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carbon_24

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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
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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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Dataset Creation

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Source Data

Initial Data Collection and Normalization

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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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Homepage:
Homepage:
Repository:
github.com
Paper:
Crystal Diffusion Variational Autoencoder for Periodic Material Generation
Leaderboard:
Leaderboard:
Point of Contact:
Tian Xie
Size of downloaded dataset files:
11.6 MB
Size of the auto-converted Parquet files:
4.51 MB
Number of rows:
10,153