 0.34205455 0.31954986 1
C C8 1 0.96152582 0.69398905 0.08517071 1
C C9 1 0.14968907 0.85317081 0.16713376 1
C C10 1 0.71012379 -0.04716476 0.75457819 1
C C11 1 0.10341006 0.64753468 0.75056548 1
| -154.116507 |
2,014 | C-13893-8599-30 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.62367000
_cell_length_b 2.83337000
_cell_length_c 4.81797000
_cell_angle_alpha 84.90278000
_cell_angle_beta 112.08675000
_cell_angle_gamma 97.55562000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 45.39714243
_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 0.70616898 0.16271035 0.39466336 1
C C1 1 0.32514674 0.16218454 0.39470465 1
C C2 1 0.76537134 1.16218870 0.89438885 1
C C3 1 0.36032797 0.16254647 0.70300539 1
C C4 1 0.97897948 0.16166016 0.70290230 1
C C5 1 0.92007899 0.16231678 0.20338975 1
| -154.146651 |
7,031 | C-150699-6622-10 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45637000
_cell_length_b 7.11258000
_cell_length_c 7.73614000
_cell_angle_alpha 65.77301000
_cell_angle_beta 99.27453000
_cell_angle_gamma 83.55453000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C20
_cell_volume 119.23043491
_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 0.48984471 0.87320682 0.17912403 1
C C1 1 0.55882100 0.07263489 0.77523825 1
C C2 1 0.82287151 0.52410716 0.75593073 1
C C3 1 0.12073010 0.75075423 0.48964153 1
C C4 1 0.12563501 0.54038548 0.28400342 1
C C5 1 -0.18700716 0.42013774 0.61135209 1
C C6 1 -0.02338188 0.18035763 0.70370825 1
C C7 1 0.44758535 0.49597892 0.03229380 1
C C8 1 0.94682902 0.19428423 0.04268702 1
C C9 1 0.92779650 0.41537869 -0.02673281 1
C C10 1 0.29686767 0.72965486 0.87812922 1
C C11 1 0.82315121 0.19914490 0.35637287 1
C C12 1 0.98373590 0.77550955 0.13816195 1
C C13 1 0.25400370 0.66397489 0.70770074 1
C C14 1 0.52689300 0.86971291 0.38869915 1
C C15 1 0.63990524 0.43838230 0.24819064 1
C C16 1 0.77677902 0.83406036 0.90932699 1
C C17 1 0.47113314 0.09541526 0.05755662 1
C C18 1 0.37766227 0.09423172 0.36929901 1
C C19 1 0.21210718 0.52618596 0.48945979 1
| -154.181727 |
4,402 | C-34643-7107-42 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48756000
_cell_length_b 4.76294000
_cell_length_c 5.31212000
_cell_angle_alpha 63.09856000
_cell_angle_beta 62.09592000
_cell_angle_gamma 58.48080000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 45.57538367
_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 0.86032976 -0.10136013 0.59929310 1
C C1 1 0.51629821 0.44015494 0.90205340 1
C C2 1 0.74711252 0.24708958 0.36388090 1
C C3 1 1.10325591 0.23886087 1.01654210 1
C C4 1 0.01696657 0.47239344 0.36887149 1
C C5 1 0.09237056 0.70510349 0.06097827 1
C C6 1 0.50547192 0.90624578 0.94663655 1
C C7 1 0.59070555 0.67357934 0.59410679 1
| -154.362246 |
6,351 | C-157691-3994-32 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45424000
_cell_length_b 4.47124000
_cell_length_c 7.05104000
_cell_angle_alpha 87.39195000
_cell_angle_beta 80.93604000
_cell_angle_gamma 75.78664000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 74.06750542
_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 0.98337186 0.30948339 0.86559936 1
C C1 1 0.54520565 0.28910700 0.74916087 1
C C2 1 0.78826528 0.63897064 0.93636024 1
C C3 1 0.02985796 0.57714793 0.51222940 1
C C4 1 0.55121638 0.45463759 0.58289186 1
C C5 1 0.20983682 0.77643265 0.96872984 1
C C6 1 0.44709577 0.95662542 0.32636070 1
C C7 1 0.96699805 0.83586494 0.39872921 1
C C8 1 1.01320774 0.10413621 0.04341055 1
C C9 1 0.45309878 0.12129833 0.15968408 1
| -154.107372 |
3,171 | C-80191-3962-6 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.44032000
_cell_length_b 4.83720000
_cell_length_c 4.25193000
_cell_angle_alpha 90.05547000
_cell_angle_beta 90.06837000
_cell_angle_gamma 134.86614000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 50.15041622
_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 0.99646392 0.80029302 0.61522201 1
C C1 1 0.68414113 0.86684694 0.78293426 1
C C2 1 -0.16633952 0.95413058 0.11867380 1
C C3 1 0.83320334 0.20450250 0.28000536 1
C C4 1 0.84931633 0.46181516 0.11846688 1
C C5 1 0.68382356 0.14378619 0.61510296 1
C C6 1 0.84873615 0.71214668 0.27952403 1
C C7 1 -0.00258241 0.52348963 0.78307628 1
| -154.12251 |
5,933 | C-189709-289-43 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.44094000
_cell_length_b 2.54908000
_cell_length_c 7.71005000
_cell_angle_alpha 118.02238000
_cell_angle_beta 73.25978000
_cell_angle_gamma 87.14599000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 39.56994625
_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 0.46895612 0.48696892 0.43582247 1
C C1 1 0.64291336 0.98901340 0.76531276 1
C C2 1 0.03760815 0.15316610 0.87332408 1
C C3 1 0.69995354 0.14577241 0.20646152 1
C C4 1 0.86380891 0.65141468 0.54371293 1
C C5 1 0.80615201 0.49403829 0.10283453 1
| -154.074973 |
1,489 | C-170898-6159-52 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.09071000
_cell_length_b 4.85615000
_cell_length_c 4.74049000
_cell_angle_alpha 105.47607000
_cell_angle_beta 106.75225000
_cell_angle_gamma 112.10975000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 57.19312283
_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 -0.14185240 0.04670105 0.53428915 1
C C1 1 0.35957016 0.04693683 0.03419769 1
C C2 1 0.85815848 0.54671177 0.53427968 1
C C3 1 0.69061045 0.71303501 0.36821486 1
C C4 1 0.69057748 0.21303335 0.36821016 1
C C5 1 0.18871065 0.21270336 0.86837308 1
C C6 1 1.18872852 0.71271656 0.86836610 1
C C7 1 0.35960426 0.54694098 0.03420238 1
| -154.446448 |
1,859 | C-57133-9728-38 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43888000
_cell_length_b 4.83125000
_cell_length_c 8.76224000
_cell_angle_alpha 85.06958000
_cell_angle_beta 82.04823000
_cell_angle_gamma 59.65622000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 88.22834631
_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 -0.25526279 1.14083367 0.82157704 1
C C1 1 0.75641407 0.40307734 0.26912118 1
C C2 1 0.11866163 0.05596869 0.23827161 1
C C3 1 0.22197347 0.03871064 0.06666345 1
C C4 1 1.07276512 0.32798992 0.79054418 1
C C5 1 0.74099113 0.05834882 0.99054746 1
C C6 1 1.09620163 0.55779118 0.27968758 1
C C7 1 0.62892658 0.92716656 0.48035303 1
C C8 1 1.11013948 0.90868741 0.55669055 1
C C9 1 0.78013649 0.63929734 0.75731706 1
C C10 1 0.10901837 0.82650582 0.72577065 1
C C11 1 0.73398714 -0.09431789 0.30856331 1
| -154.251485 |
926 | C-73671-1897-10 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45636000
_cell_length_b 3.66196000
_cell_length_c 6.47468000
_cell_angle_alpha 73.11503000
_cell_angle_beta 79.03665000
_cell_angle_gamma 70.43840000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 52.23332657
_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 0.83461924 0.90577635 -0.01474468 1
C C1 1 0.61032692 0.30400847 0.03630871 1
C C2 1 0.45806390 0.74518368 0.89826572 1
C C3 1 0.82677267 0.67303214 0.23278233 1
C C4 1 0.10481838 0.79470358 0.55585256 1
C C5 1 0.55508205 0.78609240 0.66205366 1
C C6 1 0.20354942 0.83344043 0.31984141 1
C C7 1 1.05198592 0.27408835 0.18167719 1
| -154.286203 |
6,814 | C-172967-546-37 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47969000
_cell_length_b 3.68914000
_cell_length_c 4.89598000
_cell_angle_alpha 92.80397000
_cell_angle_beta 120.46398000
_cell_angle_gamma 109.61830000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.01432297
_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 0.73662602 0.32251552 0.85632738 1
C C1 1 0.99471830 0.28474789 0.63430001 1
C C2 1 0.56641809 0.83957274 0.42800438 1
C C3 1 0.11967465 0.68287291 0.55928178 1
C C4 1 0.16536285 0.76751166 0.06281027 1
C C5 1 0.61287749 0.92472978 0.93183518 1
| -154.31644 |
4,548 | C-13919-5282-28 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.49377000
_cell_length_b 5.58591000
_cell_length_c 5.58147000
_cell_angle_alpha 60.34651000
_cell_angle_beta 63.49445000
_cell_angle_gamma 63.50848000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 57.87307638
_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 0.88681050 0.01223200 0.05510903 1
C C1 1 0.25452553 0.68570143 0.51415150 1
C C2 1 0.25651791 0.82798459 0.86977831 1
C C3 1 0.40194766 0.36808138 0.68369905 1
C C4 1 0.25760755 0.55520975 0.14169892 1
C C5 1 0.25402323 0.19900709 0.00139303 1
C C6 1 0.74026515 0.19961667 0.51419256 1
C C7 1 -0.11078643 0.88166148 0.68296628 1
C C8 1 0.88770985 0.73941047 0.32705189 1
C C9 1 0.88940615 0.36817614 0.19655083 1
| -154.243904 |
4,385 | C-136210-9760-32 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.07389000
_cell_length_b 2.43105000
_cell_length_c 6.40838000
_cell_angle_alpha 79.30188000
_cell_angle_beta 80.45686000
_cell_angle_gamma 108.55747000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.29010291
_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 1.16863927 0.66547679 0.50223671 1
C C1 1 0.16939561 0.44263645 0.94701713 1
C C2 1 0.16933850 -0.22345101 0.28023265 1
C C3 1 0.16744297 0.33179648 0.16922808 1
C C4 1 0.17101144 0.11038980 0.61308802 1
C C5 1 0.16923160 0.99899359 0.83522682 1
| -154.447861 |
805 | C-176683-1873-9 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48734000
_cell_length_b 3.51754000
_cell_length_c 4.30524000
_cell_angle_alpha 114.10426000
_cell_angle_beta 106.79830000
_cell_angle_gamma 89.98361000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 32.61604775
_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 1.07671540 0.82020307 0.19332701 1
C C1 1 0.74338207 0.48686973 0.52666035 1
C C2 1 0.57658090 0.07051093 0.19337829 1
C C3 1 0.41004873 0.15353640 0.85999368 1
C C4 1 0.24324757 0.73717760 0.52671162 1
C C5 1 0.90991423 0.40384427 0.86004495 1
| -154.545668 |
1,982 | C-152601-7805-20 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45505000
_cell_length_b 2.53411000
_cell_length_c 6.38348000
_cell_angle_alpha 97.05970000
_cell_angle_beta 90.78107000
_cell_angle_gamma 88.28707000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 39.39328686
_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 0.36446561 1.03409683 0.12760147 1
C C1 1 0.36570936 -0.06234221 0.89620103 1
C C2 1 0.36863213 0.40657291 0.79251216 1
C C3 1 0.36933715 0.30577967 0.56120362 1
C C4 1 -0.13234791 0.23821182 0.45477946 1
C C5 1 0.86615846 0.09951657 0.23399126 1
| -154.077789 |
369 | C-80195-4794-23 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47344000
_cell_length_b 4.11774000
_cell_length_c 4.28084000
_cell_angle_alpha 90.01627000
_cell_angle_beta 90.02133000
_cell_angle_gamma 90.05664000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 43.60025579
_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 0.78861970 0.64153700 0.11680318 1
C C1 1 0.78869486 0.14153262 0.78348895 1
C C2 1 -0.21149572 1.01652950 0.11678109 1
C C3 1 0.78857943 0.51652512 -0.21653314 1
C C4 1 0.28861970 0.64153700 0.61680318 1
C C5 1 0.28857943 0.51652512 0.28346686 1
C C6 1 0.28850428 0.01652950 0.61678109 1
C C7 1 0.28869486 0.14153262 0.28348895 1
| -154.523001 |
3,191 | C-72716-3406-31 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48133000
_cell_length_b 3.68850000
_cell_length_c 4.21732000
_cell_angle_alpha 104.90405000
_cell_angle_beta 89.96525000
_cell_angle_gamma 109.64933000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 34.97120631
_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 0.71839105 0.57530885 0.24427637 1
C C1 1 0.04033326 0.21724068 0.54209921 1
C C2 1 -0.08174741 0.97271668 0.16857136 1
C C3 1 0.46210214 1.06091403 0.67309726 1
C C4 1 0.49669169 1.12996781 1.03796824 1
C C5 1 0.23808028 0.61511536 0.46669847 1
| -154.308572 |
4,539 | C-102875-8418-52 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43219000
_cell_length_b 4.22553000
_cell_length_c 4.81571000
_cell_angle_alpha 97.71599000
_cell_angle_beta 75.39092000
_cell_angle_gamma 106.68976000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 45.77263880
_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 0.79895491 0.90900698 0.10714926 1
C C1 1 0.19566270 0.44686533 0.85440808 1
C C2 1 -0.21671748 0.13591805 0.36641238 1
C C3 1 1.02644020 0.08220275 0.82565352 1
C C4 1 0.56321141 -0.02499490 0.64259363 1
C C5 1 0.17914129 0.67362103 0.11356668 1
C C6 1 0.41264021 0.60781808 0.57880490 1
C C7 1 0.95147807 0.50071379 0.39525774 1
| -154.225675 |
4,767 | C-13911-8164-43 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48163000
_cell_length_b 3.68952000
_cell_length_c 4.84298000
_cell_angle_alpha 122.57435000
_cell_angle_beta 75.10760000
_cell_angle_gamma 109.67241000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.02534144
_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 0.17749822 0.67768236 -0.06795249 1
C C1 1 -0.14391188 0.33321121 0.22918960 1
C C2 1 1.05264069 0.80647574 0.30512172 1
C C3 1 0.59927702 0.38999606 0.80106604 1
C C4 1 0.63101425 1.09394375 0.43592612 1
C C5 1 0.37559120 0.15067849 0.00764902 1
| -154.313613 |
5,618 | C-13691-2934-46 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.52723000
_cell_length_b 4.29869000
_cell_length_c 5.39860000
_cell_angle_alpha 121.08768000
_cell_angle_beta 110.98258000
_cell_angle_gamma 84.94964000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 46.54999207
_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 0.06629176 0.37610945 0.67589523 1
C C1 1 -0.09513825 -0.02693810 0.54591501 1
C C2 1 0.30347112 1.17034497 0.19773779 1
C C3 1 0.44515049 0.50539277 -0.00239739 1
C C4 1 0.52603544 0.84394527 0.22411438 1
C C5 1 0.48064794 0.47236745 0.55637675 1
C C6 1 0.66737194 0.17894904 0.02424067 1
C C7 1 0.49046627 0.87695155 0.66551246 1
| -154.068159 |
7,885 | C-136247-3248-43 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47711000
_cell_length_b 2.47756000
_cell_length_c 6.77864000
_cell_angle_alpha 89.98554000
_cell_angle_beta 111.41276000
_cell_angle_gamma 120.04054000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 32.65655271
_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 1.10503111 0.64708921 0.65096997 1
C C1 1 0.66318179 -0.07151263 0.06928712 1
C C2 1 0.55039874 0.36998515 0.73504999 1
C C3 1 -0.00850320 0.09225826 0.31661827 1
C C4 1 0.88504080 0.53883155 0.98579457 1
C C5 1 0.76988977 0.48076146 0.40016058 1
| -154.533124 |
4,859 | C-176685-9184-46 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.70520000
_cell_length_b 4.31972000
_cell_length_c 4.81317000
_cell_angle_alpha 109.30314000
_cell_angle_beta 88.80719000
_cell_angle_gamma 122.94162000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.64270082
_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 0.64423080 0.63511942 0.10946404 1
C C1 1 1.04986016 1.03985626 0.30183485 1
C C2 1 0.20476469 0.19464326 0.61078497 1
C C3 1 0.61024177 0.59928907 0.80314449 1
C C4 1 -0.00708094 -0.01811506 0.80300513 1
C C5 1 0.26173642 0.25257335 0.10969472 1
| -154.109718 |
681 | C-28264-8801-10 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39822000
_cell_length_b 4.26598000
_cell_length_c 5.94355000
_cell_angle_alpha 108.59142000
_cell_angle_beta 112.23788000
_cell_angle_gamma 120.87945000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 67.63766818
_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 0.21817318 0.71954400 0.29982383 1
C C1 1 0.56576114 0.40701066 0.30579610 1
C C2 1 0.38584812 0.15382039 0.80692607 1
C C3 1 0.52600509 0.01461425 0.25314848 1
C C4 1 -0.21457767 -0.03263750 0.20570673 1
C C5 1 0.50376820 0.99197477 0.64827995 1
C C6 1 -0.07464038 0.82813609 0.65188919 1
C C7 1 0.80739498 -0.01009930 0.81051749 1
C C8 1 0.74574187 0.57508347 0.15307158 1
C C9 1 1.09312817 0.26240456 0.15899388 1
| -154.140354 |
9,792 | C-189748-4840-35 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.82869000
_cell_length_b 3.62617000
_cell_length_c 4.81526000
_cell_angle_alpha 67.88668000
_cell_angle_beta 87.91960000
_cell_angle_gamma 95.63861000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 45.39291949
_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 0.20007791 -0.13296083 0.83803007 1
C C1 1 0.20254894 0.52222581 0.52906017 1
C C2 1 0.20039561 0.08141095 1.02883391 1
C C3 1 0.19930463 0.48582862 0.83797882 1
C C4 1 1.20158492 0.14084123 0.52921891 1
C C5 1 0.20120509 0.92660732 0.33833642 1
| -154.144134 |
7,983 | C-172971-7940-1 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.99226000
_cell_length_b 4.21033000
_cell_length_c 4.20638000
_cell_angle_alpha 119.96836000
_cell_angle_beta 80.80990000
_cell_angle_gamma 113.55317000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 42.03068651
_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 0.26663791 0.75244640 0.34580672 1
C C1 1 0.26663012 0.41917093 0.67912143 1
C C2 1 1.25854148 0.08306489 0.34577138 1
C C3 1 0.26663037 0.08582813 0.01247528 1
C C4 1 0.25853998 0.74974011 0.67912355 1
C C5 1 0.25852893 0.41639984 0.01241454 1
| -154.425517 |
3,008 | C-157715-9420-2 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45251000
_cell_length_b 5.76904000
_cell_length_c 4.11436000
_cell_angle_alpha 51.52309000
_cell_angle_beta 90.05447000
_cell_angle_gamma 101.93249000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.96348702
_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 0.10437904 0.80048696 0.14159136 1
C C1 1 0.63357542 0.86110119 0.27262086 1
C C2 1 0.37141162 0.34109523 -0.03267893 1
C C3 1 1.06871934 0.73727057 0.88525132 1
C C4 1 0.53859320 0.67540187 0.75570632 1
C C5 1 0.79987538 0.19518127 0.06237377 1
| -154.180409 |
8,988 | C-40100-7984-28 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47770000
_cell_length_b 2.47796000
_cell_length_c 6.31085000
_cell_angle_alpha 89.99148000
_cell_angle_beta 101.32183000
_cell_angle_gamma 120.02739000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 32.67293577
_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 0.29927032 0.65274960 0.35760167 1
C C1 1 0.40751549 0.20600213 0.02216114 1
C C2 1 0.24377296 0.12450564 0.77119713 1
C C3 1 0.85581860 0.43082761 0.68817847 1
C C4 1 0.68966254 0.34809034 0.44111009 1
C C5 1 1.12987568 0.56725329 0.10646121 1
| -154.526989 |
3,208 | C-126136-4977-23 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48272000
_cell_length_b 3.78278000
_cell_length_c 7.99338000
_cell_angle_alpha 109.52079000
_cell_angle_beta 108.07398000
_cell_angle_gamma 89.93674000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 66.82203752
_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 0.80580691 0.71576187 0.33224417 1
C C1 1 0.28503654 0.41403257 0.80974066 1
C C2 1 0.04313071 0.82415974 0.06770411 1
C C3 1 1.13526574 0.53325967 0.66225122 1
C C4 1 0.55711782 0.60463562 0.58436699 1
C C5 1 0.66698317 -0.08400300 0.19165988 1
C C6 1 -0.34456006 0.32003046 0.18056946 1
C C7 1 0.41185169 0.72855992 0.43843217 1
C C8 1 0.89089834 0.42814989 0.91598457 1
C C9 1 0.03286444 0.22828634 0.05676158 1
| -154.095733 |
6,656 | C-40134-7379-39 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48175000
_cell_length_b 4.84618000
_cell_length_c 3.69051000
_cell_angle_alpha 57.31910000
_cell_angle_beta 70.34600000
_cell_angle_gamma 75.21913000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.03096907
_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 0.16884963 0.94778897 0.43678598 1
C C1 1 0.42882842 0.37629995 0.49187041 1
C C2 1 0.38973136 0.74146723 0.19819101 1
C C3 1 0.96819620 0.87267148 0.91022826 1
C C4 1 0.64971016 0.16997820 0.25327544 1
C C5 1 0.85036359 0.24509570 0.77983316 1
| -154.312367 |
8,914 | C-56495-4082-46 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.50862000
_cell_length_b 4.28939000
_cell_length_c 5.06301000
_cell_angle_alpha 79.65819000
_cell_angle_beta 111.01867000
_cell_angle_gamma 115.18573000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 45.99736584
_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 0.20091308 0.75407751 0.90264845 1
C C1 1 -0.19407277 0.79755964 0.39969864 1
C C2 1 0.65353404 0.42808758 0.42797647 1
C C3 1 1.21269743 0.32736421 0.61444731 1
C C4 1 0.06035331 0.95814200 0.64355369 1
C C5 1 0.66534848 0.00115473 0.14009741 1
C C6 1 0.36604071 0.24198895 0.14445951 1
C C7 1 0.50006662 0.51323708 -0.10208768 1
| -154.130061 |
257 | C-145340-6787-32 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47451000
_cell_length_b 4.28168000
_cell_length_c 4.80552000
_cell_angle_alpha 116.48150000
_cell_angle_beta 104.91835000
_cell_angle_gamma 90.01009000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 43.64582062
_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 0.12516896 -0.01476460 0.93545824 1
C C1 1 0.68857219 0.88171938 0.06158202 1
C C2 1 0.43867611 0.29833955 0.56159414 1
C C3 1 0.62518393 0.48524787 0.93546826 1
C C4 1 0.37506504 0.56861524 0.43544613 1
C C5 1 0.93862594 0.79832006 0.56157236 1
C C6 1 0.18855722 0.38170692 0.06157200 1
C C7 1 0.87511521 0.06863473 0.43546790 1
| -154.527371 |
5,778 | C-107717-3127-38 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42760000
_cell_length_b 4.79968000
_cell_length_c 6.38069000
_cell_angle_alpha 77.77364000
_cell_angle_beta 92.87337000
_cell_angle_gamma 55.08525000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 58.20358092
_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 0.87277107 0.33861537 0.61777021 1
C C1 1 0.45796956 0.25355819 0.53548947 1
C C2 1 0.95696844 0.75438553 0.03507524 1
C C3 1 0.20774796 1.00376559 0.28537919 1
C C4 1 -0.29269388 0.50410677 0.78522255 1
C C5 1 0.12197634 0.58927068 0.86744761 1
C C6 1 0.37216986 0.83911163 0.11751669 1
C C7 1 0.62287365 0.08854923 0.36779415 1
| -154.466786 |
9,514 | C-107717-3127-49 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.83862000
_cell_length_b 4.75310000
_cell_length_c 4.91688000
_cell_angle_alpha 117.87696000
_cell_angle_beta 85.09085000
_cell_angle_gamma 118.38205000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 86.57388720
_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 0.79518695 0.59028919 0.26512074 1
C C1 1 0.63703651 0.09120148 0.42534969 1
C C2 1 1.12426614 0.43570198 0.93393951 1
C C3 1 0.30656425 0.93735272 0.75515315 1
C C4 1 0.43091491 0.17550067 0.63116693 1
C C5 1 0.00046724 0.67401796 0.05834012 1
C C6 1 0.43080767 0.69948552 0.63171822 1
C C7 1 0.33825576 0.43678684 0.72244249 1
C C8 1 0.63686469 0.78321272 0.42555945 1
C C9 1 0.09359614 0.93705305 0.96754915 1
C C10 1 0.79532757 0.28213413 1.26479968 1
C C11 1 0.00080466 0.19788295 1.05826058 1
| -154.273483 |
5,486 | C-157691-3994-11 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46671000
_cell_length_b 3.38116000
_cell_length_c 5.24880000
_cell_angle_alpha 89.19435000
_cell_angle_beta 89.90303000
_cell_angle_gamma 111.23058000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 40.80056668
_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 0.49887559 0.79113473 0.21055761 1
C C1 1 0.53580427 0.86499548 0.93560864 1
C C2 1 0.90839836 0.60963423 0.33530561 1
C C3 1 0.05691397 -0.09219542 0.81047555 1
C C4 1 1.09729575 0.98092686 0.53534444 1
C C5 1 0.68778346 0.16181752 0.41033866 1
| -154.160771 |
8,409 | C-189700-5976-30 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48107000
_cell_length_b 3.68928000
_cell_length_c 4.21691000
_cell_angle_alpha 104.81997000
_cell_angle_beta 89.94189000
_cell_angle_gamma 109.64361000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 34.98984362
_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 0.03318396 0.72471444 0.90292571 1
C C1 1 0.99572381 0.65337784 0.53767386 1
C C2 1 0.45473136 0.56818665 0.03393371 1
C C3 1 0.57419040 0.81046866 0.40682881 1
C C4 1 0.77491443 0.20846785 0.33155997 1
C C5 1 0.25581874 0.17018835 0.10935534 1
| -154.308633 |
8,571 | C-96684-2672-5 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43223000
_cell_length_b 3.00807000
_cell_length_c 6.40374000
_cell_angle_alpha 86.18147000
_cell_angle_beta 79.30034000
_cell_angle_gamma 108.91548000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.14413288
_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 0.59753748 0.05578816 0.54124830 1
C C1 1 0.04283175 0.06155263 0.65187081 1
C C2 1 0.70741253 0.05729346 0.31924582 1
C C3 1 0.37818611 1.06687436 -0.01506977 1
C C4 1 0.93501102 0.06542315 0.87356232 1
C C5 1 0.26576571 1.05905453 0.20733403 1
| -154.434993 |
7,124 | C-141043-2496-23 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79959000
_cell_length_b 2.46392000
_cell_length_c 8.64186000
_cell_angle_alpha 73.50988000
_cell_angle_beta 57.98700000
_cell_angle_gamma 71.09409000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 64.26330727
_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 0.46151563 0.70267383 0.20246938 1
C C1 1 0.27446128 0.18017440 0.31953190 1
C C2 1 0.24826868 -0.12645884 0.63726789 1
C C3 1 0.89720441 0.52329002 0.16255962 1
C C4 1 0.53210330 0.93345036 0.43704724 1
C C5 1 0.54490378 0.85874430 0.00303351 1
C C6 1 0.82700549 0.29277106 0.92756049 1
C C7 1 0.11024429 0.35316686 0.72704978 1
C C8 1 0.08414944 0.04550661 1.04542789 1
C C9 1 0.81387529 0.36756099 0.36192439 1
| -154.217487 |
7,637 | C-80155-5756-52 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45636000
_cell_length_b 3.66418000
_cell_length_c 6.97166000
_cell_angle_alpha 113.56481000
_cell_angle_beta 110.60801000
_cell_angle_gamma 70.43198000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 52.43814540
_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 0.80091092 0.09121879 0.84666876 1
C C1 1 0.40398980 0.53379137 0.17099535 1
C C2 1 -0.03334386 0.62232973 0.27786626 1
C C3 1 0.97624387 0.63974547 0.79701734 1
C C4 1 0.26309340 0.34291400 0.93400889 1
C C5 1 0.39229861 0.51697028 0.65151233 1
C C6 1 0.57003039 1.06520943 0.60172932 1
C C7 1 1.10967938 0.81306264 0.51469244 1
| -154.284243 |
664 | C-53818-5632-35 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42250000
_cell_length_b 4.17024000
_cell_length_c 4.82289000
_cell_angle_alpha 94.34985000
_cell_angle_beta 119.94846000
_cell_angle_gamma 89.67668000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 42.06618570
_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 -0.07628640 0.35327300 0.77150010 1
C C1 1 0.57652839 0.31667797 0.92406321 1
C C2 1 0.57877468 0.41236118 0.42640717 1
C C3 1 -0.07703427 0.25529506 0.26875319 1
C C4 1 0.52056915 0.75756747 0.36526585 1
C C5 1 0.98142815 0.90965140 0.32725618 1
| -154.236034 |
4,623 | C-40091-1213-7 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48021000
_cell_length_b 3.68863000
_cell_length_c 4.21763000
_cell_angle_alpha 75.21604000
_cell_angle_beta 89.99223000
_cell_angle_gamma 70.33647000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 34.97624932
_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 0.45768367 0.67357099 0.61936211 1
C C1 1 0.23352046 0.11920344 0.41296313 1
C C2 1 0.91392356 0.75920035 1.11561766 1
C C3 1 0.71464729 0.15711109 0.19107894 1
C C4 1 0.49211597 0.60242899 0.98455358 1
C C5 1 0.03607056 0.51697874 0.48820587 1
| -154.307399 |
9,524 | C-172941-6659-36 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42550000
_cell_length_b 4.85187000
_cell_length_c 6.35485000
_cell_angle_alpha 41.41342000
_cell_angle_beta 67.69740000
_cell_angle_gamma 60.08476000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 42.87641728
_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 -0.31260979 0.04904004 0.44537559 1
C C1 1 0.03539814 0.64195243 0.50536773 1
C C2 1 0.62746802 0.45628674 0.09822804 1
C C3 1 0.69051385 0.45617504 0.53639882 1
C C4 1 1.09688429 0.64171160 -0.05674543 1
C C5 1 1.03733079 0.04912226 0.59619916 1
| -154.296563 |
8,337 | C-152591-5216-36 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45594000
_cell_length_b 4.49886000
_cell_length_c 7.10749000
_cell_angle_alpha 93.62258000
_cell_angle_beta 79.96008000
_cell_angle_gamma 105.97858000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 74.33043955
_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 0.68472898 0.77587985 0.01162723 1
C C1 1 0.45131682 0.12374234 0.82283874 1
C C2 1 0.45507980 0.96183892 0.65505146 1
C C3 1 0.92905862 0.83915556 0.58403006 1
C C4 1 0.32407407 0.45414698 0.40096892 1
C C5 1 0.85197795 0.57773725 0.47157774 1
C C6 1 -0.11754408 0.10416979 -0.06156796 1
C C7 1 0.89219868 0.31027976 0.11812130 1
C C8 1 0.32386231 0.29070690 0.23366342 1
C C9 1 0.09913765 0.63901295 1.04454259 1
| -154.120229 |
6,414 | C-28230-7089-27 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.35885000
_cell_length_b 3.38886000
_cell_length_c 4.83168000
_cell_angle_alpha 84.65687000
_cell_angle_beta 59.62380000
_cell_angle_gamma 65.49027000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 42.69272689
_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 0.47798957 0.25601900 0.34315796 1
C C1 1 1.03933489 0.69939022 0.83976727 1
C C2 1 0.63594085 0.10023462 0.02974321 1
C C3 1 1.07509890 0.65707631 0.53293996 1
C C4 1 0.68937601 0.04201084 0.53313881 1
C C5 1 0.42417268 0.31403900 0.83986059 1
| -154.085958 |
7,646 | C-57111-4456-17 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.56905000
_cell_length_b 4.94550000
_cell_length_c 7.62331000
_cell_angle_alpha 89.98828000
_cell_angle_beta 89.35966000
_cell_angle_gamma 90.00717000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 96.84990697
_cell_formula_units_Z 16
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 1.01794958 0.08658620 1.02504899 1
C C1 1 0.52515544 0.92554184 0.78384533 1
C C2 1 1.03235470 0.87018001 0.47085471 1
C C3 1 1.02137074 0.87011476 0.29173357 1
C C4 1 0.03391076 0.12366696 0.55169538 1
C C5 1 0.02955114 0.37287411 0.47235208 1
C C6 1 1.02320973 0.29868775 0.88220135 1
C C7 1 1.02839639 0.08700415 0.73838783 1
C C8 1 0.51979664 0.92536862 -0.01983693 1
C C9 1 1.01810408 0.12363451 0.21140024 1
C C10 1 0.03119572 0.62121287 0.58714274 1
C C11 1 0.51799457 0.64532505 1.05512614 1
C C12 1 0.01993148 0.37283925 0.29033558 1
C C13 1 0.52720511 0.64532503 0.70909955 1
C C14 1 0.01645907 0.62120517 0.17631034 1
C C15 1 0.52268433 0.46669911 0.88234490 1
| -154.223016 |
5,413 | C-34627-4459-50 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34027000
_cell_length_b 3.70003000
_cell_length_c 4.81909000
_cell_angle_alpha 102.38703000
_cell_angle_beta 89.21737000
_cell_angle_gamma 127.20494000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 59.53113829
_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 0.91023231 0.44534077 0.00679072 1
C C1 1 0.42608421 1.12973396 0.72002854 1
C C2 1 0.19824307 -0.32866557 0.23854608 1
C C3 1 0.52227872 0.67098726 0.23861057 1
C C4 1 0.14118094 -0.09149929 0.48548083 1
C C5 1 0.75261198 0.13037999 0.71993573 1
C C6 1 0.81685864 0.90860013 0.48548732 1
C C7 1 0.58399732 0.44453703 1.00692391 1
| -154.084481 |
5,703 | C-40128-4097-20 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47853000
_cell_length_b 2.47814000
_cell_length_c 6.77783000
_cell_angle_alpha 68.56487000
_cell_angle_beta 68.54572000
_cell_angle_gamma 59.97219000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 32.67459942
_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 0.82641875 0.58758811 0.71779346 1
C C1 1 0.27122218 1.03016263 0.05221524 1
C C2 1 0.38102073 0.13902044 0.38728985 1
C C3 1 -0.00865172 0.75058928 0.47053798 1
C C4 1 0.43776577 0.19873285 0.80113507 1
C C5 1 0.54859170 0.30713819 0.13621861 1
| -154.527101 |
9,237 | C-107734-9364-54 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.52326000
_cell_length_b 4.45463000
_cell_length_c 4.30678000
_cell_angle_alpha 76.91974000
_cell_angle_beta 85.32772000
_cell_angle_gamma 97.58778000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 46.42831052
_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 0.17970259 0.24050665 1.01635178 1
C C1 1 0.05208021 1.08845720 0.73453429 1
C C2 1 0.64086211 0.11987204 0.21654243 1
C C3 1 0.87910332 0.74820214 0.91359327 1
C C4 1 0.54337615 0.54975649 0.50410523 1
C C5 1 0.35441319 0.58074220 0.83746481 1
C C6 1 0.59127908 0.20891906 0.53447984 1
C C7 1 0.69081555 0.77938221 0.24690995 1
| -154.094989 |
7,553 | C-47642-4937-56 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.44720000
_cell_length_b 6.56128000
_cell_length_c 7.58442000
_cell_angle_alpha 76.82001000
_cell_angle_beta 107.58771000
_cell_angle_gamma 105.51520000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 110.41289279
_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 0.50769977 0.56860123 0.36565236 1
C C1 1 0.10334816 0.69472428 0.38562606 1
C C2 1 0.69032540 0.81274774 0.04486762 1
C C3 1 0.74930995 0.27666421 0.24694031 1
C C4 1 0.78313735 0.13067105 0.77085421 1
C C5 1 0.35846573 0.37886856 0.30064292 1
C C6 1 0.06483787 0.75364714 0.97478116 1
C C7 1 0.58274869 1.04239322 0.21332375 1
C C8 1 0.95561137 -0.08881507 0.58453207 1
C C9 1 0.02127607 0.25245631 0.92908374 1
C C10 1 0.34983351 0.82624698 0.53644859 1
C C11 1 0.17725890 0.07127880 0.70074388 1
C C12 1 0.79113997 0.58782089 0.86682723 1
C C13 1 0.58677149 0.21206604 1.04790474 1
C C14 1 0.18929438 0.48418615 0.85420183 1
C C15 1 0.98997750 0.90787208 0.21587373 1
| -154.068704 |
1,743 | C-92160-9421-10 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45461000
_cell_length_b 4.77572000
_cell_length_c 7.02800000
_cell_angle_alpha 82.20500000
_cell_angle_beta 81.87030000
_cell_angle_gamma 79.30428000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C14
_cell_volume 79.63278621
_cell_formula_units_Z 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 1.17644699 0.64889077 0.04492173 1
C C1 1 0.71102307 -0.19205304 0.46686535 1
C C2 1 0.87006670 0.47747462 0.77683336 1
C C3 1 0.64072511 0.56539810 0.37196205 1
C C4 1 0.75101464 0.08703093 0.35694104 1
C C5 1 0.33657408 0.43206760 0.90566952 1
C C6 1 0.12728960 0.95155197 0.74355478 1
C C7 1 0.61983821 0.29633098 0.50856354 1
C C8 1 0.42652301 0.12728489 0.02086413 1
C C9 1 0.28896964 0.18371038 0.23432944 1
C C10 1 0.71879094 0.78938521 0.68060402 1
C C11 1 0.02657195 0.95757211 0.96485444 1
C C12 1 0.19280461 0.51560018 0.24214395 1
C C13 1 0.06601313 0.25833901 0.63395024 1
| -154.194119 |
7,987 | C-172961-4783-9 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.41493000
_cell_length_b 3.41632000
_cell_length_c 5.41215000
_cell_angle_alpha 98.86821000
_cell_angle_beta 98.83194000
_cell_angle_gamma 93.90800000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 61.37303547
_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 0.80892180 0.24825513 0.07287377 1
C C1 1 0.57134682 0.48772622 0.50501604 1
C C2 1 0.53453060 0.93369995 0.89744922 1
C C3 1 -0.18960899 0.73106314 0.73255977 1
C C4 1 0.17959160 0.09958062 0.22079239 1
C C5 1 0.32739113 0.73025626 0.07338405 1
C C6 1 0.52666866 0.44718887 0.22562900 1
C C7 1 1.01437937 0.45607984 0.89778179 1
C C8 1 0.15910506 0.07985996 0.73707687 1
C C9 1 0.27953935 0.19749222 0.50540480 1
| -154.092769 |
8,021 | C-28224-863-14 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46318000
_cell_length_b 3.79861000
_cell_length_c 7.36945000
_cell_angle_alpha 90.12669000
_cell_angle_beta 80.38326000
_cell_angle_gamma 108.93463000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 64.20574720
_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 0.13738833 0.20163869 0.90554778 1
C C1 1 0.32572372 0.73553131 0.06336483 1
C C2 1 0.73273814 0.66606181 0.18035486 1
C C3 1 0.71832431 0.96001264 0.49807170 1
C C4 1 1.14890107 0.91190255 0.58829587 1
C C5 1 1.00979228 0.82722902 0.78855218 1
C C6 1 0.54448972 0.13135615 0.02256871 1
C C7 1 0.36890977 0.62039823 0.86375848 1
C C8 1 0.50568046 0.24726441 0.22204284 1
C C9 1 -0.13575209 0.04100939 0.29730946 1
| -154.213322 |
2,506 | C-28232-5757-44 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43212000
_cell_length_b 4.25366000
_cell_length_c 4.30464000
_cell_angle_alpha 82.95722000
_cell_angle_beta 80.00516000
_cell_angle_gamma 83.81943000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.35617213
_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 0.25326811 0.47577443 1.10369600 1
C C1 1 0.58676484 0.80996522 0.43602981 1
C C2 1 0.69788601 0.58771067 0.21501859 1
C C3 1 0.36457086 0.25469279 0.88139735 1
C C4 1 1.03137115 0.92204400 0.54721139 1
C C5 1 -0.07994807 0.14305739 0.76959796 1
| -154.449133 |
7,632 | C-56475-1508-55 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48420000
_cell_length_b 3.82362000
_cell_length_c 5.98137000
_cell_angle_alpha 59.64675000
_cell_angle_beta 78.04467000
_cell_angle_gamma 71.03316000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 46.30107644
_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 0.18543334 0.30749191 0.39356710 1
C C1 1 0.67541497 -0.11710508 0.83828776 1
C C2 1 0.46162776 0.25479508 0.89451498 1
C C3 1 0.85125264 0.37068122 1.00088364 1
C C4 1 0.96961524 0.67888348 0.45047791 1
C C5 1 -0.20393384 1.19114387 0.28745409 1
C C6 1 0.42344624 0.60809787 0.61545871 1
C C7 1 0.22130525 0.95407446 0.67325431 1
| -154.221988 |
Dataset Card for Carbon-24
Dataset Summary
Carbon-24 contains 10k carbon materials, which share the same composition, but have different structures. There is 1 element and the materials have 6 - 24 atoms in the unit cells.
Carbon-24 includes various carbon structures obtained via ab initio random structure searching (AIRSS) (Pickard & Needs, 2006; 2011) performed at 10 GPa.
The original dataset includes 101529 carbon structures, and we selected the 10% of the carbon structure with the lowest energy per atom to create Carbon-24. All 10153 structures are at local energy minimum after DFT relaxation. The most stable structure is diamond at 10 GPa. All remaining structures are thermodynamically unstable but may be kinetically stable.
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Source Data
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Citation Information
Please consider citing the following papers:
@article{xie2021crystal,
title={Crystal Diffusion Variational Autoencoder for Periodic Material Generation},
author={Tian Xie and Xiang Fu and Octavian-Eugen Ganea and Regina Barzilay and Tommi Jaakkola},
year={2021},
eprint={2110.06197},
archivePrefix={arXiv},
primaryClass={cs.LG}
}
and
@misc{carbon2020data,
doi = {10.24435/MATERIALSCLOUD:2020.0026/V1},
url = {https://archive.materialscloud.org/record/2020.0026/v1},
author = {Pickard, Chris J.},
keywords = {DFT, ab initio random structure searching, carbon},
language = {en},
title = {AIRSS data for carbon at 10GPa and the C+N+H+O system at 1GPa},
publisher = {Materials Cloud},
year = {2020},
copyright = {info:eu-repo/semantics/openAccess}
}
Contributions
Thanks to @albertvillanova for adding this dataset.
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