Unnamed: 0
int64 2
10.1k
| material_id
stringlengths 12
16
| cif
stringlengths 939
1.86k
| energy_per_atom
float64 -154.56
-154.07
|
|---|---|---|---|
2,671 | C-113074-1713-25 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45613000
_cell_length_b 3.66451000
_cell_length_c 6.46481000
_cell_angle_alpha 74.04291000
_cell_angle_beta 100.96959000
_cell_angle_gamma 109.56438000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 52.40387261
_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 0.69781025 0.29328703 0.69414061 1
C C1 1 0.64297511 0.81261241 0.06810106 1
C C2 1 0.42982272 0.18867433 0.26371619 1
C C3 1 0.20380802 0.78804958 0.21342636 1
C C4 1 0.15025779 0.30658445 0.58739186 1
C C5 1 0.79376958 0.24965723 0.93051109 1
C C6 1 0.05384903 0.35103200 0.35092939 1
C C7 1 0.41870421 0.41266786 0.01754354 1
| -154.28903 |
3,908 | C-145346-824-49 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46452000
_cell_length_b 6.20141000
_cell_length_c 7.58176000
_cell_angle_alpha 60.00413000
_cell_angle_beta 80.59382000
_cell_angle_gamma 66.53216000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 91.96175571
_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 1.23771507 -0.15011737 0.42103939 1
C C1 1 0.48402015 -0.05768827 0.74112222 1
C C2 1 0.42320206 0.48936388 0.77309654 1
C C3 1 0.47695458 0.54241747 0.55755412 1
C C4 1 0.32361767 1.01812007 0.91224683 1
C C5 1 0.76192193 0.62925195 0.81641425 1
C C6 1 0.51642267 0.72795667 0.11184559 1
C C7 1 0.96642138 0.12164430 0.41953431 1
C C8 1 0.94089325 0.27018723 0.17674067 1
C C9 1 0.57902802 0.15460266 0.13069114 1
C C10 1 -0.26523935 0.54701696 0.03298726 1
C C11 1 1.00244969 0.67473736 0.24560370 1
C C12 1 0.37681836 0.16070107 0.52063679 1
C C13 1 0.10673455 0.45136657 0.48209890 1
C C14 1 0.76493328 0.88525304 0.29795493 1
C C15 1 -0.34119260 0.17853031 0.92180056 1
| -154.141258 |
9,286 | C-177256-4099-55 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.53070000
_cell_length_b 4.15959000
_cell_length_c 4.78520000
_cell_angle_alpha 89.98526000
_cell_angle_beta 74.83714000
_cell_angle_gamma 89.95605000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 48.61858120
_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 0.66429118 0.83332480 0.66275682 1
C C1 1 0.38953588 0.48192480 0.20895749 1
C C2 1 0.53450309 0.33329975 0.91938127 1
C C3 1 0.53392609 0.00102185 0.92032246 1
C C4 1 0.80857409 0.98194237 0.37311829 1
C C5 1 0.38835691 0.85215768 0.20965868 1
C C6 1 0.66449574 0.50101985 0.66189958 1
C C7 1 0.80977312 0.35221159 0.37233621 1
| -154.264118 |
6,071 | C-28232-5757-39 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46513000
_cell_length_b 3.38853000
_cell_length_c 5.26636000
_cell_angle_alpha 88.04709000
_cell_angle_beta 89.98940000
_cell_angle_gamma 111.32878000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 40.95025585
_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 0.58362943 0.12064483 0.12404697 1
C C1 1 0.17557239 0.30397680 -0.00160297 1
C C2 1 0.54783968 1.04886939 0.39880490 1
C C3 1 -0.00862165 -0.06226755 0.79997954 1
C C4 1 0.02975067 1.01089896 0.52522929 1
C C5 1 0.39926539 0.75393837 0.92531727 1
| -154.162197 |
261 | C-57142-7457-43 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.60590000
_cell_length_b 4.77107000
_cell_length_c 4.94231000
_cell_angle_alpha 121.11852000
_cell_angle_beta 90.23594000
_cell_angle_gamma 106.53444000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 49.56663883
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 1.02549259 0.47999037 0.72820126 1
C C1 1 0.29337113 1.03205357 0.25459149 1
C C2 1 0.18868281 0.82504348 0.90085457 1
C C3 1 0.29336305 0.03204857 0.75461154 1
C C4 1 0.92104035 0.27294937 0.37474814 1
C C5 1 -0.07898620 0.27294697 0.87476147 1
C C6 1 0.02572498 0.48004333 0.22821950 1
C C7 1 0.18892289 0.82508625 0.40087033 1
| -154.185983 |
1,084 | C-80199-6032-30 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42792000
_cell_length_b 4.15590000
_cell_length_c 6.26287000
_cell_angle_alpha 75.26776000
_cell_angle_beta 101.11696000
_cell_angle_gamma 90.08294000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 59.89382076
_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 0.39794424 0.42634419 0.55957703 1
C C1 1 0.05087395 0.57254739 0.86363215 1
C C2 1 0.74716481 0.93979429 0.25212131 1
C C3 1 0.72436194 0.60811220 0.20849497 1
C C4 1 0.94987917 0.46878654 0.66052405 1
C C5 1 0.27977916 0.41975685 0.31908241 1
C C6 1 0.60368979 0.61097213 0.96603400 1
C C7 1 0.26230574 1.08445630 0.27957758 1
| -154.265853 |
6,979 | C-40124-9886-35 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48082000
_cell_length_b 3.68915000
_cell_length_c 4.21819000
_cell_angle_alpha 75.05282000
_cell_angle_beta 89.95279000
_cell_angle_gamma 70.31988000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 34.96296031
_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 0.36163218 0.51188022 0.70389207 1
C C1 1 0.78338054 0.66819245 0.83496907 1
C C2 1 -0.09651484 0.42317012 0.20845483 1
C C3 1 1.10431438 0.02576743 0.13261352 1
C C4 1 0.32494633 0.58040696 0.33911769 1
C C5 1 0.58436151 0.06609712 0.91030502 1
| -154.308336 |
1,025 | C-170884-261-47 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.50331000
_cell_length_b 4.84711000
_cell_length_c 6.82619000
_cell_angle_alpha 109.80504000
_cell_angle_beta 87.08268000
_cell_angle_gamma 118.11162000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 68.14263765
_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 0.98248348 0.23826082 0.61773085 1
C C1 1 0.12254886 0.84455687 0.06192147 1
C C2 1 -0.08488760 0.19071955 0.38161990 1
C C3 1 0.17725110 0.48097346 0.30124312 1
C C4 1 0.21587780 -0.02029465 0.29552367 1
C C5 1 0.70789019 0.46464282 0.97084186 1
C C6 1 0.75619494 0.95842130 0.97603480 1
C C7 1 1.07694715 0.33628163 0.04749963 1
C C8 1 0.63097081 0.42220549 0.73395370 1
C C9 1 0.77054409 0.77386773 0.75341194 1
C C10 1 0.86783450 0.69713390 0.37740439 1
C C11 1 -0.15673070 0.88626107 0.59958495 1
| -154.195585 |
591 | C-141045-9787-40 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.40402000
_cell_length_b 3.31205000
_cell_length_c 10.64239000
_cell_angle_alpha 115.03726000
_cell_angle_beta 83.26383000
_cell_angle_gamma 111.72198000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 71.24504607
_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 0.62784699 0.66871828 0.42340796 1
C C1 1 -0.18090772 0.73485088 0.09995667 1
C C2 1 0.16850811 0.22733914 0.89059279 1
C C3 1 0.52993921 0.73746944 0.67867521 1
C C4 1 0.27286524 -0.03512915 0.42539109 1
C C5 1 1.07403734 0.89688203 0.74935010 1
C C6 1 0.72163897 0.40136993 -0.04110097 1
C C7 1 0.47116667 0.47053138 0.53067511 1
C C8 1 0.36638350 0.89747973 0.17035803 1
C C9 1 0.42777688 0.16353853 0.31836442 1
| -154.084197 |
6,098 | C-9618-6957-61 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.41296000
_cell_length_b 3.40976000
_cell_length_c 7.73051000
_cell_angle_alpha 115.29683000
_cell_angle_beta 99.49966000
_cell_angle_gamma 97.13338000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 78.28491004
_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 0.32697438 0.24447470 0.62683087 1
C C1 1 0.68069675 0.83994609 0.15982647 1
C C2 1 0.32806184 0.48224212 0.15290993 1
C C3 1 0.14703084 0.20760394 0.93528942 1
C C4 1 0.64054139 0.71644831 0.95324151 1
C C5 1 1.33998857 0.35570809 0.82757738 1
C C6 1 0.74152395 0.58241552 0.46440195 1
C C7 1 0.64371674 0.56439422 0.63246695 1
C C8 1 0.46466944 0.23178581 0.27055297 1
C C9 1 0.83292656 0.85272579 0.84224436 1
C C10 1 0.05525621 0.88835233 0.46112328 1
C C11 1 0.10717332 0.86964017 0.26887490 1
| -154.088818 |
7,047 | C-57215-2229-68 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42724000
_cell_length_b 6.50784000
_cell_length_c 10.56322000
_cell_angle_alpha 114.52786000
_cell_angle_beta 99.14043000
_cell_angle_gamma 84.15885000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C22
_cell_volume 149.75344201
_cell_formula_units_Z 22
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.94478289 0.91046887 0.98232979 1
C C1 1 0.68982767 -0.12637744 0.18581770 1
C C2 1 0.68190113 0.35049368 0.33656774 1
C C3 1 0.63318515 0.59969417 0.38550119 1
C C4 1 1.17225546 0.93891211 0.39695274 1
C C5 1 0.39806391 0.57244362 0.97251661 1
C C6 1 0.33629727 0.40968271 0.82786737 1
C C7 1 0.19946435 0.23920004 0.31669695 1
C C8 1 0.88888574 0.63646299 0.18287385 1
C C9 1 0.07248484 0.68884771 0.33893832 1
C C10 1 0.50463159 0.82216316 0.02993853 1
C C11 1 0.80840787 0.33026851 0.75753851 1
C C12 1 0.20797199 -0.00740015 0.27216611 1
C C13 1 0.75369077 0.17688664 0.61277318 1
C C14 1 0.38019944 0.27003201 0.05086764 1
C C15 1 -0.12928397 0.82986507 0.82779258 1
C C16 1 -0.28850072 0.67432286 0.53941801 1
C C17 1 -0.10314622 0.15933385 0.03072832 1
C C18 1 0.22521929 0.10025248 0.54196276 1
C C19 1 0.25050546 0.70867418 0.60951526 1
C C20 1 0.33239139 0.79367711 0.75747701 1
C C21 1 0.37106171 0.51712873 0.09659532 1
| -154.161583 |
7,459 | C-127289-4553-15 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46288000
_cell_length_b 4.35962000
_cell_length_c 11.86708000
_cell_angle_alpha 85.05851000
_cell_angle_beta 84.29207000
_cell_angle_gamma 89.92770000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C20
_cell_volume 126.31301356
_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 0.15826881 0.33017951 0.15231939 1
C C1 1 0.96442844 0.14881376 0.57097052 1
C C2 1 0.02703407 0.29750067 0.44525472 1
C C3 1 -0.55512242 0.30305926 0.61211843 1
C C4 1 -0.11968114 0.77294776 0.71928894 1
C C5 1 0.79387576 0.22350447 0.87487486 1
C C6 1 0.35716177 0.86531717 0.76467999 1
C C7 1 0.07621739 0.15430832 0.33621735 1
C C8 1 0.20688635 0.79321573 0.05621582 1
C C9 1 0.59037254 0.64538703 0.30829225 1
C C10 1 1.11144439 0.48772551 0.26330080 1
C C11 1 0.31414919 0.10699167 0.83581988 1
C C12 1 0.59699010 -0.00042401 0.29342253 1
C C13 1 0.65203895 0.13428136 0.16679253 1
C C14 1 0.46869606 0.63318987 0.55432858 1
C C15 1 0.74930461 0.40307740 -0.03668358 1
C C16 1 1.22018494 0.48045792 0.02163117 1
C C17 1 0.52982839 0.50743684 0.43675230 1
C C18 1 0.69307710 0.90420738 0.08673271 1
C C19 1 0.94992890 0.79296750 0.59218722 1
| -154.098293 |
6,854 | C-176654-3153-52 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17377000
_cell_length_b 5.15659000
_cell_length_c 4.17529000
_cell_angle_alpha 77.24981000
_cell_angle_beta 60.94033000
_cell_angle_gamma 101.26302000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 71.62796728
_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 0.30300939 0.49051486 0.53977435 1
C C1 1 0.27481079 1.21488667 0.47137532 1
C C2 1 0.37363596 0.68557251 0.14498110 1
C C3 1 0.73975480 0.68544407 0.77855449 1
C C4 1 0.59550652 0.21495356 0.15070804 1
C C5 1 0.00048084 0.59584191 1.17921739 1
C C6 1 0.60052390 0.99221628 1.01882052 1
C C7 1 -0.07974743 -0.00770829 0.69858668 1
C C8 1 0.93944967 0.49031031 0.90347059 1
C C9 1 0.68439254 0.59566981 0.49510702 1
| -154.084101 |
8,310 | C-41306-4542-49 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48174000
_cell_length_b 3.68942000
_cell_length_c 4.83958000
_cell_angle_alpha 111.46374000
_cell_angle_beta 104.84292000
_cell_angle_gamma 109.65541000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.01178216
_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 0.02183512 0.70374371 0.63341909 1
C C1 1 0.06177135 0.28784726 0.12921584 1
C C2 1 -0.22849251 0.57555657 0.26025385 1
C C3 1 0.73020154 -0.00891194 0.76411660 1
C C4 1 1.04510785 0.04837756 0.33587080 1
C C5 1 0.74652305 0.23053904 0.55763092 1
| -154.31264 |
6,062 | C-130538-6665-21 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43032000
_cell_length_b 3.82684000
_cell_length_c 4.76544000
_cell_angle_alpha 83.81434000
_cell_angle_beta 105.21151000
_cell_angle_gamma 89.76828000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 42.49476045
_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 0.96939136 0.67572445 0.29720944 1
C C1 1 0.41536635 0.56273170 0.18740321 1
C C2 1 0.08196217 -0.10374214 0.52061347 1
C C3 1 0.74863746 0.22955951 0.85396928 1
C C4 1 0.30271607 0.34242280 0.96385363 1
C C5 1 0.63598718 1.00925062 0.63041971 1
| -154.438121 |
3,308 | C-130561-7361-17 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45405000
_cell_length_b 4.59220000
_cell_length_c 5.35748000
_cell_angle_alpha 84.48682000
_cell_angle_beta 89.94252000
_cell_angle_gamma 105.48931000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 57.89169578
_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 0.30013025 0.71752881 0.94315969 1
C C1 1 0.84284470 0.80281901 0.08970227 1
C C2 1 0.76666610 0.64482057 0.57506203 1
C C3 1 0.50407259 0.12152204 0.56698532 1
C C4 1 1.01478313 0.14599279 0.14539755 1
C C5 1 0.34855152 0.80977661 0.66008616 1
C C6 1 0.61847609 0.34906708 0.74291075 1
C C7 1 0.72617322 0.57537332 0.31577523 1
C C8 1 0.12575631 0.36620417 0.90871017 1
C C9 1 0.55788430 0.23622390 0.29620053 1
| -154.205455 |
831 | C-57131-7379-42 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.44031000
_cell_length_b 6.46361000
_cell_length_c 6.71965000
_cell_angle_alpha 94.26506000
_cell_angle_beta 87.00182000
_cell_angle_gamma 97.81524000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 104.61966823
_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 0.03863243 0.77910229 0.46754096 1
C C1 1 0.07540463 0.52540465 0.83308194 1
C C2 1 0.46836622 0.98998326 0.72406905 1
C C3 1 0.85834935 0.20399208 0.13093047 1
C C4 1 0.78412555 0.11591147 0.33745093 1
C C5 1 0.44353124 0.20781721 0.80815078 1
C C6 1 0.20795869 -0.02877513 0.32608141 1
C C7 1 0.45157936 0.44336350 0.45217633 1
C C8 1 0.60376077 0.60896777 0.90190436 1
C C9 1 0.90598258 0.32073636 0.48917410 1
C C10 1 0.65372312 0.76739622 0.05845242 1
C C11 1 0.50191834 0.65083018 0.44436967 1
C C12 1 -0.03432114 0.90642823 0.65920051 1
C C13 1 0.17767802 0.84360213 0.13341084 1
C C14 1 0.97731414 0.31462062 0.72906137 1
C C15 1 0.37922911 0.21569766 1.03150037 1
| -154.091984 |
3,583 | C-176650-8554-39 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47376000
_cell_length_b 4.23496000
_cell_length_c 5.45985000
_cell_angle_alpha 89.99015000
_cell_angle_beta 90.00692000
_cell_angle_gamma 89.99688000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 57.19888680
_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 -0.04365035 0.76333313 0.65637656 1
C C1 1 0.45627197 0.46098117 1.00395566 1
C C2 1 0.45618151 0.46121877 0.31079780 1
C C3 1 0.95626771 0.63267622 0.91667247 1
C C4 1 0.45592630 0.12114512 0.39476372 1
C C5 1 0.45607808 0.12102456 0.91809176 1
C C6 1 -0.04391916 0.96420995 1.02254529 1
C C7 1 0.95588494 0.96456506 0.28993969 1
C C8 1 0.45629900 -0.01619176 0.65632873 1
C C9 1 0.95617930 0.63319577 0.39638601 1
| -154.360085 |
6,708 | C-73665-9416-59 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48790000
_cell_length_b 4.30510000
_cell_length_c 4.30382000
_cell_angle_alpha 99.57809000
_cell_angle_beta 89.99084000
_cell_angle_gamma 73.20931000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 43.45945146
_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 0.03487314 0.23317370 0.83623451 1
C C1 1 0.78487314 0.73317370 0.58623451 1
C C2 1 0.47170474 0.35833982 0.02357434 1
C C3 1 0.28487314 0.73317370 0.08623451 1
C C4 1 0.72170474 0.85833982 0.27357434 1
C C5 1 0.53487314 0.23317370 0.33623451 1
C C6 1 0.22170474 0.85833982 0.77357434 1
C C7 1 0.97170474 0.35833982 0.52357434 1
| -154.547355 |
8,959 | C-142773-2815-13 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42330000
_cell_length_b 5.22947000
_cell_length_c 6.45006000
_cell_angle_alpha 65.77951000
_cell_angle_beta 89.74058000
_cell_angle_gamma 89.93107000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 74.54289411
_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 0.91654396 1.05823777 0.54519429 1
C C1 1 0.42311768 0.06159155 0.22529470 1
C C2 1 0.40285431 0.70359802 0.85961563 1
C C3 1 0.43384437 0.14621905 -0.02245797 1
C C4 1 0.91991736 0.18609678 0.29136694 1
C C5 1 -0.09951032 0.65293686 -0.02311876 1
C C6 1 0.91097696 0.49262261 0.22149378 1
C C7 1 -0.07952477 0.58022745 0.41850528 1
C C8 1 -0.07319651 0.29363612 0.61487019 1
C C9 1 0.42005211 0.75576981 0.41879662 1
C C10 1 0.93627750 0.20790376 -0.14035124 1
C C11 1 0.41370676 0.86672841 0.61168194 1
| -154.097163 |
5,187 | C-9636-6240-48 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28772000
_cell_length_b 4.21443000
_cell_length_c 6.09648000
_cell_angle_alpha 69.68780000
_cell_angle_beta 56.41350000
_cell_angle_gamma 75.45535000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 85.81975247
_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 0.37210519 0.29715888 0.42611275 1
C C1 1 0.03875996 0.96379649 0.09254752 1
C C2 1 0.70536411 0.29720893 0.75931404 1
C C3 1 0.70529637 0.79715589 0.25944295 1
C C4 1 0.03870574 0.29715715 0.09270270 1
C C5 1 0.37215577 0.46387192 0.92573904 1
C C6 1 0.70555803 0.46382241 0.25918340 1
C C7 1 1.03863648 0.79721292 0.59271667 1
C C8 1 0.37210603 0.96385825 0.42585298 1
C C9 1 0.03886892 0.46380574 0.59255588 1
C C10 1 0.37197461 0.79721265 0.92602010 1
C C11 1 0.70542451 -0.03609104 0.75909527 1
| -154.439386 |
8,474 | C-134175-1870-29 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.85592000
_cell_length_b 4.21080000
_cell_length_c 3.85818000
_cell_angle_alpha 69.49829000
_cell_angle_beta 126.79864000
_cell_angle_gamma 89.91106000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 56.77159385
_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 0.58234018 0.47615681 0.36627118 1
C C1 1 0.08234357 0.47614654 0.36628120 1
C C2 1 0.57967902 0.14454436 0.36063960 1
C C3 1 0.83237711 -0.02389351 0.36632405 1
C C4 1 0.33232135 -0.02386535 0.36625702 1
C C5 1 1.07970034 0.14454502 0.36065218 1
C C6 1 0.32965730 0.64458559 0.36059983 1
C C7 1 0.82970943 0.64456245 0.36066934 1
| -154.446744 |
7,161 | C-126183-8981-6 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.62494000
_cell_length_b 3.77395000
_cell_length_c 3.58674000
_cell_angle_alpha 98.19743000
_cell_angle_beta 76.61856000
_cell_angle_gamma 75.06271000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 45.04244646
_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 0.03467077 0.14965033 0.60666140 1
C C1 1 0.47531431 0.65008821 0.10701798 1
C C2 1 0.82166222 -0.04286347 0.41483208 1
C C3 1 0.44171265 0.95631233 0.41349312 1
C C4 1 0.88238171 0.45680783 0.91376000 1
C C5 1 0.09493573 0.64964647 1.10576851 1
| -154.135513 |
1,685 | C-47638-2587-33 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.44276000
_cell_length_b 4.19536000
_cell_length_c 6.45360000
_cell_angle_alpha 71.70109000
_cell_angle_beta 79.08865000
_cell_angle_gamma 90.00403000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 61.53269558
_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 0.74836648 0.57685904 0.46352484 1
C C1 1 0.96484278 1.04940294 1.02207436 1
C C2 1 0.41161358 0.93548483 0.12781291 1
C C3 1 0.27935270 0.09967330 0.41280531 1
C C4 1 0.62209567 0.41628527 0.70938872 1
C C5 1 0.29320165 0.77346212 0.37364759 1
C C6 1 0.06800767 0.30293530 0.81508019 1
C C7 1 0.77395336 0.25190379 0.42279708 1
| -154.221675 |
2,782 | C-34621-7921-44 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48778000
_cell_length_b 4.30543000
_cell_length_c 4.30387000
_cell_angle_alpha 80.41411000
_cell_angle_beta 90.01047000
_cell_angle_gamma 73.21209000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 43.46070062
_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 0.12284757 0.14548793 0.73109535 1
C C1 1 0.68575483 0.02035339 0.91873679 1
C C2 1 0.62285087 0.14550323 0.23111626 1
C C3 1 0.43574206 0.52034978 0.16885777 1
C C4 1 -0.12724230 0.64549750 0.98121788 1
C C5 1 0.18590642 0.02033332 0.41873162 1
C C6 1 0.37311216 0.64550667 0.48119615 1
C C7 1 0.93610469 0.52034478 0.66882329 1
| -154.546675 |
1,780 | C-28242-4049-48 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.51648000
_cell_length_b 2.48696000
_cell_length_c 4.30413000
_cell_angle_alpha 73.20600000
_cell_angle_beta 65.89826000
_cell_angle_gamma 89.99138000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 32.59375267
_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 0.65042558 0.66378937 0.29851233 1
C C1 1 -0.01624109 0.99712270 0.63184567 1
C C2 1 0.90074866 0.16381633 0.29845840 1
C C3 1 0.23408199 0.49714966 0.63179174 1
C C4 1 0.56741532 0.83048300 0.96512507 1
C C5 1 0.31709225 0.33045603 -0.03482100 1
| -154.542598 |
5,913 | C-56505-7826-54 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43158000
_cell_length_b 6.21458000
_cell_length_c 4.05078000
_cell_angle_alpha 109.54534000
_cell_angle_beta 91.86196000
_cell_angle_gamma 87.55723000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 57.62188074
_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 0.90177285 0.58643354 0.80269123 1
C C1 1 0.90159928 0.41965297 0.47050633 1
C C2 1 0.40159243 0.16980403 -0.02930366 1
C C3 1 0.90157778 0.91973186 0.47046108 1
C C4 1 0.40156906 0.66998064 0.97054910 1
C C5 1 0.40166201 0.33724511 0.30230047 1
C C6 1 0.40167732 0.83738086 0.30211612 1
C C7 1 -0.09821914 0.08632169 0.80276734 1
| -154.463853 |
3,879 | C-193940-9208-17 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90123000
_cell_length_b 3.41187000
_cell_length_c 4.81915000
_cell_angle_alpha 117.90534000
_cell_angle_beta 118.21080000
_cell_angle_gamma 97.87744000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 44.35198591
_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 0.39246271 0.89323369 0.59739960 1
C C1 1 0.45192573 0.95221719 0.15739710 1
C C2 1 0.66530971 0.16756638 0.56393735 1
C C3 1 0.01135312 0.51321706 0.21665529 1
C C4 1 0.60678020 0.10796987 1.00394616 1
C C5 1 1.04670093 0.54757951 0.94441210 1
| -154.141722 |
7,402 | C-41314-763-5 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43937000
_cell_length_b 4.22712000
_cell_length_c 6.52859000
_cell_angle_alpha 89.99195000
_cell_angle_beta 100.72201000
_cell_angle_gamma 89.99752000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 66.14431214
_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 0.35323378 0.71848937 1.05645850 1
C C1 1 0.38229086 0.37932118 0.12316114 1
C C2 1 0.56932247 0.82554149 0.48508573 1
C C3 1 -0.11203672 0.22223641 0.13700917 1
C C4 1 0.68741118 -0.13001223 0.71542858 1
C C5 1 1.20315293 0.37798109 0.74317809 1
C C6 1 0.69855837 0.22081923 0.73132293 1
C C7 1 0.01857620 0.82557868 0.38127961 1
C C8 1 0.89884370 0.87100714 0.15031239 1
C C9 1 0.23276253 0.71735114 0.80886276 1
| -154.256597 |
6,201 | C-136243-305-12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42770000
_cell_length_b 4.81787000
_cell_length_c 7.48530000
_cell_angle_alpha 77.15947000
_cell_angle_beta 71.04898000
_cell_angle_gamma 59.72100000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 71.32525799
_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 0.46196881 0.01407878 0.15454599 1
C C1 1 0.09639508 0.85612585 0.17882566 1
C C2 1 0.14393159 0.36787803 0.11926846 1
C C3 1 0.98425652 0.00923120 0.63825465 1
C C4 1 0.34860302 0.37023792 0.41525229 1
C C5 1 0.56669491 0.86640990 0.69766989 1
C C6 1 -0.12710064 0.26533924 0.49537904 1
C C7 1 0.41563321 0.50218862 0.21377583 1
C C8 1 1.21344606 0.50014613 0.91770959 1
C C9 1 0.68578623 0.60724334 0.83844681 1
| -154.276148 |
3,264 | C-184052-2353-21 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.79100000
_cell_length_b 3.64398000
_cell_length_c 5.44877000
_cell_angle_alpha 63.57047000
_cell_angle_beta 61.94366000
_cell_angle_gamma 77.28359000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.78834964
_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 0.16434521 0.53515268 0.26035069 1
C C1 1 0.66745872 0.47589494 0.75954121 1
C C2 1 0.86106575 0.26198969 0.56843635 1
C C3 1 0.86106685 0.88097692 0.56813078 1
C C4 1 0.35850288 0.32157393 0.06894793 1
C C5 1 0.16414400 0.91654834 0.26044434 1
| -154.1166 |
596 | C-76044-1310-48 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47173000
_cell_length_b 5.20845000
_cell_length_c 5.84105000
_cell_angle_alpha 103.62312000
_cell_angle_beta 102.13580000
_cell_angle_gamma 90.09094000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 71.34476421
_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 0.93970900 0.20527728 0.05610219 1
C C1 1 1.18822576 0.48677534 0.55079486 1
C C2 1 0.41721097 0.57545147 0.00734206 1
C C3 1 0.70461569 0.93536315 0.58870680 1
C C4 1 0.59324650 0.05777502 0.35878386 1
C C5 1 1.21349752 0.78337007 0.60829592 1
C C6 1 0.80313398 0.19784393 0.78760872 1
C C7 1 0.61911054 0.37141973 0.41200118 1
C C8 1 0.29484989 0.36363226 0.76860577 1
C C9 1 0.93553338 0.72775499 1.04044180 1
C C10 1 0.48692012 0.36483308 0.15128847 1
C C11 1 0.01417475 -0.01163221 0.19991209 1
| -154.135342 |
4,338 | C-56466-8042-41 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43717000
_cell_length_b 4.19932000
_cell_length_c 8.77105000
_cell_angle_alpha 99.15675000
_cell_angle_beta 73.90394000
_cell_angle_gamma 90.01672000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 85.05788018
_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 0.79581774 0.44512464 0.15180286 1
C C1 1 1.22857684 0.09009058 0.71911792 1
C C2 1 0.99495090 0.04293631 0.46054239 1
C C3 1 0.74971455 1.11763238 0.20014957 1
C C4 1 0.56535755 0.17283968 0.39013114 1
C C5 1 0.07264556 1.00998269 0.87548730 1
C C6 1 0.49743589 0.97327477 0.95113346 1
C C7 1 0.01313489 0.68805330 0.45048604 1
C C8 1 0.52446066 0.52766472 0.43985376 1
C C9 1 0.31035530 0.59689501 0.13709272 1
C C10 1 0.32447285 0.94295513 0.12445325 1
C C11 1 -0.19106333 0.10621680 0.63939099 1
| -154.220519 |
2,591 | C-152593-8124-12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.44542000
_cell_length_b 5.14973000
_cell_length_c 7.89234000
_cell_angle_alpha 86.10435000
_cell_angle_beta 81.63754000
_cell_angle_gamma 83.51473000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C14
_cell_volume 97.57001728
_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 0.56051018 0.89513610 0.54847618 1
C C1 1 0.06509742 0.62300183 0.78510847 1
C C2 1 1.05860307 0.96613011 0.13090509 1
C C3 1 0.32332538 0.41082411 0.48480401 1
C C4 1 0.06594466 0.39694831 0.88521058 1
C C5 1 0.57349886 0.27048109 -0.06542151 1
C C6 1 0.58221722 0.05117669 0.03980410 1
C C7 1 0.59533048 0.68333390 0.68796730 1
C C8 1 0.04404755 0.68228891 0.18341145 1
C C9 1 0.54951627 0.55456756 0.21199962 1
C C10 1 0.50034287 0.29936573 0.31300213 1
C C11 1 1.04253758 0.12878995 0.30563308 1
C C12 1 0.76630042 0.48300963 0.55144493 1
C C13 1 0.06822463 0.96634608 0.47096146 1
| -154.072731 |
7,839 | C-170366-7168-37 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42636000
_cell_length_b 4.22605000
_cell_length_c 4.22629000
_cell_angle_alpha 87.36200000
_cell_angle_beta 90.00357000
_cell_angle_gamma 89.99641000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.29010905
_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 0.17238124 0.77756641 0.16373521 1
C C1 1 0.67258445 0.69490390 0.67041465 1
C C2 1 0.17260137 0.83903640 0.81436715 1
C C3 1 0.17284758 0.18859566 0.75466985 1
C C4 1 0.67236358 0.75547407 0.32059135 1
C C5 1 0.67285879 0.34560585 0.73129598 1
| -154.302533 |
6,900 | C-172971-7940-3 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48161000
_cell_length_b 3.68906000
_cell_length_c 4.21879000
_cell_angle_alpha 104.77998000
_cell_angle_beta 90.01054000
_cell_angle_gamma 109.64116000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.01452822
_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 0.21555537 0.56780871 0.60015618 1
C C1 1 0.63697230 0.41066918 0.73080389 1
C C2 1 0.43999530 1.01333974 0.80659379 1
C C3 1 0.95918518 0.05150952 0.02830305 1
C C4 1 0.18307660 0.49703656 0.23479091 1
C C5 1 0.76116615 0.65349699 1.10373429 1
| -154.31263 |
6,925 | C-57124-393-9 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43056000
_cell_length_b 6.27402000
_cell_length_c 4.66435000
_cell_angle_alpha 105.41999000
_cell_angle_beta 121.37097000
_cell_angle_gamma 89.98130000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 57.71454758
_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 0.78886600 -0.04429712 0.10235356 1
C C1 1 0.04050500 0.20690637 0.85404302 1
C C2 1 0.54067403 0.70703974 0.35431331 1
C C3 1 0.37540267 -0.12576910 0.18917637 1
C C4 1 0.62354216 1.12292123 0.93724937 1
C C5 1 0.87550383 0.37430499 0.68934852 1
C C6 1 0.12379050 0.62312977 0.43763737 1
C C7 1 0.28907191 0.45586261 0.60267949 1
| -154.473996 |
6,786 | C-34621-7921-50 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48491000
_cell_length_b 4.67852000
_cell_length_c 4.78121000
_cell_angle_alpha 87.80474000
_cell_angle_beta 121.31037000
_cell_angle_gamma 105.34732000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 45.46285831
_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 0.68728050 0.45035479 0.54430669 1
C C1 1 0.21105456 1.02318873 0.78198350 1
C C2 1 0.62531278 0.13899776 0.13783832 1
C C3 1 1.11040974 0.68272934 0.85058441 1
C C4 1 0.58428204 0.10906966 0.61204822 1
C C5 1 -0.03815868 0.45265034 0.31818821 1
C C6 1 0.83520820 0.68060537 0.07622583 1
C C7 1 0.17188377 -0.00576379 0.25680842 1
| -154.366171 |
3,824 | C-73641-9983-62 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45606000
_cell_length_b 3.66200000
_cell_length_c 7.35566000
_cell_angle_alpha 67.04331000
_cell_angle_beta 59.90460000
_cell_angle_gamma 70.35617000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 51.87836656
_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 0.33333464 0.63393953 0.18262891 1
C C1 1 0.63112874 0.75457292 0.61009527 1
C C2 1 0.34027685 0.59752256 0.52317007 1
C C3 1 0.35525380 0.15011760 0.66188340 1
C C4 1 0.65324240 1.11369629 0.80808450 1
C C5 1 0.67016551 0.66650397 0.94705021 1
C C6 1 0.67659281 0.63457510 0.28702601 1
C C7 1 0.37845795 0.50938912 0.86015542 1
| -154.274546 |
1,643 | C-92111-7590-27 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.58399000
_cell_length_b 3.64744000
_cell_length_c 5.43193000
_cell_angle_alpha 70.32533000
_cell_angle_beta 62.79528000
_cell_angle_gamma 89.85115000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 42.16840634
_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 0.97824304 0.78380127 0.52909801 1
C C1 1 0.67253391 0.12964160 0.83712752 1
C C2 1 0.97804538 0.39919861 0.52910919 1
C C3 1 0.48157794 0.34198517 0.02769362 1
C C4 1 0.67230604 0.74488652 0.83730499 1
C C5 1 0.16856809 0.18670173 0.33860817 1
| -154.083042 |
1,998 | C-9608-2433-11 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42886000
_cell_length_b 6.19917000
_cell_length_c 4.15022000
_cell_angle_alpha 71.28802000
_cell_angle_beta 89.93325000
_cell_angle_gamma 78.72689000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 57.91703702
_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 0.23347803 0.12375045 0.48941822 1
C C1 1 0.77414349 1.04997532 1.01969771 1
C C2 1 0.75028168 0.09142966 0.35036454 1
C C3 1 0.21488876 0.16780444 0.81958360 1
C C4 1 0.44704633 0.70652205 -0.02308747 1
C C5 1 0.89682522 0.80465691 0.02453353 1
C C6 1 0.09488619 0.41412271 0.81291285 1
C C7 1 0.54482351 0.51321957 0.85860423 1
| -154.234833 |
6,404 | C-172971-7940-49 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.82701000
_cell_length_b 2.43042000
_cell_length_c 4.89916000
_cell_angle_alpha 81.50882000
_cell_angle_beta 86.19489000
_cell_angle_gamma 82.56665000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 44.63810347
_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 0.21885455 0.68228069 0.65292949 1
C C1 1 0.32972846 0.12627818 0.76515899 1
C C2 1 -0.11626919 0.34896739 0.32044181 1
C C3 1 0.55346687 0.01543049 -0.01435975 1
C C4 1 0.66445577 0.45943081 0.09778021 1
C C5 1 0.99445493 0.79298124 0.43277245 1
| -154.451297 |
6,530 | C-72746-903-49 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.22844000
_cell_length_b 2.47194000
_cell_length_c 5.74789000
_cell_angle_alpha 115.47644000
_cell_angle_beta 80.06559000
_cell_angle_gamma 112.54202000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 38.24525923
_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 0.48361529 0.87995815 0.16695721 1
C C1 1 0.49240901 0.79367160 0.57603550 1
C C2 1 0.12784920 0.83094992 0.79483904 1
C C3 1 0.48393751 0.22743005 1.01422475 1
C C4 1 0.49162162 0.13995638 0.42309500 1
C C5 1 0.85011439 0.19216209 0.79477979 1
| -154.256181 |
900 | C-73621-2756-66 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.60842000
_cell_length_b 4.75064000
_cell_length_c 4.75051000
_cell_angle_alpha 117.31881000
_cell_angle_beta 74.30799000
_cell_angle_gamma 105.72883000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 49.60311864
_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 0.46246332 0.18380991 0.77305065 1
C C1 1 0.35948186 0.33024338 0.12651038 1
C C2 1 0.46240835 0.68382503 0.27306840 1
C C3 1 1.08001269 0.30428232 0.65255560 1
C C4 1 0.35949782 0.83024128 0.62652549 1
C C5 1 0.18206230 0.65753249 0.79932103 1
C C6 1 0.07999164 0.80430047 0.15258208 1
C C7 1 0.18204101 0.15753272 0.29930737 1
| -154.18677 |
77 | C-72699-8017-15 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47316000
_cell_length_b 4.47017000
_cell_length_c 4.24872000
_cell_angle_alpha 111.39457000
_cell_angle_beta 90.00160000
_cell_angle_gamma 123.61135000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.16572200
_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 0.33022794 0.81839256 0.32669355 1
C C1 1 0.21833479 0.20705384 0.10397861 1
C C2 1 0.73819092 0.22657965 0.32662536 1
C C3 1 1.17365531 0.66148465 0.60462179 1
C C4 1 0.78436035 0.77231971 0.82607294 1
C C5 1 0.62688910 0.61533798 0.10398835 1
| -154.296622 |
9,367 | C-79914-2085-41 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.54647000
_cell_length_b 6.03299000
_cell_length_c 6.08440000
_cell_angle_alpha 63.85610000
_cell_angle_beta 79.85919000
_cell_angle_gamma 73.59224000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C18
_cell_volume 111.90137608
_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 0.40892050 0.66949209 0.78327049 1
C C1 1 0.98827745 0.81882479 0.80291623 1
C C2 1 0.55797677 0.52972357 0.04744993 1
C C3 1 1.02214957 0.08121940 0.78267224 1
C C4 1 0.19364736 0.67539748 0.39043068 1
C C5 1 0.66341339 0.88147431 0.16986832 1
C C6 1 0.92058983 0.06305231 0.03059057 1
C C7 1 0.51809551 0.55471821 0.57960413 1
C C8 1 0.66040286 0.86599212 0.63790644 1
C C9 1 1.11566192 0.28127708 0.41248197 1
C C10 1 0.19159942 0.53488062 0.23110371 1
C C11 1 0.41288016 0.13276666 0.60865794 1
C C12 1 0.77261409 0.74834259 0.44646123 1
C C13 1 -0.16670353 0.68348378 0.06789937 1
C C14 1 0.71669124 0.28142510 0.60277410 1
C C15 1 0.24515747 0.94103787 0.21148713 1
C C16 1 0.07747474 0.16529304 0.26391205 1
C C17 1 0.81907834 0.28310829 0.09173149 1
| -154.074819 |
2,689 | C-177280-5724-14 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47339000
_cell_length_b 4.22581000
_cell_length_c 6.75693000
_cell_angle_alpha 89.99876000
_cell_angle_beta 89.99934000
_cell_angle_gamma 90.00034000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 70.62394719
_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 0.54589650 0.57881965 0.57210509 1
C C1 1 1.04585987 0.00225624 0.07221350 1
C C2 1 0.04607589 0.21648386 0.37082643 1
C C3 1 0.54579544 0.36482280 0.87080317 1
C C4 1 0.54586201 0.22023513 0.07255768 1
C C5 1 0.04581827 0.21895393 0.77495737 1
C C6 1 0.54602253 0.70090629 0.35183872 1
C C7 1 0.54607975 0.36246401 0.27483950 1
C C8 1 1.04580219 0.88032717 0.85182790 1
C C9 1 0.04601537 0.87816372 0.29224979 1
C C10 1 0.04590278 0.36100070 0.57257981 1
C C11 1 0.54578900 0.70313951 0.79210624 1
| -154.275805 |
8,800 | C-157668-5131-43 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48022000
_cell_length_b 3.68895000
_cell_length_c 4.89063000
_cell_angle_alpha 92.63901000
_cell_angle_beta 59.51452000
_cell_angle_gamma 70.37578000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.00588783
_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 0.80567732 0.68423338 0.36188387 1
C C1 1 0.76112635 0.76716850 0.86498759 1
C C2 1 0.35874438 0.84089492 0.23042267 1
C C3 1 1.19010236 0.32251885 0.65894378 1
C C4 1 0.93080207 0.28569894 0.43653220 1
C C5 1 0.31383343 0.92426241 0.73403739 1
| -154.314467 |
7,188 | C-76034-2029-51 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43922000
_cell_length_b 5.71244000
_cell_length_c 5.88679000
_cell_angle_alpha 64.40517000
_cell_angle_beta 89.92350000
_cell_angle_gamma 77.65146000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 71.87839619
_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 0.76553904 0.03340734 0.50123618 1
C C1 1 0.67333027 0.21204534 0.63086623 1
C C2 1 0.67692498 0.20639753 0.22314572 1
C C3 1 0.13526950 0.28606822 0.69046592 1
C C4 1 1.04706923 0.46161556 0.82355498 1
C C5 1 0.34504366 0.87379180 0.58224437 1
C C6 1 0.46767209 0.62108151 0.74501759 1
C C7 1 1.13653454 0.28559399 0.10105080 1
| -154.119686 |
3,836 | C-47664-5276-63 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47583000
_cell_length_b 4.18372000
_cell_length_c 4.79207000
_cell_angle_alpha 64.15985000
_cell_angle_beta 89.97731000
_cell_angle_gamma 89.96289000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 44.67407253
_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 0.69396554 0.76828183 0.92538670 1
C C1 1 0.69365942 0.58994596 0.28175165 1
C C2 1 0.19399661 0.34545666 0.77024929 1
C C3 1 0.19391850 0.97601621 0.77040445 1
C C4 1 1.19374254 1.01202355 0.43669498 1
C C5 1 0.19361484 0.64257880 0.43686080 1
C C6 1 -0.30639688 0.21978583 0.28170994 1
C C7 1 0.69382123 0.39806996 0.92535009 1
| -154.408061 |
3,596 | C-148219-4273-1 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48371000
_cell_length_b 4.04793000
_cell_length_c 5.01420000
_cell_angle_alpha 66.15906000
_cell_angle_beta 85.57492000
_cell_angle_gamma 78.99791000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 45.26306714
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 1.31382419 0.74626180 0.76179649 1
C C1 1 0.36705845 0.13606870 0.51997414 1
C C2 1 0.50086858 0.08810403 0.23583941 1
C C3 1 0.68425971 0.69853199 0.23549664 1
C C4 1 0.18437899 0.79352140 0.04522085 1
C C5 1 0.81350655 0.36761460 0.51957630 1
C C6 1 -0.13282992 0.51569004 0.76145702 1
C C7 1 0.00100544 0.18332003 1.04499506 1
| -154.069943 |
9,871 | C-41290-3170-19 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45195000
_cell_length_b 4.53575000
_cell_length_c 4.65686000
_cell_angle_alpha 84.93847000
_cell_angle_beta 58.18351000
_cell_angle_gamma 74.31131000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 42.27579633
_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 0.06890957 0.15251507 0.53207528 1
C C1 1 1.04635380 0.46350731 0.40023834 1
C C2 1 0.70510698 0.52055482 0.21283190 1
C C3 1 0.59262981 0.70757451 0.73211085 1
C C4 1 0.56666574 1.01861078 0.60105111 1
C C5 1 0.93460550 0.64985811 0.91946703 1
| -154.259985 |
842 | C-157703-910-34 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48771000
_cell_length_b 3.51760000
_cell_length_c 4.30545000
_cell_angle_alpha 114.11295000
_cell_angle_beta 106.77467000
_cell_angle_gamma 89.98437000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 32.62547894
_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 0.17911058 0.05849867 0.31986546 1
C C1 1 0.34606334 0.47509566 0.65327195 1
C C2 1 0.01257193 0.14173443 0.98660106 1
C C3 1 0.51244143 0.39179375 0.98652147 1
C C4 1 0.67924401 0.80843913 0.31994354 1
C C5 1 0.84593151 0.72514615 0.65319093 1
| -154.547034 |
2,153 | C-57133-9728-37 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45344000
_cell_length_b 4.25426000
_cell_length_c 7.66707000
_cell_angle_alpha 61.99102000
_cell_angle_beta 80.76580000
_cell_angle_gamma 73.21554000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 67.61330410
_cell_formula_units_Z 12
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 1.13325860 0.74712953 0.26188695 1
C C1 1 0.64744405 0.39442053 0.57900384 1
C C2 1 0.69194834 0.75670148 0.13879738 1
C C3 1 0.60957220 0.11375919 -0.05516239 1
C C4 1 0.90615818 0.71146379 0.74487452 1
C C5 1 -0.01028079 0.35431185 0.93876515 1
C C6 1 0.94865212 1.07353358 0.30523378 1
C C7 1 0.39050235 1.06411656 0.42662021 1
C C8 1 0.72351663 0.05400704 0.76788132 1
C C9 1 0.46344192 0.72106270 0.62207021 1
C C10 1 0.87346591 0.41415073 1.11579406 1
C C11 1 0.20544869 0.40381190 0.45766118 1
| -154.324598 |
119 | C-142742-7620-58 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.63987000
_cell_length_b 3.44519000
_cell_length_c 9.40452000
_cell_angle_alpha 73.90658000
_cell_angle_beta 60.85472000
_cell_angle_gamma 94.13856000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 95.90135977
_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 0.21044953 0.36693473 0.91487138 1
C C1 1 0.46409233 -0.32228933 0.33920299 1
C C2 1 0.23211684 0.28413384 0.64405429 1
C C3 1 0.48757065 0.44576383 0.08927362 1
C C4 1 0.21007994 -0.07129241 0.99731771 1
C C5 1 0.53363569 0.68923459 0.91719464 1
C C6 1 0.26106900 0.62437315 0.23441952 1
C C7 1 0.26467229 0.55387379 0.73997415 1
C C8 1 -0.05273567 0.84584124 0.74105344 1
C C9 1 0.21990648 0.01965560 0.14593323 1
C C10 1 1.05509978 0.53352617 0.52726505 1
C C11 1 0.78729309 0.37386383 0.34845442 1
C C12 1 0.76156646 0.80253765 0.62220948 1
C C13 1 0.79364937 1.11044055 0.24548976 1
C C14 1 0.88990118 0.46689354 0.06840902 1
C C15 1 0.71056664 0.22820243 0.53114629 1
| -154.084912 |
3,624 | C-126140-1845-37 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.12104000
_cell_length_b 4.24375000
_cell_length_c 6.06963000
_cell_angle_alpha 122.89525000
_cell_angle_beta 140.09392000
_cell_angle_gamma 67.78429000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.19383759
_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 0.00015547 0.02238083 0.48422059 1
C C1 1 1.00038910 0.68891787 0.81733008 1
C C2 1 0.33411292 0.35541954 0.81773961 1
C C3 1 0.33400411 0.02201614 0.15101960 1
C C4 1 0.33439720 0.68853768 0.48419635 1
C C5 1 1.00011160 0.35582933 0.15086028 1
| -154.446702 |
4,369 | C-28215-4713-33 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47541000
_cell_length_b 4.24857000
_cell_length_c 4.24908000
_cell_angle_alpha 51.93860000
_cell_angle_beta 89.99658000
_cell_angle_gamma 90.01191000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.18462562
_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 0.80877773 0.54730370 1.05349541 1
C C1 1 0.80870481 0.95544356 0.64533683 1
C C2 1 0.30869501 0.50096030 0.59910740 1
C C3 1 0.80874036 0.39030495 0.48839408 1
C C4 1 0.30873056 0.93582168 0.44216465 1
C C5 1 0.30865764 0.34396154 1.03400606 1
| -154.28929 |
92 | C-113070-261-39 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21171000
_cell_length_b 4.21094000
_cell_length_c 5.66571000
_cell_angle_alpha 96.91329000
_cell_angle_beta 97.90202000
_cell_angle_gamma 120.00682000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 84.06736311
_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 0.27824481 0.83990794 0.83775989 1
C C1 1 0.75152067 0.30868982 0.33722144 1
C C2 1 -0.05508852 0.17324127 0.83775989 1
C C3 1 0.41818733 0.64202316 0.33722144 1
C C4 1 0.61290558 0.17448907 0.84175934 1
C C5 1 0.61157814 0.50657460 0.83775989 1
C C6 1 0.41951477 0.30993762 0.34122089 1
C C7 1 0.75284810 0.97660429 0.34122089 1
C C8 1 1.08485400 0.97535649 0.33722144 1
C C9 1 1.08618143 0.64327096 0.34122089 1
C C10 1 0.94623891 0.84115573 0.84175934 1
C C11 1 0.27957225 0.50782240 0.84175934 1
| -154.440429 |
9,160 | C-56495-4082-15 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48774000
_cell_length_b 4.30374000
_cell_length_c 4.30395000
_cell_angle_alpha 99.58794000
_cell_angle_beta 106.79874000
_cell_angle_gamma 89.99705000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 43.44145890
_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 0.52366245 0.35150063 0.50726028 1
C C1 1 0.33545481 0.28877237 0.13224886 1
C C2 1 0.77344677 0.10145233 1.00728340 1
C C3 1 0.58588147 1.03882277 0.63222101 1
C C4 1 0.27334441 0.60141847 1.00721343 1
C C5 1 0.83537527 0.78873802 0.13216052 1
C C6 1 1.08566265 0.53880922 0.63219289 1
C C7 1 0.02381297 -0.14851081 0.50722741 1
| -154.542158 |
8,502 | C-126171-2991-5 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46168000
_cell_length_b 4.83146000
_cell_length_c 7.52078000
_cell_angle_alpha 114.04380000
_cell_angle_beta 95.55943000
_cell_angle_gamma 91.50118000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C14
_cell_volume 81.09069099
_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 0.72879969 1.01466849 0.19137789 1
C C1 1 0.53334571 1.00535098 0.61158448 1
C C2 1 0.59837874 0.47550382 0.90728401 1
C C3 1 0.01996011 0.53262952 0.38982340 1
C C4 1 -0.08447090 0.24203427 0.41239037 1
C C5 1 0.04899081 0.71822457 0.73603435 1
C C6 1 0.53642472 0.54445636 0.73268736 1
C C7 1 1.14034772 0.50502832 0.19713569 1
C C8 1 0.64268414 0.64246920 0.12347361 1
C C9 1 0.60764782 0.15225793 0.83742159 1
C C10 1 0.47202799 0.24544433 0.53602662 1
C C11 1 0.11991233 0.02703057 0.89578058 1
C C12 1 0.19117395 1.11778991 0.10959847 1
C C13 1 0.01947516 0.80688413 0.56539259 1
| -154.083366 |
2,231 | C-193907-1650-41 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43646000
_cell_length_b 6.04035000
_cell_length_c 5.26258000
_cell_angle_alpha 79.24091000
_cell_angle_beta 95.85769000
_cell_angle_gamma 60.49263000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 64.49179206
_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 0.66531557 0.15800494 0.12911924 1
C C1 1 0.81582818 0.71597634 -0.00547123 1
C C2 1 0.84203350 0.41358922 0.36658285 1
C C3 1 0.55535348 0.24120658 0.38405176 1
C C4 1 0.19480421 0.12363645 1.01138381 1
C C5 1 0.48161437 0.61082653 0.10200497 1
C C6 1 0.05173240 0.74082654 0.54634035 1
C C7 1 0.38164520 0.98087922 0.80035518 1
C C8 1 0.67389638 0.62326998 0.51049339 1
C C9 1 0.82322980 0.99711041 0.62743167 1
| -154.130096 |
8,470 | C-126149-3704-28 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.71605000
_cell_length_b 3.53333000
_cell_length_c 4.83038000
_cell_angle_alpha 64.91728000
_cell_angle_beta 58.27704000
_cell_angle_gamma 96.70670000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.85388079
_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 0.43869828 0.79780808 0.42606618 1
C C1 1 0.49911737 0.85753421 0.86543487 1
C C2 1 0.05865288 0.41688667 0.80609074 1
C C3 1 0.65259515 0.01188412 0.02006956 1
C C4 1 0.71289000 1.07171449 0.45944239 1
C C5 1 1.09333952 0.45232404 0.07940015 1
| -154.116423 |
4,677 | C-41280-7698-8 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45862000
_cell_length_b 5.60465000
_cell_length_c 6.02279000
_cell_angle_alpha 88.98183000
_cell_angle_beta 101.79344000
_cell_angle_gamma 89.91793000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C14
_cell_volume 81.22645190
_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 0.65223959 0.53986912 0.23833307 1
C C1 1 0.51125100 0.24182780 0.95253237 1
C C2 1 1.10918821 0.92722513 0.14677465 1
C C3 1 0.52890770 0.49356282 -0.00833713 1
C C4 1 0.82488910 0.28503991 0.58895753 1
C C5 1 -0.29569911 0.28784044 0.34021496 1
C C6 1 0.40051234 0.90824594 0.74371339 1
C C7 1 0.38522764 0.17327146 0.70942571 1
C C8 1 0.61824491 1.09214448 0.16468975 1
C C9 1 0.31147521 0.69371084 0.56152443 1
C C10 1 -0.02518626 0.85034543 -0.11011008 1
C C11 1 -0.02605846 0.59202389 0.88447575 1
C C12 1 0.18401132 0.69290198 0.29999850 1
C C13 1 0.85281522 0.55258855 0.64089441 1
| -154.182249 |
6,228 | C-134173-4385-35 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45962000
_cell_length_b 4.74533000
_cell_length_c 8.86156000
_cell_angle_alpha 81.73147000
_cell_angle_beta 65.40085000
_cell_angle_gamma 74.95461000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 90.74345470
_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 0.80594940 0.17408201 0.78671421 1
C C1 1 0.11176028 -0.06834116 0.66504696 1
C C2 1 0.19720562 0.04625822 0.23705733 1
C C3 1 0.76943765 0.48335856 0.70959647 1
C C4 1 1.15563833 0.13872136 0.89873500 1
C C5 1 0.86085111 0.86818236 0.18703933 1
C C6 1 0.10492452 0.64415792 0.76561150 1
C C7 1 0.69634968 0.45824136 0.43275610 1
C C8 1 0.20186274 0.33435741 0.13754701 1
C C9 1 0.81289861 0.67522156 0.94842805 1
C C10 1 0.84913611 0.36815026 1.02782025 1
C C11 1 1.00525142 0.56688628 0.52395603 1
C C12 1 -0.10914499 0.12795673 0.41279553 1
C C13 1 -0.20975794 0.90916525 0.55320513 1
C C14 1 -0.09511382 0.56697824 0.25718152 1
C C15 1 0.15653730 0.84337184 0.99651248 1
| -154.327768 |
6,886 | C-92107-2920-13 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46361000
_cell_length_b 5.58692000
_cell_length_c 5.99862000
_cell_angle_alpha 87.03032000
_cell_angle_beta 95.58872000
_cell_angle_gamma 95.95731000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 81.65616803
_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 0.65394127 0.44842010 0.24410968 1
C C1 1 0.69673633 1.03214510 0.81432377 1
C C2 1 0.69397015 0.68413699 0.15063830 1
C C3 1 0.14012664 0.16005747 0.47896803 1
C C4 1 0.65456458 0.10778623 0.58749029 1
C C5 1 0.14001952 0.33604232 0.30250777 1
C C6 1 0.20998368 0.97836171 0.92197629 1
C C7 1 0.20799463 0.79706825 0.09367329 1
C C8 1 0.79652268 0.57542229 0.68700244 1
C C9 1 0.29710421 0.57608404 0.68807465 1
| -154.08054 |
5,815 | C-53850-732-31 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.63912000
_cell_length_b 4.47148000
_cell_length_c 6.50590000
_cell_angle_alpha 93.65926000
_cell_angle_beta 59.44918000
_cell_angle_gamma 83.39784000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C14
_cell_volume 89.63490690
_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 0.77744472 0.63009613 0.29422725 1
C C1 1 -0.00245499 0.45927467 0.87604522 1
C C2 1 0.70455535 0.94831534 0.23093173 1
C C3 1 0.13710400 0.41282943 1.06167609 1
C C4 1 0.39752473 0.48369062 0.33096241 1
C C5 1 0.25168412 0.20870477 0.67337478 1
C C6 1 0.28308025 0.94650045 0.79409845 1
C C7 1 0.50278665 0.51124361 0.06976868 1
C C8 1 0.73424833 0.78054382 0.67462663 1
C C9 1 0.92714195 0.77564023 0.82633297 1
C C10 1 0.51853396 0.86816365 0.07247633 1
C C11 1 0.15228895 0.05755079 0.05963637 1
C C12 1 0.42063348 0.19675061 0.43388589 1
C C13 1 0.94623130 0.64079857 0.45433529 1
| -154.106878 |
5,581 | C-152587-3980-26 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.82110000
_cell_length_b 3.64999000
_cell_length_c 3.44197000
_cell_angle_alpha 50.44055000
_cell_angle_beta 103.71926000
_cell_angle_gamma 112.30247000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.20190009
_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 0.33343744 0.73935683 0.53263000 1
C C1 1 0.52732378 0.52719728 0.53204005 1
C C2 1 1.02736087 1.08622527 0.53287998 1
C C3 1 0.02735247 0.46931146 0.52952354 1
C C4 1 0.33342904 0.12244302 0.52927356 1
C C5 1 0.83346612 0.68147101 0.53011349 1
| -154.13275 |
4,682 | C-193956-5355-11 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.77313000
_cell_length_b 4.19829000
_cell_length_c 5.30838000
_cell_angle_alpha 113.55191000
_cell_angle_beta 128.35194000
_cell_angle_gamma 89.60318000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 41.85774056
_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 0.69828678 1.02168737 0.58185946 1
C C1 1 0.36727715 0.35503293 0.24852914 1
C C2 1 0.36755598 1.02147802 0.24859705 1
C C3 1 0.69858969 0.68810772 0.58196941 1
C C4 1 1.03199620 0.68828391 0.91518593 1
C C5 1 0.03248949 0.35476866 0.91524492 1
| -154.320795 |
7,348 | C-113064-8679-6 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.51673000
_cell_length_b 3.51992000
_cell_length_c 3.52013000
_cell_angle_alpha 89.99699000
_cell_angle_beta 90.00935000
_cell_angle_gamma 89.98442000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 43.57430805
_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 0.47319069 0.04290389 0.70545565 1
C C1 1 0.22327994 0.29290389 0.95545565 1
C C2 1 0.72327994 0.29290389 0.45545565 1
C C3 1 0.22327994 0.79290389 0.45545565 1
C C4 1 -0.02680931 0.54290389 0.70545565 1
C C5 1 0.97319069 0.04290389 0.20545565 1
C C6 1 0.47319069 0.54290389 0.20545565 1
C C7 1 0.72327994 0.79290389 -0.04454435 1
| -154.5466 |
7,581 | C-152552-1045-34 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.20139000
_cell_length_b 4.20682000
_cell_length_c 4.20275000
_cell_angle_alpha 59.91837000
_cell_angle_beta 92.65700000
_cell_angle_gamma 66.66931000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 42.78419550
_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 0.11228917 0.66333877 0.70737094 1
C C1 1 0.11052059 0.99792723 0.70620523 1
C C2 1 1.11228917 -0.00332789 1.04070427 1
C C3 1 0.11052059 0.66459389 0.37287189 1
C C4 1 0.11228917 0.33000544 0.37403761 1
C C5 1 0.11052059 0.33126056 0.03953856 1
| -154.400735 |
50 | C-148275-4529-9 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47365000
_cell_length_b 4.28073000
_cell_length_c 4.80370000
_cell_angle_alpha 63.52108000
_cell_angle_beta 75.07455000
_cell_angle_gamma 89.98085000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 43.60716208
_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 0.89816381 0.07623442 0.72441101 1
C C1 1 0.39822891 0.57629553 0.72431560 1
C C2 1 0.58571789 0.76329226 0.35008515 1
C C3 1 0.33578471 0.18003980 0.85013293 1
C C4 1 -0.16426298 0.67996867 0.85015661 1
C C5 1 0.14789571 -0.00717992 0.22433219 1
C C6 1 0.64771030 0.49274162 0.22438802 1
C C7 1 1.08549284 0.26321971 0.35019741 1
| -154.520261 |
2,343 | C-56503-8782-52 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48997000
_cell_length_b 4.82298000
_cell_length_c 8.06087000
_cell_angle_alpha 107.43013000
_cell_angle_beta 89.98377000
_cell_angle_gamma 90.00173000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 92.35865617
_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 0.18379984 0.64878485 0.60240400 1
C C1 1 0.18410663 0.15529970 0.28166562 1
C C2 1 0.18358324 0.23905118 1.11752873 1
C C3 1 0.68335116 0.93660154 0.84194888 1
C C4 1 0.68399989 0.59209868 0.48843179 1
C C5 1 0.68362843 0.18430274 1.00594480 1
C C6 1 0.68328969 0.60175576 0.84212038 1
C C7 1 0.68352390 0.51812729 1.00620436 1
C C8 1 0.18338790 0.16530610 0.63553401 1
C C9 1 0.18407750 0.82029306 0.28184794 1
C C10 1 0.68400315 0.81075648 0.38966118 1
C C11 1 0.68402653 0.27379595 0.38952262 1
C C12 1 0.68355794 0.10811778 0.52137224 1
C C13 1 0.18340388 0.48320640 0.73427492 1
C C14 1 0.18346572 0.94620624 0.73415338 1
C C15 1 1.18347720 0.57286465 0.11777645 1
| -154.366869 |
9,403 | C-141071-4819-25 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.33838000
_cell_length_b 2.46794000
_cell_length_c 6.02119000
_cell_angle_alpha 101.01341000
_cell_angle_beta 120.48669000
_cell_angle_gamma 69.17548000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 39.95345383
_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 0.40081487 0.32438154 0.61307162 1
C C1 1 0.86488417 0.89455369 0.21725378 1
C C2 1 0.04363282 0.36746581 0.33977102 1
C C3 1 0.69512353 0.74047704 0.73784128 1
C C4 1 0.21547746 0.52244848 0.81920487 1
C C5 1 0.50951516 0.93869713 0.94406872 1
| -154.124063 |
5,471 | C-53842-5928-36 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45402000
_cell_length_b 6.07592000
_cell_length_c 6.14627000
_cell_angle_alpha 86.69577000
_cell_angle_beta 76.17766000
_cell_angle_gamma 78.35950000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C14
_cell_volume 87.15508932
_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 0.49493266 0.41591800 0.65534293 1
C C1 1 0.69751561 0.85042874 0.14498618 1
C C2 1 1.03994050 0.29879643 0.32728847 1
C C3 1 0.33948891 0.06023259 0.60990112 1
C C4 1 0.53758467 0.66349854 0.61049865 1
C C5 1 0.43912475 0.41865449 0.40730553 1
C C6 1 0.95338519 1.06170650 0.45327454 1
C C7 1 0.37645057 0.85390403 0.77899285 1
C C8 1 0.01550983 0.29423340 0.73539611 1
C C9 1 0.24049932 0.29002413 0.08568581 1
C C10 1 -0.19636257 0.84830517 0.91967536 1
C C11 1 0.11880538 0.85736869 0.28550757 1
C C12 1 0.14606804 0.66500874 0.45499228 1
C C13 1 0.81519064 0.28795543 -0.02212443 1
| -154.086171 |
7,635 | C-41312-2882-42 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46318000
_cell_length_b 4.44818000
_cell_length_c 6.56479000
_cell_angle_alpha 63.75264000
_cell_angle_beta 79.59857000
_cell_angle_gamma 84.10692000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 63.43055530
_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 0.64479617 0.81958692 0.82348314 1
C C1 1 0.17161561 0.36112406 0.75563341 1
C C2 1 0.13898942 0.00233696 0.26807621 1
C C3 1 0.15908749 0.02026084 0.75432218 1
C C4 1 0.01975577 0.37567243 0.18414854 1
C C5 1 0.56322084 0.50508498 1.04309837 1
C C6 1 0.24544379 0.33363070 0.53295747 1
C C7 1 0.79222984 0.46076641 0.39059231 1
C C8 1 0.63600395 0.47982050 0.81985919 1
C C9 1 0.67535102 0.83525039 0.30282989 1
| -154.12355 |
8,589 | C-9597-1186-45 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47596000
_cell_length_b 4.18380000
_cell_length_c 5.39451000
_cell_angle_alpha 112.82961000
_cell_angle_beta 117.32909000
_cell_angle_gamma 89.99218000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 44.66092648
_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 0.30807499 0.34631456 0.49356840 1
C C1 1 0.29681671 0.58989403 0.98173033 1
C C2 1 0.65301880 0.13872752 0.33875765 1
C C3 1 0.29737868 0.96115889 -0.01775675 1
C C4 1 0.30844263 0.71671253 0.49395676 1
C C5 1 0.64246198 1.01375380 0.82740292 1
C C6 1 0.65323780 0.76911076 0.33898496 1
C C7 1 0.64176280 0.38252901 0.82679194 1
| -154.405874 |
9,958 | C-136373-5300-58 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46702000
_cell_length_b 4.92363000
_cell_length_c 11.36685000
_cell_angle_alpha 95.17919000
_cell_angle_beta 89.45728000
_cell_angle_gamma 82.72151000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C24
_cell_volume 136.36737525
_cell_formula_units_Z 24
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 -0.20669563 0.89095114 0.44677386 1
C C1 1 1.07319875 0.08310251 0.96327190 1
C C2 1 1.04447291 -0.17127620 0.03458755 1
C C3 1 0.32195936 0.52581154 0.32402241 1
C C4 1 0.33112511 0.34222710 0.42536250 1
C C5 1 0.73876641 0.79627662 0.68739931 1
C C6 1 0.87655542 0.50004028 0.62110584 1
C C7 1 0.57433113 0.55577967 0.86893867 1
C C8 1 1.09532705 0.35785708 0.03263964 1
C C9 1 0.59237380 0.44296274 0.10625823 1
C C10 1 0.35976230 0.51814859 0.54245192 1
C C11 1 0.51707540 0.90677864 0.23623044 1
C C12 1 0.55592503 0.28813972 0.78931963 1
C C13 1 0.04965210 0.25952463 0.70646808 1
C C14 1 0.54194492 -0.22518606 0.10897420 1
C C15 1 0.57810200 1.06436873 0.87981725 1
C C16 1 0.07645469 0.56978669 0.94663723 1
C C17 1 0.28927782 0.83258469 0.51663726 1
C C18 1 -0.14231307 0.16731529 0.39941058 1
C C19 1 0.19399649 0.94935670 0.64482005 1
C C20 1 0.63442520 0.80086515 0.81085722 1
C C21 1 0.90926557 0.09644170 0.26378647 1
C C22 1 0.75336822 0.70441402 0.33179217 1
C C23 1 0.60475313 0.34996693 0.22070630 1
| -154.095145 |
8,398 | C-56520-4842-62 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48446000
_cell_length_b 5.84208000
_cell_length_c 4.08541000
_cell_angle_alpha 52.68661000
_cell_angle_beta 89.99161000
_cell_angle_gamma 77.73424000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 45.44887856
_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 0.27361670 0.41789884 0.87303281 1
C C1 1 -0.21351366 0.38909668 0.37645419 1
C C2 1 0.49923602 0.96173411 0.04153577 1
C C3 1 0.84530095 0.27378726 1.13578845 1
C C4 1 1.11560793 0.73216418 0.73901286 1
C C5 1 0.32917585 0.30280735 0.63225916 1
C C6 1 1.00048589 -0.04040102 0.26983156 1
C C7 1 0.61643313 0.73002102 0.96748151 1
| -154.365375 |
1,272 | C-40114-7976-46 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43193000
_cell_length_b 3.83219000
_cell_length_c 7.85055000
_cell_angle_alpha 85.95643000
_cell_angle_beta 98.17529000
_cell_angle_gamma 89.46921000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 72.22654132
_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 0.95562062 0.73352136 0.11385255 1
C C1 1 0.21643695 -0.33136048 0.64752301 1
C C2 1 0.75052663 0.53313194 0.71343004 1
C C3 1 0.15028007 0.93342497 0.51348223 1
C C4 1 0.35408685 0.13332571 -0.08625616 1
C C5 1 0.55332920 0.33357441 0.31371134 1
C C6 1 0.02115644 0.46904939 0.24801353 1
C C7 1 0.42213428 0.86876197 0.04794450 1
C C8 1 0.81908095 0.26848280 0.84762777 1
C C9 1 0.61783500 1.06900394 0.44778678 1
| -154.467499 |
2,763 | C-41296-52-39 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.30802000
_cell_length_b 4.21515000
_cell_length_c 5.95558000
_cell_angle_alpha 89.81287000
_cell_angle_beta 81.32740000
_cell_angle_gamma 128.93913000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 63.33268273
_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 0.75147973 0.09276251 0.79046262 1
C C1 1 0.86078585 0.64304292 0.58477637 1
C C2 1 0.86153772 0.31789360 0.58459195 1
C C3 1 0.64457195 0.20951293 -0.00361103 1
C C4 1 0.51517727 0.98889054 0.22209767 1
C C5 1 0.99068824 0.22702858 0.35844861 1
C C6 1 -0.00915637 0.86374745 0.35876616 1
C C7 1 0.51528208 0.62555171 0.22239256 1
C C8 1 0.64396092 0.53476305 0.99647971 1
C C9 1 0.75330142 0.76003103 0.79048117 1
| -154.25087 |
5,002 | C-47664-5276-29 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.51591000
_cell_length_b 3.51783000
_cell_length_c 6.63820000
_cell_angle_alpha 89.99156000
_cell_angle_beta 89.99981000
_cell_angle_gamma 59.99391000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 71.09955813
_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 0.00443658 0.09353344 0.42851809 1
C C1 1 0.69996693 0.09369076 0.09572150 1
C C2 1 0.69996693 0.09369076 0.59572150 1
C C3 1 0.46794098 0.55753556 0.17852474 1
C C4 1 1.00415757 0.78992123 0.26243997 1
C C5 1 0.46794098 0.55753556 0.67852474 1
C C6 1 0.00415757 0.78992123 0.76243997 1
C C7 1 0.00443658 0.09353344 0.92851809 1
C C8 1 0.46812798 0.86163238 0.51247147 1
C C9 1 0.77172166 0.55785377 0.84582818 1
C C10 1 0.46812798 0.86163238 0.01247147 1
C C11 1 0.77172166 0.55785377 0.34582818 1
| -154.409334 |
696 | C-28262-8273-40 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25864000
_cell_length_b 3.77058000
_cell_length_c 5.71281000
_cell_angle_alpha 80.03812000
_cell_angle_beta 103.53961000
_cell_angle_gamma 48.67971000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 59.86116843
_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 0.90384752 0.70795140 0.74584098 1
C C1 1 0.60847857 0.67043122 0.73529570 1
C C2 1 0.85664951 0.92869624 0.48468515 1
C C3 1 0.65535168 0.45036632 0.99625991 1
C C4 1 0.17705330 0.99536903 0.47756319 1
C C5 1 0.53015491 0.84337833 1.12263968 1
C C6 1 -0.01839128 0.53616943 0.35797593 1
C C7 1 0.32005679 0.45014929 0.26402940 1
C C8 1 0.19199936 0.92916557 0.21690371 1
C C9 1 0.33500364 0.38386557 1.00355845 1
| -154.159564 |
6,185 | C-113045-1591-9 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43232000
_cell_length_b 6.01512000
_cell_length_c 4.20117000
_cell_angle_alpha 70.36598000
_cell_angle_beta 90.07808000
_cell_angle_gamma 80.77144000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 57.04195919
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 1.04724034 0.86933824 0.76739842 1
C C1 1 1.04707563 -0.13058643 0.43468331 1
C C2 1 0.32267878 0.37147729 0.36412343 1
C C3 1 0.32288990 0.37142100 0.69689545 1
C C4 1 0.54725398 -0.13064363 0.26740353 1
C C5 1 0.54707516 0.86943683 -0.06534467 1
C C6 1 0.82274685 0.37146825 0.86414825 1
C C7 1 -0.17715914 0.37140165 0.19688368 1
| -154.44539 |
2,410 | C-152591-5216-49 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48137000
_cell_length_b 3.68916000
_cell_length_c 4.21641000
_cell_angle_alpha 75.23507000
_cell_angle_beta 90.01860000
_cell_angle_gamma 109.63971000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 34.99729105
_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 0.40642879 0.14967184 0.60711883 1
C C1 1 0.08781565 0.50991247 0.90415971 1
C C2 1 0.66579487 0.66614253 0.03518572 1
C C3 1 -0.11296090 0.11141916 0.82927837 1
C C4 1 0.20849815 0.75228159 0.53124800 1
C C5 1 0.62965254 0.59497471 0.40057907 1
| -154.309566 |
807 | C-145307-9829-41 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.50070000
_cell_length_b 4.07018000
_cell_length_c 9.50614000
_cell_angle_alpha 94.47365000
_cell_angle_beta 105.55483000
_cell_angle_gamma 90.25490000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 92.89616103
_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 0.41175844 0.93909833 0.56214702 1
C C1 1 0.62594540 0.43886643 0.76252889 1
C C2 1 0.07322103 0.42033880 0.03559195 1
C C3 1 0.19054937 0.79463064 0.03959488 1
C C4 1 0.87553325 0.23036384 0.88420096 1
C C5 1 0.63978318 0.27772551 0.27570034 1
C C6 1 -0.03067511 0.78659047 0.61917910 1
C C7 1 1.23855033 0.79428206 0.39204824 1
C C8 1 0.44355393 0.30021596 0.59402311 1
C C9 1 1.11076565 0.04645453 0.28037041 1
C C10 1 0.72969283 0.57115766 0.38541466 1
C C11 1 0.88513314 0.45700980 0.53760427 1
C C12 1 0.63598185 0.30518377 0.11289602 1
C C13 1 0.10897816 0.67411199 0.76995432 1
C C14 1 0.78489297 -0.06067826 0.11655951 1
C C15 1 0.09416716 0.92366008 0.88933551 1
| -154.109035 |
1,574 | C-148244-5888-61 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89991000
_cell_length_b 4.98698000
_cell_length_c 4.23482000
_cell_angle_alpha 90.22957000
_cell_angle_beta 89.99681000
_cell_angle_gamma 113.27854000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 75.65661483
_cell_formula_units_Z 12
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 1.00638408 0.10210015 0.44471831 1
C C1 1 0.00190156 0.09413586 0.08877763 1
C C2 1 1.14774655 0.38956807 0.59705516 1
C C3 1 0.07364712 0.86559584 0.61431962 1
C C4 1 0.54809626 0.59415358 0.09278575 1
C C5 1 0.45243571 0.62558432 0.42719933 1
C C6 1 0.60650143 0.89845581 0.94874307 1
C C7 1 0.07951287 0.62499380 0.42733829 1
C C8 1 0.20202242 -0.10126801 0.94875339 1
C C9 1 0.95255189 0.59362950 0.09274818 1
C C10 1 0.70147958 0.86513979 0.61448049 1
C C11 1 0.15291624 0.39850939 0.95277127 1
| -154.090551 |
8,848 | C-90804-2418-30 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48008000
_cell_length_b 2.48030000
_cell_length_c 8.54130000
_cell_angle_alpha 81.64946000
_cell_angle_beta 73.11665000
_cell_angle_gamma 59.98742000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 43.53465428
_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 0.78767211 0.71379763 1.02696942 1
C C1 1 0.97618805 -0.28697156 0.83755885 1
C C2 1 0.20522814 0.38085796 0.27561452 1
C C3 1 0.61989331 0.04656505 0.52656875 1
C C4 1 0.70550856 0.37933591 0.77494002 1
C C5 1 0.89040644 0.38014223 0.58915671 1
C C6 1 -0.19102269 1.04762848 0.33820296 1
C C7 1 0.39151919 0.38073692 0.08957998 1
| -154.532693 |
6,207 | C-193911-8410-43 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.51871000
_cell_length_b 4.75202000
_cell_length_c 5.42356000
_cell_angle_alpha 98.02185000
_cell_angle_beta 103.58649000
_cell_angle_gamma 74.72552000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 60.65975210
_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 1.17653421 0.43667228 0.68161847 1
C C1 1 -0.18864309 0.81495115 0.32507075 1
C C2 1 0.24809754 0.56372272 0.95042514 1
C C3 1 0.04666596 0.27542952 0.25723558 1
C C4 1 0.69510193 0.74623758 1.02485461 1
C C5 1 0.49583460 1.02780069 0.90743109 1
C C6 1 1.01085031 0.53337850 0.44359413 1
C C7 1 0.25761742 -0.00210213 0.39984937 1
C C8 1 0.45870577 0.28589766 0.09359360 1
C C9 1 0.32863967 0.12557284 0.66998217 1
| -154.188034 |
8,971 | C-172967-546-19 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42603000
_cell_length_b 4.22093000
_cell_length_c 4.87187000
_cell_angle_alpha 90.91849000
_cell_angle_beta 119.84830000
_cell_angle_gamma 90.06181000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.26263796
_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 0.99488718 0.34923799 0.80060326 1
C C1 1 0.64495522 0.28879298 0.45181378 1
C C2 1 0.64107380 0.20257231 -0.05306994 1
C C3 1 -0.01146341 0.26349759 0.29560390 1
C C4 1 0.58271671 -0.14603084 0.88730831 1
C C5 1 1.05551919 0.69759346 0.86040660 1
| -154.313239 |
2,613 | C-113074-1713-2 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43027000
_cell_length_b 6.95794000
_cell_length_c 6.15497000
_cell_angle_alpha 121.72862000
_cell_angle_beta 89.04851000
_cell_angle_gamma 100.96135000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 86.47431034
_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 0.59788120 0.12042198 0.84996012 1
C C1 1 0.35131107 0.42844175 0.65835448 1
C C2 1 0.26450861 0.45368277 0.18336811 1
C C3 1 0.46176088 0.65016445 0.88098173 1
C C4 1 0.37515495 0.67550767 0.40584572 1
C C5 1 0.12846459 -0.01644775 0.21430948 1
C C6 1 -0.06881313 0.78701090 0.51680635 1
C C7 1 0.04186760 1.00893665 0.73906102 1
C C8 1 0.70851751 0.34223966 0.07233740 1
C C9 1 0.01798601 0.76178742 -0.00818441 1
C C10 1 0.79511370 0.31686320 0.54752833 1
C C11 1 0.68466131 1.09513931 0.32503948 1
| -154.456287 |
9,701 | C-184078-4879-19 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47865000
_cell_length_b 2.47800000
_cell_length_c 6.31221000
_cell_angle_alpha 78.69721000
_cell_angle_beta 78.69791000
_cell_angle_gamma 59.98408000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 32.69976781
_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 0.70646271 0.67624800 0.55944917 1
C C1 1 0.40052685 0.37082815 0.47646935 1
C C2 1 0.93218430 -0.10311450 0.89024371 1
C C3 1 0.84856659 0.81299250 0.14132433 1
C C4 1 0.48625503 0.45276066 0.22549094 1
C C5 1 0.62569632 0.59232878 0.80668509 1
| -154.529365 |
3,830 | C-13946-920-1 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.31571000
_cell_length_b 3.51716000
_cell_length_c 3.51879000
_cell_angle_alpha 120.02567000
_cell_angle_beta 90.00103000
_cell_angle_gamma 89.99787000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.52877623
_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 0.39737576 0.13295403 0.03057324 1
C C1 1 0.06346605 0.43750266 0.03032109 1
C C2 1 0.56343925 0.36477822 0.49409303 1
C C3 1 0.72940630 0.13334439 0.72607414 1
C C4 1 0.89722800 0.66958143 0.49393859 1
C C5 1 0.22937664 0.66942367 0.79882401 1
| -154.408478 |
7,083 | C-152585-9341-14 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.13969000
_cell_length_b 5.62493000
_cell_length_c 6.42371000
_cell_angle_alpha 61.19555000
_cell_angle_beta 80.59433000
_cell_angle_gamma 89.10153000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C14
_cell_volume 97.81165439
_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 0.22093032 0.76930763 -0.02413686 1
C C1 1 0.27984157 0.86232459 0.35758447 1
C C2 1 0.40436093 0.01602350 0.92416746 1
C C3 1 0.61657286 0.19939258 0.68293251 1
C C4 1 0.35341726 0.70014477 0.78653431 1
C C5 1 0.43538497 0.06300942 0.11856820 1
C C6 1 0.37523813 0.90981517 0.53855239 1
C C7 1 0.59152895 0.15013602 0.48903827 1
C C8 1 -0.20096303 0.44529498 0.63300808 1
C C9 1 0.66459057 0.51274312 0.82353924 1
C C10 1 0.65106542 0.30312558 0.07000007 1
C C11 1 1.02650838 0.62910386 0.40133126 1
C C12 1 0.99745513 0.58434419 0.20737373 1
C C13 1 -0.25377257 0.35108738 0.25034546 1
| -154.1675 |
2,577 | C-34629-5612-62 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48210000
_cell_length_b 3.66821000
_cell_length_c 5.56945000
_cell_angle_alpha 109.22132000
_cell_angle_beta 102.88448000
_cell_angle_gamma 90.01268000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 46.52707525
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 1.06535961 0.35539786 0.37887743 1
C C1 1 0.56536671 0.59368292 0.37895910 1
C C2 1 0.18999202 0.21366919 0.62070201 1
C C3 1 0.29922849 0.58710890 0.84520559 1
C C4 1 -0.04442767 -0.01859953 0.15448910 1
C C5 1 0.79914421 0.82548423 0.84483694 1
C C6 1 0.69002672 0.97485379 0.62060905 1
C C7 1 0.45574791 0.74374903 0.15488507 1
| -154.245449 |
2,130 | C-50237-3905-37 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43196000
_cell_length_b 6.13274000
_cell_length_c 8.45384000
_cell_angle_alpha 73.18584000
_cell_angle_beta 81.68578000
_cell_angle_gamma 89.94244000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C18
_cell_volume 119.31556765
_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 0.77249474 1.17377456 0.54087912 1
C C1 1 0.13341378 0.06468817 0.81582079 1
C C2 1 0.03788846 -0.06500331 1.00055008 1
C C3 1 0.58803859 0.65367162 0.90584754 1
C C4 1 0.65655298 0.58258531 0.77111916 1
C C5 1 0.67848609 0.09725074 0.72886237 1
C C6 1 -0.03818144 0.29308981 1.14271716 1
C C7 1 0.39350402 0.77935104 0.28248730 1
C C8 1 1.19411895 0.54734595 0.69801003 1
C C9 1 0.26364336 0.48932360 0.55779122 1
C C10 1 0.33071506 0.91352951 0.40922399 1
C C11 1 0.88621956 0.61850958 0.29912032 1
C C12 1 -0.04249733 0.52223426 1.15900230 1
C C13 1 0.80918573 0.99618273 0.45263871 1
C C14 1 0.48712865 -0.03480948 1.09805515 1
C C15 1 0.80245593 0.44055475 0.47784487 1
C C16 1 0.47264104 0.19496035 1.12097746 1
C C17 1 0.04473993 0.68992014 0.99048232 1
| -154.076494 |
9,395 | C-141033-8048-14 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.28450000
_cell_length_b 3.25115000
_cell_length_c 4.22871000
_cell_angle_alpha 123.75678000
_cell_angle_beta 95.44122000
_cell_angle_gamma 99.06992000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 36.14664457
_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 1.05623363 0.57065701 0.88498072 1
C C1 1 0.84366093 1.02074950 0.12232965 1
C C2 1 0.41719392 0.93190282 0.88549246 1
C C3 1 0.78914198 0.13421328 0.50362226 1
C C4 1 0.47130116 0.81908483 0.50432713 1
C C5 1 0.20532839 0.38228986 0.12301079 1
| -154.193283 |
7,614 | C-172971-7940-37 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43156000
_cell_length_b 3.11766000
_cell_length_c 6.18613000
_cell_angle_alpha 100.04183000
_cell_angle_beta 91.28364000
_cell_angle_gamma 110.40111000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.10464674
_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 0.22997819 0.80605002 0.94212286 1
C C1 1 0.56305087 0.47205531 0.60888121 1
C C2 1 0.45343336 0.25234194 0.38626237 1
C C3 1 -0.21300473 -0.08043452 0.05286105 1
C C4 1 0.89661278 1.13927885 0.27547989 1
C C5 1 0.12006796 0.58557077 0.71961940 1
| -154.471103 |
6,571 | C-145335-4867-43 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.26857000
_cell_length_b 3.69002000
_cell_length_c 5.17447000
_cell_angle_alpha 101.46547000
_cell_angle_beta 108.29831000
_cell_angle_gamma 116.45407000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 48.65788047
_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 0.17612772 0.11338948 0.15134517 1
C C1 1 0.80623128 0.61392889 0.65168618 1
C C2 1 0.98235749 0.35404286 0.52363992 1
C C3 1 0.49282525 -0.08072244 0.28692254 1
C C4 1 0.61189872 0.85420316 1.02296170 1
C C5 1 0.43004159 0.41959587 0.78635367 1
C C6 1 0.35789463 0.54741316 0.38776111 1
C C7 1 0.29592342 1.04859853 0.88850040 1
| -154.132031 |
9,603 | C-152585-9341-20 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86172000
_cell_length_b 4.42341000
_cell_length_c 4.56063000
_cell_angle_alpha 90.80934000
_cell_angle_beta 69.91086000
_cell_angle_gamma 89.40770000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 73.14791748
_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 0.08805879 0.71204190 0.35692590 1
C C1 1 0.83558491 0.45637521 0.81609923 1
C C2 1 0.48356204 0.09441308 0.56708768 1
C C3 1 0.86551959 0.47835264 0.32375527 1
C C4 1 0.71188390 0.32440647 0.59796712 1
C C5 1 0.73605085 0.34967112 0.10733371 1
C C6 1 0.27781045 0.89739136 0.80315632 1
C C7 1 1.07649323 0.70021008 0.67947324 1
C C8 1 0.29376035 0.90840504 0.12127572 1
C C9 1 0.49551561 0.10545829 0.24451962 1
| -154.192492 |
7,379 | C-193936-350-40 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.51410000
_cell_length_b 4.67740000
_cell_length_c 5.70643000
_cell_angle_alpha 81.01882000
_cell_angle_beta 61.95164000
_cell_angle_gamma 77.10604000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 57.62754660
_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 0.54232786 0.16058250 0.60358022 1
C C1 1 0.01046568 0.74298841 0.34562327 1
C C2 1 0.42749150 0.90473022 0.79539571 1
C C3 1 0.40162580 0.20788914 0.10833208 1
C C4 1 0.68337687 0.67917503 0.17903032 1
C C5 1 0.92022698 0.39130127 0.03417068 1
C C6 1 0.73397624 0.62701923 0.63927371 1
C C7 1 0.23120925 0.44930552 0.72085598 1
C C8 1 0.98028243 0.07217353 0.36904403 1
C C9 1 0.74585570 0.92440784 0.96319190 1
| -154.152571 |
Subsets and Splits