Unnamed: 0
int64 2
10.1k
| material_id
stringlengths 12
16
| cif
stringlengths 939
1.86k
| energy_per_atom
float64 -154.56
-154.07
|
|---|---|---|---|
3,722 | C-141035-7356-19 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46115000
_cell_length_b 3.63290000
_cell_length_c 4.48654000
_cell_angle_alpha 106.39087000
_cell_angle_beta 95.35480000
_cell_angle_gamma 116.54417000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 33.28343366
_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 0.80578060 0.26910884 1.10452438 1
C C1 1 0.27549364 0.65699220 0.42730660 1
C C2 1 0.11441728 0.99584643 1.10460041 1
C C3 1 0.84366327 0.51612299 0.87106245 1
C C4 1 -0.03305810 -0.06978448 0.42726887 1
C C5 1 0.23770050 0.41027033 0.66031549 1
| -154.202528 |
5,205 | C-73617-587-3 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47372000
_cell_length_b 4.24596000
_cell_length_c 7.18945000
_cell_angle_alpha 72.40910000
_cell_angle_beta 80.04676000
_cell_angle_gamma 89.98890000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 70.78958288
_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 -0.24435001 0.69051434 0.26364590 1
C C1 1 0.47782359 0.32002586 0.82030714 1
C C2 1 0.13084846 0.27310563 0.51000258 1
C C3 1 0.15894554 0.95612301 0.45147130 1
C C4 1 0.24603578 0.48463163 0.28253861 1
C C5 1 0.81774225 1.05631282 0.13864062 1
C C6 1 0.93320743 0.12394502 -0.08789328 1
C C7 1 0.46042924 0.64772663 0.85921610 1
C C8 1 0.95421989 0.79711970 0.87228556 1
C C9 1 0.58918338 0.38572575 0.59448111 1
C C10 1 0.64988933 0.75087475 0.46931557 1
C C11 1 1.27575941 0.16797617 0.22375186 1
| -154.262674 |
3,410 | C-76032-8953-31 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.55630000
_cell_length_b 2.48416000
_cell_length_c 7.23225000
_cell_angle_alpha 80.07567000
_cell_angle_beta 60.73734000
_cell_angle_gamma 69.50675000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 52.21164176
_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 0.15327212 0.65081886 0.10279554 1
C C1 1 0.79398269 0.96559765 0.83258351 1
C C2 1 -0.09337541 0.65036758 0.35215385 1
C C3 1 0.66441209 0.46596776 0.96125195 1
C C4 1 0.89443291 0.28115974 0.10291169 1
C C5 1 1.13683365 0.46413585 0.49411195 1
C C6 1 0.64749331 0.28079465 0.35235203 1
C C7 1 0.00800343 0.96383291 0.62307918 1
| -154.15316 |
2,569 | C-193958-6227-20 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48828000
_cell_length_b 2.48746000
_cell_length_c 6.57587000
_cell_angle_alpha 79.08103000
_cell_angle_beta 67.77272000
_cell_angle_gamma 59.97751000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 32.62169896
_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 0.37697834 0.65932586 0.50784113 1
C C1 1 0.79393217 0.99257864 0.42432903 1
C C2 1 0.46095209 0.32584698 0.09080404 1
C C3 1 0.71053696 0.32598035 0.84081083 1
C C4 1 0.04443861 -0.00746857 0.17403013 1
C C5 1 0.12663922 0.65924664 0.75796404 1
| -154.542656 |
3,383 | C-96678-2884-32 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28205000
_cell_length_b 4.56494000
_cell_length_c 4.88253000
_cell_angle_alpha 77.90578000
_cell_angle_beta 91.27054000
_cell_angle_gamma 76.79855000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C14
_cell_volume 90.60960260
_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 0.63991890 0.78180180 0.57563397 1
C C1 1 0.88937293 0.54084687 0.63051884 1
C C2 1 0.40741107 0.25850005 0.32320564 1
C C3 1 0.60493582 0.18124184 1.09186862 1
C C4 1 0.60736261 0.11416319 0.59921969 1
C C5 1 0.31864169 0.75814479 0.47202766 1
C C6 1 0.40687126 0.22231636 0.83113432 1
C C7 1 0.21017010 0.56585250 0.73372675 1
C C8 1 0.12134359 0.06552001 0.88272849 1
C C9 1 0.22028923 0.72758396 0.96736881 1
C C10 1 0.92383819 1.14350242 0.11369023 1
C C11 1 0.92173420 0.20851477 0.60711199 1
C C12 1 0.31019570 0.59673856 0.23827405 1
C C13 1 0.12151983 0.10203529 0.37442525 1
| -154.194152 |
2,141 | C-126185-1493-27 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47871000
_cell_length_b 2.47779000
_cell_length_c 6.31154000
_cell_angle_alpha 101.30459000
_cell_angle_beta 90.01310000
_cell_angle_gamma 59.96906000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 32.68937102
_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 -0.02767552 0.26310587 0.41964391 1
C C1 1 0.89016898 0.42955277 0.67074119 1
C C2 1 0.42194263 0.37051802 0.08428697 1
C C3 1 0.11668654 -0.01848394 1.00121673 1
C C4 1 0.19719805 0.81771930 0.75412717 1
C C5 1 0.33459092 0.53987787 0.33532663 1
| -154.528513 |
427 | C-90849-4956-13 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42813000
_cell_length_b 4.86316000
_cell_length_c 6.94820000
_cell_angle_alpha 58.74905000
_cell_angle_beta 119.71506000
_cell_angle_gamma 120.07525000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 57.53577186
_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 0.78891639 0.86291376 0.81076673 1
C C1 1 0.78893757 0.36292158 0.81077351 1
C C2 1 0.45477487 0.52961475 0.81045858 1
C C3 1 0.21409452 0.60087901 0.30869479 1
C C4 1 0.54823604 -0.06582198 0.30900294 1
C C5 1 0.21407334 0.10087120 0.30868802 1
C C6 1 0.54823582 0.43418902 0.30899494 1
C C7 1 0.45477509 0.02960375 0.81046658 1
| -154.465844 |
9,554 | C-148275-4529-63 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.63273000
_cell_length_b 3.45818000
_cell_length_c 7.09490000
_cell_angle_alpha 80.60796000
_cell_angle_beta 71.82187000
_cell_angle_gamma 58.30873000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 72.05533468
_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 0.32351014 -0.00484019 0.73695384 1
C C1 1 0.62086599 -0.01963418 0.24180858 1
C C2 1 -0.16712584 0.51272037 0.15261373 1
C C3 1 0.53034663 0.18871390 0.81537425 1
C C4 1 0.94953737 -0.01900847 0.90033003 1
C C5 1 1.20503112 0.51336416 -0.01045524 1
C C6 1 0.23293047 0.99423224 0.40501910 1
C C7 1 0.61487504 0.51771961 0.65225824 1
C C8 1 0.60810870 0.33414738 0.07119765 1
C C9 1 0.41889249 0.51726714 0.48975713 1
C C10 1 0.83275307 0.18780634 0.32666751 1
C C11 1 0.12460113 0.30203530 0.57101248 1
| -154.1566 |
882 | C-72734-9855-22 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.49279000
_cell_length_b 4.66387000
_cell_length_c 7.22855000
_cell_angle_alpha 103.27594000
_cell_angle_beta 80.07096000
_cell_angle_gamma 89.99641000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C14
_cell_volume 80.49948381
_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 0.54817949 0.55025660 0.25146584 1
C C1 1 0.65699297 0.47455591 1.03506598 1
C C2 1 0.37882989 0.03108412 0.58559471 1
C C3 1 0.69998369 0.11359666 0.94974471 1
C C4 1 0.15876714 0.97324344 0.03088760 1
C C5 1 0.01746463 0.40953923 0.31424813 1
C C6 1 0.82094787 -0.01095237 0.70092150 1
C C7 1 0.18974402 0.61313267 0.97135662 1
C C8 1 0.50523229 0.90907490 0.33686401 1
C C9 1 0.82345386 0.68866024 0.69720357 1
C C10 1 0.04554530 1.05107428 0.25577255 1
C C11 1 -0.08681110 0.44498164 0.51809131 1
C C12 1 0.28939584 0.57490716 0.76696772 1
C C13 1 0.37774502 0.33144600 0.58854247 1
| -154.079309 |
4,026 | C-47674-9528-50 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.60069000
_cell_length_b 4.80397000
_cell_length_c 5.44080000
_cell_angle_alpha 63.23452000
_cell_angle_beta 59.97546000
_cell_angle_gamma 69.99917000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 71.91978765
_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 0.17576775 0.82946470 0.07706216 1
C C1 1 0.59060311 0.15148988 1.06142300 1
C C2 1 0.88628945 0.58307979 0.23131076 1
C C3 1 0.94920724 0.30541798 0.73909653 1
C C4 1 0.21585171 0.98645920 0.72857090 1
C C5 1 0.86514437 0.06634731 0.22734220 1
C C6 1 0.68002867 0.53710780 0.56394799 1
C C7 1 0.68354746 0.88111832 0.55568033 1
C C8 1 0.60236970 0.81159092 0.05778994 1
C C9 1 -0.06862532 0.80681226 0.74477747 1
C C10 1 0.13124670 0.31934265 0.10333041 1
C C11 1 0.19100356 0.48456418 0.76770351 1
| -154.22085 |
8,004 | C-72740-7131-5 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45052000
_cell_length_b 4.53277000
_cell_length_c 6.66777000
_cell_angle_alpha 63.89585000
_cell_angle_beta 68.39870000
_cell_angle_gamma 57.24763000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 55.09852594
_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 0.83116961 0.31480599 0.42320771 1
C C1 1 0.14261815 0.44864501 0.78957939 1
C C2 1 0.80294501 0.60403129 -0.00916023 1
C C3 1 -0.02401593 0.24692767 0.19312922 1
C C4 1 -0.07371806 0.20082224 0.78958419 1
C C5 1 0.60613317 0.70060925 0.42298058 1
C C6 1 0.37726778 0.13294668 0.55882331 1
C C7 1 0.68890515 -0.00085418 0.19304492 1
C C8 1 1.06237082 -0.15535563 0.99082894 1
C C9 1 0.92441662 0.74664039 0.55856717 1
| -154.113442 |
8,775 | C-50218-5829-30 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47806000
_cell_length_b 6.55328000
_cell_length_c 6.31386000
_cell_angle_alpha 94.28065000
_cell_angle_beta 101.31321000
_cell_angle_gamma 100.88418000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C18
_cell_volume 98.06617184
_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 0.77580868 0.18543363 0.29691073 1
C C1 1 0.90988712 0.21284402 0.54783637 1
C C2 1 0.69906944 0.37024861 -0.03841392 1
C C3 1 0.54140487 0.13906320 0.87852637 1
C C4 1 -0.12575489 0.80536031 0.87853703 1
C C5 1 0.03289472 0.03748285 0.96161067 1
C C6 1 0.83974609 0.39796952 0.21243254 1
C C7 1 0.06720115 0.44499353 0.63142914 1
C C8 1 0.10911499 0.85290134 0.29691770 1
C C9 1 0.57625901 0.54641133 0.54752690 1
C C10 1 0.50680961 0.73218649 0.21265991 1
C C11 1 0.40057003 0.11125722 0.63153781 1
C C12 1 0.44184363 0.51867343 0.29664828 1
C C13 1 0.36589095 0.70393319 0.96184870 1
C C14 1 0.73329355 0.77786417 0.63122311 1
C C15 1 0.24298317 0.88016459 0.54780595 1
C C16 1 1.17375233 0.06544955 0.21245005 1
C C17 1 0.20810105 0.47251672 0.87873656 1
| -154.534604 |
10,135 | C-13915-4927-32 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.04792000
_cell_length_b 4.20927000
_cell_length_c 4.21092000
_cell_angle_alpha 60.00756000
_cell_angle_beta 77.03703000
_cell_angle_gamma 63.41839000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 41.84399263
_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 -0.08034876 0.46302238 0.13722531 1
C C1 1 -0.07174012 0.12663132 0.47056413 1
C C2 1 0.92816574 0.79331336 0.13721079 1
C C3 1 0.91960519 0.79641719 0.47053465 1
C C4 1 -0.07194613 0.46005225 0.80383975 1
C C5 1 0.91967118 0.12969239 0.80390745 1
| -154.433775 |
6,967 | C-157713-6979-20 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42305000
_cell_length_b 4.17904000
_cell_length_c 5.74944000
_cell_angle_alpha 46.76996000
_cell_angle_beta 89.59561000
_cell_angle_gamma 89.63940000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 42.41775345
_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 0.93925939 0.12248266 0.52690277 1
C C1 1 -0.05991114 0.71737844 0.87260903 1
C C2 1 0.43968741 0.12302332 0.96723405 1
C C3 1 0.43919049 0.31147451 0.37342219 1
C C4 1 0.43839985 0.71658341 0.02756059 1
C C5 1 0.93925460 0.31088156 0.93305878 1
| -154.264882 |
7,284 | C-102868-8745-46 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.52922000
_cell_length_b 4.81518000
_cell_length_c 4.20531000
_cell_angle_alpha 88.73977000
_cell_angle_beta 107.13872000
_cell_angle_gamma 101.34090000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 47.94981056
_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 0.80396220 0.21584933 0.74763007 1
C C1 1 0.06734134 0.72112625 0.46404349 1
C C2 1 1.16177719 0.75042101 0.82360267 1
C C3 1 0.15857937 0.22078824 0.50912501 1
C C4 1 1.09594534 0.47411489 0.31064233 1
C C5 1 0.00505335 -0.03494424 0.29424234 1
C C6 1 0.04574882 0.47163983 -0.02786848 1
C C7 1 0.79709109 0.93622188 0.93170777 1
| -154.108243 |
5,685 | C-142789-7601-31 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45372000
_cell_length_b 3.35415000
_cell_length_c 7.43550000
_cell_angle_alpha 83.10297000
_cell_angle_beta 80.49608000
_cell_angle_gamma 68.55408000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 56.05749792
_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 0.46098088 0.44492697 0.34634527 1
C C1 1 0.14994788 0.68747947 0.72336922 1
C C2 1 0.02007712 0.76067805 0.91448295 1
C C3 1 0.83450701 0.60810162 0.43618824 1
C C4 1 0.70761313 0.00764803 0.29148641 1
C C5 1 0.45555006 0.79900395 0.00541903 1
C C6 1 0.71380500 0.65062744 0.63235175 1
C C7 1 0.33443082 0.84418327 0.20151974 1
| -154.206013 |
7,263 | C-134183-9440-51 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.59249000
_cell_length_b 3.59101000
_cell_length_c 4.07488000
_cell_angle_alpha 76.44179000
_cell_angle_beta 76.45929000
_cell_angle_gamma 86.98118000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 49.68307526
_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 -0.00718385 0.33416002 0.91839064 1
C C1 1 0.19092208 1.03168123 0.12495934 1
C C2 1 0.38161426 0.22272118 0.36617071 1
C C3 1 0.69090027 0.53162614 0.12496248 1
C C4 1 0.49278064 0.83411045 0.91843291 1
C C5 1 0.88164523 0.72273961 0.36616311 1
C C6 1 0.57973028 0.92027721 0.57278938 1
C C7 1 1.07980710 0.42034975 0.57275363 1
| -154.18462 |
4,424 | C-56522-2971-22 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43104000
_cell_length_b 5.74281000
_cell_length_c 5.62789000
_cell_angle_alpha 50.02154000
_cell_angle_beta 78.26244000
_cell_angle_gamma 91.59284000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 57.61840529
_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 -0.00946896 0.27512579 0.50813326 1
C C1 1 0.07327941 0.85761772 0.34169355 1
C C2 1 0.49054524 0.77531369 0.50810499 1
C C3 1 0.32346108 0.60822082 0.84157619 1
C C4 1 0.82326345 0.10702155 0.84180114 1
C C5 1 0.57330828 0.35793572 0.34164838 1
C C6 1 0.24032063 0.02475249 1.00823475 1
C C7 1 0.74052286 0.52595811 0.00802865 1
| -154.448829 |
1,488 | C-102864-296-6 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47640000
_cell_length_b 4.18426000
_cell_length_c 5.39670000
_cell_angle_alpha 112.82809000
_cell_angle_beta 117.33342000
_cell_angle_gamma 89.97902000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 44.69327648
_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 0.89900448 0.35755249 0.63713126 1
C C1 1 0.88856626 0.60153481 0.12534532 1
C C2 1 0.55410892 0.93470694 0.79197367 1
C C3 1 0.55400905 0.56525187 0.79202005 1
C C4 1 0.54361964 0.17941128 0.28035009 1
C C5 1 -0.10104433 -0.01262460 0.63701528 1
C C6 1 -0.11153361 0.23207974 0.12539170 1
C C7 1 0.54357083 0.80923419 0.28023410 1
| -154.40851 |
4,948 | C-184031-5230-34 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.38542000
_cell_length_b 3.39953000
_cell_length_c 5.29108000
_cell_angle_alpha 86.18535000
_cell_angle_beta 93.79405000
_cell_angle_gamma 137.45227000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 41.07238127
_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 0.25040038 1.15498866 0.03518746 1
C C1 1 0.73358089 0.67197731 0.90856552 1
C C2 1 0.70102761 0.70576493 0.63323957 1
C C3 1 0.87971450 0.52708217 0.43602042 1
C C4 1 0.10583056 0.29883704 0.50656570 1
C C5 1 0.28410446 0.12051598 0.31076732 1
| -154.160191 |
5,112 | C-172955-2457-50 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.24699000
_cell_length_b 4.77339000
_cell_length_c 4.63583000
_cell_angle_alpha 52.32300000
_cell_angle_beta 78.91902000
_cell_angle_gamma 67.25516000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C14
_cell_volume 100.71785592
_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 0.68853435 0.44479732 0.30748523 1
C C1 1 0.95402417 -0.07604279 0.22584930 1
C C2 1 0.54868896 0.73902713 -0.01997328 1
C C3 1 0.68838511 0.44422554 0.62727750 1
C C4 1 0.96018733 0.90888382 0.73411031 1
C C5 1 0.40892480 1.03667758 0.00598681 1
C C6 1 0.23305594 0.37910044 0.23978981 1
C C7 1 0.86356317 0.10072849 0.88364952 1
C C8 1 0.86339834 1.10079536 0.39444417 1
C C9 1 0.40869495 0.03578426 0.32595524 1
C C10 1 0.54904266 0.74206950 0.65304158 1
C C11 1 0.23293191 0.38012179 0.75047921 1
C C12 1 0.13570559 0.57145739 0.90048346 1
C C13 1 0.14316320 0.55655217 0.40801356 1
| -154.210927 |
6,248 | C-170384-6522-29 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47807000
_cell_length_b 2.47797000
_cell_length_c 6.31108000
_cell_angle_alpha 78.66733000
_cell_angle_beta 89.99917000
_cell_angle_gamma 59.96170000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 32.67306544
_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 0.25572449 0.86017515 0.65681054 1
C C1 1 0.11666111 0.13803131 0.23832656 1
C C2 1 0.47705894 0.41555799 0.32262886 1
C C3 1 0.56048718 0.24886405 0.57366245 1
C C4 1 0.34007351 0.69411010 0.90387755 1
C C5 1 0.03490688 0.30459410 -0.01277636 1
| -154.526528 |
3,738 | C-96688-5216-19 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48747000
_cell_length_b 4.30529000
_cell_length_c 4.30557000
_cell_angle_alpha 131.81527000
_cell_angle_beta 73.17446000
_cell_angle_gamma 106.80863000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 32.59385655
_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 0.56974373 1.01959082 0.53738613 1
C C1 1 0.23641040 0.68625749 0.87071946 1
C C2 1 0.06984453 0.76969581 0.28750900 1
C C3 1 0.73651120 0.43636248 0.62084234 1
C C4 1 -0.09692293 0.35292416 0.20405280 1
C C5 1 0.40317787 0.10302914 0.95417567 1
| -154.543219 |
7,242 | C-34621-7921-4 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.41975000
_cell_length_b 5.42988000
_cell_length_c 8.17975000
_cell_angle_alpha 99.90793000
_cell_angle_beta 89.41407000
_cell_angle_gamma 89.95392000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 105.86454028
_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 -0.01099427 0.48592211 0.33588082 1
C C1 1 0.99923496 0.70123468 0.24521538 1
C C2 1 0.51654519 0.94602870 0.08535224 1
C C3 1 0.02650282 0.30782637 1.01976945 1
C C4 1 0.47532939 0.84274205 0.68583482 1
C C5 1 0.48772006 0.36284922 0.35190501 1
C C6 1 1.01470087 0.57781459 1.04586242 1
C C7 1 1.47197771 0.42217494 0.70080478 1
C C8 1 0.51443358 0.69829168 0.98093016 1
C C9 1 0.97439641 0.31943064 0.64135450 1
C C10 1 -0.47304544 0.18732189 0.03586360 1
C C11 1 0.97713377 0.90671347 0.62011651 1
C C12 1 0.98116507 0.09532323 0.50959979 1
C C13 1 0.48616229 0.10233775 0.40181322 1
C C14 1 0.48292411 0.66834691 0.80137147 1
C C15 1 0.49866049 0.87529197 0.25649112 1
| -154.096316 |
6,836 | C-172933-8739-41 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.06211000
_cell_length_b 2.43057000
_cell_length_c 5.92001000
_cell_angle_alpha 78.48104000
_cell_angle_beta 95.06020000
_cell_angle_gamma 89.35988000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 42.98628519
_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 0.39087242 0.60916821 0.34757072 1
C C1 1 0.61642305 0.49789053 0.56879002 1
C C2 1 0.28308971 0.16455719 0.23545668 1
C C3 1 0.94975638 0.83122386 0.90212335 1
C C4 1 0.72420575 0.94250154 0.68090405 1
C C5 1 1.05753909 1.27583487 0.01423738 1
| -154.452461 |
2,703 | C-73623-520-6 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48761000
_cell_length_b 4.30345000
_cell_length_c 4.30422000
_cell_angle_alpha 99.59683000
_cell_angle_beta 90.00759000
_cell_angle_gamma 73.20424000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 43.43863426
_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 0.17919299 0.70467734 0.58606790 1
C C1 1 0.92911779 0.20464528 0.33609455 1
C C2 1 -0.25916842 0.57979025 0.39846145 1
C C3 1 0.49075638 0.07975819 0.14848809 1
C C4 1 0.99070891 0.07979395 0.64852814 1
C C5 1 0.42908216 0.20467214 0.83610581 1
C C6 1 0.67924046 0.70464158 0.08602786 1
C C7 1 0.24086721 0.57976339 0.89845018 1
| -154.54072 |
8,210 | C-96674-5773-1 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47674000
_cell_length_b 4.25667000
_cell_length_c 5.94539000
_cell_angle_alpha 111.00128000
_cell_angle_beta 102.03319000
_cell_angle_gamma 89.98357000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 57.04030705
_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 0.69069818 0.42529543 0.86592731 1
C C1 1 0.48670452 0.89515770 0.45923046 1
C C2 1 0.94734650 0.68102747 0.37895634 1
C C3 1 0.14942072 0.55843723 0.78483287 1
C C4 1 0.31623966 0.20284549 1.12175277 1
C C5 1 0.45316499 0.20172105 0.38786858 1
C C6 1 0.63004835 0.03706202 0.74454890 1
C C7 1 0.81614752 0.41854026 0.12210170 1
C C8 1 0.00965045 0.41419324 0.49981685 1
C C9 1 0.18655292 0.93625091 0.85588973 1
| -154.394931 |
6,696 | C-126136-4977-26 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48005000
_cell_length_b 3.68970000
_cell_length_c 4.83114000
_cell_angle_alpha 111.42867000
_cell_angle_beta 104.66923000
_cell_angle_gamma 109.76240000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 34.96361998
_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 0.58541412 0.82668847 0.80986422 1
C C1 1 0.54398062 0.24241609 0.31423811 1
C C2 1 -0.14001010 0.30011983 0.88577617 1
C C3 1 0.87604244 0.53918404 0.67898481 1
C C4 1 0.56015366 0.48141254 0.10712551 1
C C5 1 0.83477246 -0.04497097 0.18359458 1
| -154.307666 |
7,067 | C-152605-7685-31 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.60817000
_cell_length_b 4.64658000
_cell_length_c 4.53346000
_cell_angle_alpha 61.76946000
_cell_angle_beta 54.12978000
_cell_angle_gamma 74.91086000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 39.21480924
_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 0.48540615 0.30232050 0.32988704 1
C C1 1 0.97442849 0.62646589 0.66795975 1
C C2 1 0.11346427 0.30227259 0.70423956 1
C C3 1 0.28806095 0.85821535 0.23927726 1
C C4 1 0.79907369 0.07010799 0.13320410 1
C C5 1 0.60258124 0.62675798 0.04213900 1
| -154.068552 |
5,713 | C-113032-4206-57 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27488000
_cell_length_b 3.69711000
_cell_length_c 4.20531000
_cell_angle_alpha 111.47605000
_cell_angle_beta 119.58439000
_cell_angle_gamma 83.39209000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 53.60841158
_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 0.85892931 0.49489068 0.83110234 1
C C1 1 0.86245529 0.68170666 0.56375787 1
C C2 1 0.53713515 0.63348990 0.89871867 1
C C3 1 0.78026618 0.07940632 0.55308654 1
C C4 1 0.19702120 0.53271923 0.19816227 1
C C5 1 0.61599175 0.04928328 1.17627986 1
C C6 1 0.53375085 0.44775493 0.16664926 1
C C7 1 0.19863178 0.59304981 0.53105161 1
| -154.084639 |
9,462 | C-170896-9077-32 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48416000
_cell_length_b 3.55977000
_cell_length_c 6.77668000
_cell_angle_alpha 82.48444000
_cell_angle_beta 111.50707000
_cell_angle_gamma 110.52324000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 52.21502936
_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 0.74520870 0.24011768 0.39063318 1
C C1 1 0.57717767 0.86529801 0.91027778 1
C C2 1 0.94764840 0.60691753 0.91015651 1
C C3 1 0.32892237 0.86684858 0.66059990 1
C C4 1 0.69965162 0.60862724 0.66075029 1
C C5 1 0.53414740 0.23773751 0.18095382 1
C C6 1 0.90392369 0.23617922 0.05193018 1
C C7 1 0.37358046 0.23931983 0.51924645 1
| -154.15021 |
1,791 | C-134181-6850-45 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.50740000
_cell_length_b 3.41791000
_cell_length_c 6.83153000
_cell_angle_alpha 105.29060000
_cell_angle_beta 111.53217000
_cell_angle_gamma 68.47474000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 50.09592947
_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 1.00594403 0.98265315 0.27693871 1
C C1 1 0.67818795 0.31075564 0.11293495 1
C C2 1 0.00515979 -0.01730240 0.77691510 1
C C3 1 1.17799292 0.51905568 0.21680046 1
C C4 1 0.67757555 0.31080494 0.61292417 1
C C5 1 0.50496476 0.19099763 0.88078060 1
C C6 1 0.50557716 0.19094834 0.38079138 1
C C7 1 0.17720868 0.51910012 0.71677685 1
| -154.12109 |
7,777 | C-106089-2361-21 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.76612000
_cell_length_b 4.85542000
_cell_length_c 6.98941000
_cell_angle_alpha 73.64774000
_cell_angle_beta 68.52455000
_cell_angle_gamma 84.32449000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C22
_cell_volume 144.42613962
_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 0.18829686 0.31722116 0.01643137 1
C C1 1 0.03569473 0.77828724 0.86916883 1
C C2 1 0.92448880 0.47516109 -0.01515628 1
C C3 1 0.42581678 0.53063983 -0.01708236 1
C C4 1 0.80599192 0.38469836 0.69527271 1
C C5 1 0.35690879 0.83928576 0.85960118 1
C C6 1 0.01246311 0.61244922 0.56534941 1
C C7 1 0.70233842 0.26002563 0.58116942 1
C C8 1 0.36521477 0.16334983 0.28942559 1
C C9 1 1.34988297 0.00493998 0.50823132 1
C C10 1 0.81715842 0.86038775 1.09403244 1
C C11 1 0.71711347 0.55096353 0.19593601 1
C C12 1 0.06728411 0.17197067 0.25541977 1
C C13 1 0.70802299 0.35797895 -0.07888764 1
C C14 1 0.86495766 0.39086568 0.35331813 1
C C15 1 0.50449207 0.02672097 0.63499906 1
C C16 1 0.57711254 0.07161992 0.07974733 1
C C17 1 0.04110155 0.89751586 0.20091719 1
C C18 1 0.32011622 0.01626525 1.00935829 1
C C19 1 0.09992020 0.81154512 0.63723844 1
C C20 1 0.09587793 0.61041028 0.33930075 1
C C21 1 0.40388332 0.48896322 0.22071932 1
| -154.099087 |
2,125 | C-145315-3954-36 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.49938000
_cell_length_b 5.77821000
_cell_length_c 7.37205000
_cell_angle_alpha 106.20477000
_cell_angle_beta 77.65899000
_cell_angle_gamma 79.11038000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 96.30460181
_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 0.40634970 0.34640086 0.71419327 1
C C1 1 0.05358757 -0.04551954 0.90834344 1
C C2 1 0.11815651 0.42376151 0.92872889 1
C C3 1 -0.03491984 0.23189189 -0.00716027 1
C C4 1 0.42493506 0.70096759 0.47597258 1
C C5 1 0.22674831 -0.01981899 0.53030420 1
C C6 1 0.19015722 0.14859306 0.41054478 1
C C7 1 0.93483720 0.88868318 0.09695337 1
C C8 1 0.68064771 0.57112361 0.26484246 1
C C9 1 0.65401848 -0.11189950 0.77642082 1
C C10 1 0.90016518 0.64906433 1.09864127 1
C C11 1 -0.22344001 0.31730776 0.19481701 1
C C12 1 -0.12169239 0.64935547 0.58514455 1
C C13 1 -0.04393080 0.39496079 0.60557158 1
C C14 1 0.77118135 0.12120521 0.28260832 1
C C15 1 0.61557756 0.06056537 0.65330634 1
| -154.115494 |
902 | C-90856-6520-17 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.43957000
_cell_length_b 3.49320000
_cell_length_c 4.62131000
_cell_angle_alpha 68.18874000
_cell_angle_beta 89.83658000
_cell_angle_gamma 85.18131000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 51.34426786
_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 0.79815039 0.72215878 -0.03443309 1
C C1 1 0.73960023 0.97701637 0.62132645 1
C C2 1 -0.00397865 0.81655052 0.45962425 1
C C3 1 1.14013645 0.37783318 -0.02376908 1
C C4 1 0.48338217 0.32158334 0.48586349 1
C C5 1 0.42416897 0.57772948 1.14248131 1
C C6 1 0.08255366 -0.07959841 0.13263154 1
C C7 1 0.22729438 0.48073024 0.64895043 1
| -154.124366 |
4,505 | C-34621-7921-17 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.28172000
_cell_length_b 5.61416000
_cell_length_c 4.64060000
_cell_angle_alpha 110.44970000
_cell_angle_beta 90.02581000
_cell_angle_gamma 106.93236000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 76.13799528
_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 0.00917989 0.52628771 0.25544304 1
C C1 1 0.11536070 0.74582967 0.59662933 1
C C2 1 0.21940711 0.24530583 0.73717151 1
C C3 1 0.91948783 -0.02693159 0.59737242 1
C C4 1 0.55543962 0.85829143 0.77361492 1
C C5 1 0.75451404 0.63638709 0.08546762 1
C C6 1 0.75997168 0.90606161 0.27512676 1
C C7 1 0.60750305 1.02422916 0.11240535 1
C C8 1 0.48758698 0.36460477 0.57424439 1
C C9 1 0.58593399 0.29833962 0.25364203 1
C C10 1 0.33689874 0.41345771 0.07683623 1
C C11 1 0.75153587 0.63514888 0.76514251 1
| -154.116228 |
9,996 | C-41292-3626-3 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43024000
_cell_length_b 3.21259000
_cell_length_c 6.58267000
_cell_angle_alpha 59.13354000
_cell_angle_beta 100.99481000
_cell_angle_gamma 90.25561000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.03771585
_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 0.62277517 0.72379197 0.60882440 1
C C1 1 0.95627489 0.39164079 0.27574837 1
C C2 1 0.73336807 0.27884548 0.83056583 1
C C3 1 0.28943375 0.05747091 -0.05752928 1
C C4 1 0.40055960 0.61269973 0.16444597 1
C C5 1 0.06695802 0.94591462 0.49731750 1
| -154.448156 |
4,024 | C-9603-8567-13 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.64795000
_cell_length_b 4.78186000
_cell_length_c 4.44072000
_cell_angle_alpha 84.87038000
_cell_angle_beta 101.34284000
_cell_angle_gamma 112.02887000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 70.39560860
_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 1.04580690 0.65050019 0.19767621 1
C C1 1 0.75543047 0.36561062 0.65743477 1
C C2 1 0.35815744 0.82168444 0.71977661 1
C C3 1 0.14647750 0.54432661 0.52395008 1
C C4 1 0.85767838 0.87488536 0.22645178 1
C C5 1 0.36005948 0.33048013 0.47294046 1
C C6 1 0.37747221 0.36248103 0.11805384 1
C C7 1 0.06878891 1.00502890 0.54934252 1
C C8 1 0.75259913 0.37786086 1.01477459 1
C C9 1 0.95807130 0.14585686 0.02917080 1
C C10 1 0.40783385 0.70240472 0.06904901 1
C C11 1 0.78093481 1.05289106 0.70904842 1
| -154.149738 |
3,974 | C-13653-5752-53 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.53087000
_cell_length_b 6.03803000
_cell_length_c 6.48176000
_cell_angle_alpha 82.59350000
_cell_angle_beta 84.06946000
_cell_angle_gamma 78.26840000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 95.86877566
_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 0.27416706 0.42850633 0.63041853 1
C C1 1 0.05154768 0.66849670 0.91925835 1
C C2 1 0.49500660 0.97676965 0.56838350 1
C C3 1 0.57904823 0.54720667 0.02510945 1
C C4 1 0.36332952 0.15665615 0.39628477 1
C C5 1 0.29664810 0.26863058 0.82001878 1
C C6 1 0.29822003 0.78450262 0.32065824 1
C C7 1 -0.25964459 0.30400071 0.95376180 1
C C8 1 0.83916083 0.07019089 0.08687908 1
C C9 1 0.33419095 0.02398369 0.21660119 1
C C10 1 0.43319873 0.02030689 0.79050827 1
C C11 1 0.42314532 0.57278767 0.25701892 1
C C12 1 0.95034157 0.92616166 0.90659124 1
C C13 1 1.09231520 0.82908251 0.53498007 1
C C14 1 0.35951967 0.38334428 0.41610933 1
C C15 1 0.12941813 0.63657651 0.69079436 1
| -154.114458 |
6,757 | C-56491-7685-42 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43066000
_cell_length_b 4.20524000
_cell_length_c 8.69915000
_cell_angle_alpha 103.47368000
_cell_angle_beta 96.45211000
_cell_angle_gamma 90.10859000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 85.88716300
_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 0.54225348 0.18090240 0.30369433 1
C C1 1 0.12966358 0.39967502 0.63799149 1
C C2 1 0.37798338 0.64217264 -0.02954750 1
C C3 1 0.62968062 0.89967993 0.63799567 1
C C4 1 0.87801027 0.14217608 0.97045247 1
C C5 1 0.37799093 0.30985322 0.97125103 1
C C6 1 0.54239620 0.51384707 0.30296050 1
C C7 1 0.62996455 0.23266696 0.63735788 1
C C8 1 0.87801255 0.80984966 0.97124861 1
C C9 1 1.04224637 0.68090002 0.30370568 1
C C10 1 0.12993936 0.73267141 0.63734634 1
C C11 1 0.04239191 1.01386320 0.30296639 1
| -154.44664 |
5,081 | C-34633-9015-26 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42693000
_cell_length_b 6.53370000
_cell_length_c 6.32503000
_cell_angle_alpha 89.43073000
_cell_angle_beta 101.39009000
_cell_angle_gamma 56.79821000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 81.41187336
_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 0.50527696 1.00696863 0.70921552 1
C C1 1 0.14226271 0.55919943 0.65499154 1
C C2 1 -0.09237070 0.88813045 0.16302525 1
C C3 1 0.31781484 0.91133724 1.05117048 1
C C4 1 0.26931805 0.33274508 0.21473346 1
C C5 1 0.40476770 0.45993776 -0.12212146 1
C C6 1 0.36666906 0.01890985 0.46841064 1
C C7 1 0.09637684 -0.01730923 0.82114793 1
C C8 1 0.04545661 0.87549725 0.40364860 1
C C9 1 1.00941057 0.43020326 -0.00845939 1
C C10 1 0.92232151 0.26689286 0.32272293 1
C C11 1 0.48744596 0.62681663 0.54818988 1
| -154.232699 |
1,179 | C-177260-5773-21 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48142000
_cell_length_b 3.66711000
_cell_length_c 5.57391000
_cell_angle_alpha 109.30346000
_cell_angle_beta 102.85839000
_cell_angle_gamma 89.99594000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 46.51958767
_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 0.28707626 0.34607810 -0.04716401 1
C C1 1 0.55154461 0.87179220 0.48626802 1
C C2 1 1.05177777 0.11126229 0.48681539 1
C C3 1 0.78702178 0.10674452 0.95263345 1
C C4 1 0.39620366 0.71930881 0.17689973 1
C C5 1 0.66542550 0.72421725 0.71152278 1
C C6 1 0.16541784 0.48484460 0.71130461 1
C C7 1 0.89636509 0.95873474 0.17745494 1
| -154.244143 |
7,086 | C-13917-4320-7 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43202000
_cell_length_b 3.79706000
_cell_length_c 4.87031000
_cell_angle_alpha 94.87994000
_cell_angle_beta 74.59013000
_cell_angle_gamma 89.14443000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.16797087
_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 0.21249101 0.33529865 0.53159296 1
C C1 1 0.43355725 0.78190045 0.08902920 1
C C2 1 0.76689059 0.44856712 0.42236254 1
C C3 1 1.10022392 0.11523379 0.75569587 1
C C4 1 0.87915768 0.66863198 0.19825963 1
C C5 1 0.54582435 1.00196531 0.86492630 1
| -154.456548 |
3,225 | C-90837-7402-49 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.31965000
_cell_length_b 3.91841000
_cell_length_c 3.78579000
_cell_angle_alpha 91.93500000
_cell_angle_beta 84.03922000
_cell_angle_gamma 74.23819000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 47.03782790
_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 0.47383375 0.51454351 1.09026869 1
C C1 1 0.19755588 0.29905691 0.63498350 1
C C2 1 0.52723356 0.91671003 0.62662218 1
C C3 1 0.71510334 0.73732476 0.26286088 1
C C4 1 0.27730435 0.65970501 0.78130444 1
C C5 1 0.09913277 0.40578965 0.27307762 1
C C6 1 0.84752816 0.89805972 0.91610271 1
C C7 1 0.90008590 0.24957191 -0.03004002 1
| -154.084301 |
7,602 | C-148258-4740-18 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49686000
_cell_length_b 4.17359000
_cell_length_c 6.03014000
_cell_angle_alpha 82.05578000
_cell_angle_beta 98.09878000
_cell_angle_gamma 128.40286000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 87.61799991
_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 0.74420087 0.38268965 0.10960035 1
C C1 1 0.04659491 0.54735102 0.27211900 1
C C2 1 0.43317685 0.86622002 0.58348953 1
C C3 1 0.41970337 0.38505984 0.11185855 1
C C4 1 0.78665223 0.21304332 0.93849525 1
C C5 1 0.48569436 1.05151553 0.77472921 1
C C6 1 0.11181237 0.21158429 0.93606452 1
C C7 1 0.15937091 0.04486635 0.77046932 1
C C8 1 1.10141884 0.73887951 0.46062054 1
C C9 1 0.37248975 0.55350537 0.27680224 1
C C10 1 -0.06869599 -0.15600262 0.56948022 1
C C11 1 0.60091724 0.75511370 0.47754047 1
| -154.199335 |
8,493 | C-90815-4602-58 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43167000
_cell_length_b 4.24157000
_cell_length_c 6.61622000
_cell_angle_alpha 74.54098000
_cell_angle_beta 65.40275000
_cell_angle_gamma 93.99547000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 58.51911461
_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 0.03214826 0.86616301 0.89345698 1
C C1 1 0.69946908 0.20051412 0.22652288 1
C C2 1 0.94942918 0.45044023 0.47653124 1
C C3 1 0.28210320 0.11605123 0.14348622 1
C C4 1 0.78211948 0.61609167 0.64347712 1
C C5 1 0.44947476 -0.04951293 0.97650153 1
C C6 1 0.19947517 0.70055157 0.72651596 1
C C7 1 0.53211467 0.36608640 0.39348647 1
| -154.467918 |
1,430 | C-130503-1906-46 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48124000
_cell_length_b 3.68897000
_cell_length_c 4.83866000
_cell_angle_alpha 57.40325000
_cell_angle_beta 104.80067000
_cell_angle_gamma 109.66305000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 34.98324670
_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 1.01595808 0.57541657 0.46434835 1
C C1 1 0.55609663 0.15844008 0.96852870 1
C C2 1 0.33389154 -0.08058727 0.76182853 1
C C3 1 0.81445664 0.10181891 0.53976420 1
C C4 1 0.13463617 0.44617739 0.83767576 1
C C5 1 0.59418304 0.86294123 0.33342875 1
| -154.308465 |
2,133 | C-193928-6141-12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43136000
_cell_length_b 3.95722000
_cell_length_c 4.64560000
_cell_angle_alpha 83.72255000
_cell_angle_beta 74.68333000
_cell_angle_gamma 89.87522000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 42.83456615
_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 0.45905616 0.99296893 0.65213685 1
C C1 1 0.12661178 0.66235569 0.31716091 1
C C2 1 1.01357880 0.88026026 0.54221032 1
C C3 1 0.68103463 0.54872760 0.20751403 1
C C4 1 0.34746649 0.21540862 0.87422567 1
C C5 1 0.79289505 0.32792791 0.98432023 1
| -154.451433 |
1,260 | C-141055-6281-20 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48045000
_cell_length_b 4.83534000
_cell_length_c 3.68732000
_cell_angle_alpha 57.48062000
_cell_angle_beta 109.61272000
_cell_angle_gamma 104.77063000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 34.97260200
_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 0.38840312 0.86128219 0.90780618 1
C C1 1 0.81007041 0.99203180 0.62024295 1
C C2 1 0.13265524 0.28996935 0.96468741 1
C C3 1 0.61357483 0.06817084 0.14692660 1
C C4 1 0.35684855 0.49652102 0.20384072 1
C C5 1 0.93515345 0.36562890 0.49142914 1
| -154.308973 |
3,148 | C-92160-9421-34 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45269000
_cell_length_b 6.02411000
_cell_length_c 4.04374000
_cell_angle_alpha 131.04358000
_cell_angle_beta 89.99182000
_cell_angle_gamma 101.69943000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.40441787
_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 0.43235900 0.56516566 0.39306053 1
C C1 1 0.53980370 0.77999605 0.91979456 1
C C2 1 0.01065717 0.72144939 1.05039742 1
C C3 1 0.27255166 0.24286189 0.19708333 1
C C4 1 0.96082979 0.62333865 0.26222800 1
C C5 1 0.70232218 0.10253656 0.11700406 1
| -154.24345 |
9,139 | C-184048-1268-45 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.48495000
_cell_length_b 3.45381000
_cell_length_c 5.85359000
_cell_angle_alpha 83.09438000
_cell_angle_beta 63.00473000
_cell_angle_gamma 91.88156000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 62.01884259
_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 0.78935146 0.21136653 0.55216642 1
C C1 1 0.07367580 0.58829665 0.38986154 1
C C2 1 0.53478512 0.46603885 0.23305742 1
C C3 1 0.49702146 0.22104497 0.83587035 1
C C4 1 0.57524143 0.09058765 0.39078186 1
C C5 1 0.00920226 0.73668866 0.80815721 1
C C6 1 0.11863509 0.89333718 0.54328606 1
C C7 1 -0.14395074 0.78592738 0.23310439 1
C C8 1 0.14767053 0.93406903 0.95443982 1
C C9 1 0.66279280 0.45424959 0.95437881 1
| -154.259855 |
3,548 | C-148270-9360-10 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43215000
_cell_length_b 4.20423000
_cell_length_c 6.24652000
_cell_angle_alpha 65.27610000
_cell_angle_beta 84.00702000
_cell_angle_gamma 89.84442000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 57.64128539
_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 0.33943266 0.60249560 0.77112901 1
C C1 1 0.20625721 0.31476330 0.26975233 1
C C2 1 -0.16056734 0.10249560 0.77112901 1
C C3 1 0.33994189 0.27013164 0.77033762 1
C C4 1 0.70625721 0.81476330 0.26975233 1
C C5 1 0.70574798 0.14712726 0.27054372 1
C C6 1 0.20574798 0.64712726 0.27054372 1
C C7 1 0.83994189 0.77013164 0.77033762 1
| -154.456926 |
5,066 | C-126159-6870-6 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45856000
_cell_length_b 7.74567000
_cell_length_c 4.01447000
_cell_angle_alpha 63.40405000
_cell_angle_beta 90.00928000
_cell_angle_gamma 99.11343000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 67.27905458
_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 -0.18182603 0.84301932 0.98401635 1
C C1 1 0.20457457 0.61316693 -0.16371979 1
C C2 1 0.85936273 0.91862907 0.22311626 1
C C3 1 0.30262218 0.81188674 0.81879532 1
C C4 1 0.66155262 0.52780352 0.83432073 1
C C5 1 0.56108435 0.32785924 0.85655281 1
C C6 1 1.01003474 0.22094445 0.45237911 1
C C7 1 0.48802251 0.17839282 0.30401389 1
C C8 1 1.04578076 0.29630085 0.69149558 1
C C9 1 0.38028198 0.96175065 0.37101423 1
| -154.235544 |
4,364 | C-28213-8691-22 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43238000
_cell_length_b 4.24942000
_cell_length_c 5.99800000
_cell_angle_alpha 122.78587000
_cell_angle_beta 81.32851000
_cell_angle_gamma 122.44855000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.12110260
_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 0.70485026 0.06427121 0.24007856 1
C C1 1 0.70488612 0.73116631 0.57337630 1
C C2 1 0.70436055 0.39724855 0.90717032 1
C C3 1 0.37061567 0.61906198 1.01805545 1
C C4 1 0.37119007 0.28638766 0.35090590 1
C C5 1 0.37084822 0.95264958 0.68450046 1
| -154.435889 |
9,875 | C-189740-9333-36 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48147000
_cell_length_b 3.68938000
_cell_length_c 4.21813000
_cell_angle_alpha 75.10351000
_cell_angle_beta 89.92816000
_cell_angle_gamma 70.33867000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 34.98917289
_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 0.83118638 -0.06118065 0.87871341 1
C C1 1 0.09155742 0.42378211 0.44979375 1
C C2 1 0.63237276 0.33717777 0.95364301 1
C C3 1 1.05426577 0.49327424 0.08487003 1
C C4 1 0.31177847 0.97853163 0.65636581 1
C C5 1 0.51300019 0.58101591 0.58047240 1
| -154.310242 |
7,564 | C-136243-305-3 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43049000
_cell_length_b 3.50864000
_cell_length_c 5.21754000
_cell_angle_alpha 87.38896000
_cell_angle_beta 102.88020000
_cell_angle_gamma 90.54697000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.32911457
_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 0.79221190 0.28003617 0.30232260 1
C C1 1 0.90249934 0.50217679 0.52556740 1
C C2 1 0.45935040 0.61099149 0.63690568 1
C C3 1 0.23552880 0.17064731 0.19102711 1
C C4 1 0.56981667 0.83446181 0.85937909 1
C C5 1 0.12656439 -0.05582608 0.97056091 1
| -154.445664 |
2,706 | C-193928-6141-7 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46278000
_cell_length_b 3.39593000
_cell_length_c 5.30003000
_cell_angle_alpha 85.45313000
_cell_angle_beta 89.99743000
_cell_angle_gamma 68.70325000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 41.14974939
_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 0.19672370 0.34896334 0.64443653 1
C C1 1 0.15851994 0.41726796 0.36877632 1
C C2 1 0.64390802 0.44604223 0.24204988 1
C C3 1 0.02158397 0.70089322 0.83960171 1
C C4 1 0.61619019 0.51064961 -0.03333581 1
C C5 1 0.79320307 0.15656654 0.76983536 1
| -154.162109 |
551 | C-80186-3462-52 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.39988000
_cell_length_b 5.23009000
_cell_length_c 3.39894000
_cell_angle_alpha 63.25940000
_cell_angle_beta 93.86324000
_cell_angle_gamma 63.25179000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 45.35540824
_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 0.64335239 0.44082564 0.11401982 1
C C1 1 0.12425384 0.44094181 0.63319163 1
C C2 1 0.06953717 0.20587199 0.54026250 1
C C3 1 0.55047325 0.20581137 1.05937446 1
C C4 1 0.89701297 0.99559398 0.88664598 1
C C5 1 0.29692407 0.65085304 0.28672641 1
C C6 1 0.54302229 -0.00742284 0.53303464 1
C C7 1 0.65023082 0.65440211 0.64014467 1
| -154.328056 |
2,680 | C-113090-9522-35 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46576000
_cell_length_b 3.20117000
_cell_length_c 7.40032000
_cell_angle_alpha 88.12013000
_cell_angle_beta 80.43637000
_cell_angle_gamma 67.35660000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 53.13009167
_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 0.57456019 0.62772370 0.59291751 1
C C1 1 0.84901815 0.65865565 1.01635450 1
C C2 1 0.30667496 1.00422091 0.75157577 1
C C3 1 0.12939273 0.62685076 0.48524796 1
C C4 1 0.66994072 0.28008824 0.75030926 1
C C5 1 0.40356196 0.65619710 0.90865933 1
C C6 1 0.76118431 0.65231989 0.20108579 1
C C7 1 0.21407618 0.64553883 0.30080690 1
| -154.264793 |
6,055 | C-177244-4718-35 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.33374000
_cell_length_b 4.70520000
_cell_length_c 4.68306000
_cell_angle_alpha 104.54878000
_cell_angle_beta 110.84075000
_cell_angle_gamma 44.83160000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 48.40128544
_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 0.05831004 0.92349363 0.15829384 1
C C1 1 0.65666467 0.86319540 0.99187645 1
C C2 1 0.69561053 0.14827447 0.64168967 1
C C3 1 0.72927997 0.57061872 0.14519417 1
C C4 1 0.68022797 0.82196862 0.66123572 1
C C5 1 -0.03185967 0.18980078 -0.02768246 1
C C6 1 0.05145665 1.08825491 0.47510322 1
C C7 1 0.02992095 0.44107328 0.48821498 1
| -154.146544 |
6,468 | C-141047-6434-35 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47535000
_cell_length_b 3.72265000
_cell_length_c 4.24749000
_cell_angle_alpha 64.03580000
_cell_angle_beta 90.00742000
_cell_angle_gamma 89.95058000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.18952363
_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 0.45036530 0.26651486 0.13941147 1
C C1 1 0.95016525 0.31263411 0.63853889 1
C C2 1 -0.04946208 0.72112334 0.63854434 1
C C3 1 0.95038805 0.15566666 0.36054102 1
C C4 1 0.45040450 0.10998067 0.86108179 1
C C5 1 0.45070869 0.70146005 0.86139899 1
| -154.291228 |
7,058 | C-79932-2785-31 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46122000
_cell_length_b 9.30263000
_cell_length_c 6.54270000
_cell_angle_alpha 61.60344000
_cell_angle_beta 90.19374000
_cell_angle_gamma 74.53503000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C20
_cell_volume 125.49856444
_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 0.47720582 0.50305983 0.42350267 1
C C1 1 1.01496557 0.47486949 0.12280846 1
C C2 1 0.26164289 0.73400665 0.83236033 1
C C3 1 0.96363295 0.52446094 0.72724356 1
C C4 1 -0.14844889 0.14414381 0.76921434 1
C C5 1 0.98994609 0.48921122 0.33049641 1
C C6 1 0.38968120 0.10612144 0.70221935 1
C C7 1 0.35882874 0.13901755 0.29521264 1
C C8 1 0.48134787 1.01483592 0.56244170 1
C C9 1 0.67530801 0.82860053 0.30875085 1
C C10 1 0.09560696 0.90241603 0.59341935 1
C C11 1 0.21380846 0.78473235 0.02102229 1
C C12 1 0.69769289 0.80220259 0.11417722 1
C C13 1 0.77673373 0.21984639 0.92648066 1
C C14 1 0.87330251 0.62021318 0.87151052 1
C C15 1 0.42904375 0.55632191 0.58852225 1
C C16 1 0.10743639 0.89544992 0.35652462 1
C C17 1 0.90710426 0.09051759 0.20231068 1
C C18 1 0.16763532 0.32725528 0.90773943 1
C C19 1 0.17495148 0.32169879 0.13696980 1
| -154.123747 |
9,444 | C-170898-6159-57 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16570000
_cell_length_b 5.80751000
_cell_length_c 5.94249000
_cell_angle_alpha 74.68641000
_cell_angle_beta 101.12790000
_cell_angle_gamma 121.70095000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 117.71315210
_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 0.54400411 0.31699162 -0.01651377 1
C C1 1 0.21834664 0.65893843 -0.02699590 1
C C2 1 0.56773310 0.75607806 0.12798362 1
C C3 1 0.26641018 0.10350250 0.13505163 1
C C4 1 0.55339092 0.62900757 0.37231429 1
C C5 1 0.18757002 0.41544389 0.43599891 1
C C6 1 0.50913185 0.41437126 0.75671928 1
C C7 1 0.48469260 0.97666117 0.61288410 1
C C8 1 0.78633277 0.62864173 0.60581709 1
C C9 1 0.15178192 0.28453025 0.66208497 1
C C10 1 0.15905612 0.75703847 0.72061463 1
C C11 1 0.90074341 0.44798236 0.07899374 1
C C12 1 0.83417749 0.07344142 0.76812882 1
C C13 1 0.49914406 0.10437358 0.36915906 1
C C14 1 0.86462713 0.31859686 0.30581505 1
C C15 1 0.89353558 -0.02480276 0.01969409 1
| -154.1034 |
9,348 | C-34631-1494-20 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.44533000
_cell_length_b 4.76121000
_cell_length_c 6.03528000
_cell_angle_alpha 88.57482000
_cell_angle_beta 94.84799000
_cell_angle_gamma 84.09521000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 69.60430998
_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 0.34620150 1.04125806 0.02713786 1
C C1 1 -0.05077320 0.18804101 0.34952444 1
C C2 1 0.71623205 0.93469708 0.66080700 1
C C3 1 0.34790171 0.55820556 0.83752989 1
C C4 1 0.34832701 0.37173693 0.03291527 1
C C5 1 0.85496383 0.69606700 0.28278988 1
C C6 1 0.81722074 0.66463454 0.52053187 1
C C7 1 0.49609351 0.19349522 0.50055825 1
C C8 1 0.87960675 0.42912616 0.17900560 1
C C9 1 1.28186175 -0.11535266 0.81300490 1
C C10 1 0.38602194 0.48902954 0.60334944 1
C C11 1 0.88887210 0.96599766 0.17383540 1
| -154.078806 |
9,153 | C-13927-8536-5 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42644000
_cell_length_b 5.84422000
_cell_length_c 4.22834000
_cell_angle_alpha 133.69742000
_cell_angle_beta 90.01993000
_cell_angle_gamma 89.98697000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.35141099
_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 0.78797427 0.81609879 0.32310262 1
C C1 1 0.28798284 0.65915275 0.18843448 1
C C2 1 0.28780721 0.24926033 0.18914412 1
C C3 1 -0.21213666 0.16559120 0.61169196 1
C C4 1 0.78782775 0.22615518 0.32282250 1
C C5 1 1.28794039 0.30970856 0.90011602 1
| -154.313045 |
6,630 | C-40114-7976-14 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.80223000
_cell_length_b 4.02259000
_cell_length_c 4.86571000
_cell_angle_alpha 64.88923000
_cell_angle_beta 72.19087000
_cell_angle_gamma 61.40563000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.24057321
_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 0.49744105 0.08408645 1.07816298 1
C C1 1 0.87831588 0.70316374 0.07863786 1
C C2 1 0.43933871 0.64635904 0.57861265 1
C C3 1 0.22912497 0.05044828 0.38856604 1
C C4 1 0.28730544 0.48801991 0.88812062 1
C C5 1 0.84798646 0.43144138 0.38794735 1
| -154.095293 |
864 | C-57109-5472-22 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.00840000
_cell_length_b 3.55523000
_cell_length_c 3.28790000
_cell_angle_alpha 103.46816000
_cell_angle_beta 100.52521000
_cell_angle_gamma 112.47643000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 50.14702742
_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 1.12687256 0.96778518 0.38991516 1
C C1 1 -0.15610141 0.26183451 0.78776210 1
C C2 1 0.58342092 0.51977842 0.25233676 1
C C3 1 0.29374842 0.78757935 0.71594030 1
C C4 1 0.83450356 0.59121604 0.11104492 1
C C5 1 0.09576623 0.33430554 0.64962946 1
C C6 1 0.38518014 0.06748814 0.18599451 1
C C7 1 0.55233238 0.88573162 0.51277239 1
| -154.070441 |
3,116 | C-91024-9777-45 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.54303000
_cell_length_b 4.14380000
_cell_length_c 10.11736000
_cell_angle_alpha 92.57935000
_cell_angle_beta 75.38928000
_cell_angle_gamma 89.18881000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C18
_cell_volume 103.02667008
_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 1.10867773 0.70407395 0.51063996 1
C C1 1 0.58646040 0.83062589 0.99206844 1
C C2 1 0.35158931 0.52696194 0.25150728 1
C C3 1 0.39047940 0.17134522 0.63146660 1
C C4 1 0.04140612 0.67565299 0.04867855 1
C C5 1 0.44908564 0.40972817 0.83686973 1
C C6 1 0.14667781 0.33787673 0.98213705 1
C C7 1 0.15055481 0.51788367 0.63597387 1
C C8 1 0.71361461 0.18969701 0.39494545 1
C C9 1 0.86855835 0.04949722 0.24497675 1
C C10 1 0.58540461 -0.06520133 0.50687920 1
C C11 1 0.43032288 0.19535778 0.18515744 1
C C12 1 0.89315954 0.69545924 0.20702824 1
C C13 1 0.67812427 0.73542987 0.84467151 1
C C14 1 0.79943523 0.24802483 0.70561106 1
C C15 1 1.20624459 0.42051771 0.39849337 1
C C16 1 0.23390236 0.67700087 0.76943712 1
C C17 1 0.58696073 0.17627655 1.03158278 1
| -154.069138 |
9,902 | C-184046-597-2 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48227000
_cell_length_b 4.58131000
_cell_length_c 3.74100000
_cell_angle_alpha 90.01977000
_cell_angle_beta 90.00358000
_cell_angle_gamma 122.85997000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.73593988
_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 0.96410052 0.84907315 0.65423586 1
C C1 1 0.46423080 0.84923400 0.42498779 1
C C2 1 0.75944895 0.14473321 0.15807861 1
C C3 1 0.66826404 0.55437447 0.92142623 1
C C4 1 0.25937351 0.14473341 0.92149125 1
C C5 1 0.16831107 0.55435015 0.15786246 1
| -154.157859 |
4,083 | C-193920-1389-14 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48752000
_cell_length_b 3.51771000
_cell_length_c 4.30421000
_cell_angle_alpha 114.11990000
_cell_angle_beta 73.20399000
_cell_angle_gamma 90.02176000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 32.60871456
_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 0.42397699 0.95639981 0.95973421 1
C C1 1 0.92424845 0.20592636 0.95952991 1
C C2 1 0.59108955 0.53914532 0.62615910 1
C C3 1 0.25770527 0.87252984 0.29288020 1
C C4 1 1.09079942 0.28969971 0.62639434 1
C C5 1 0.75745343 0.62307556 0.29311695 1
| -154.545257 |
6,240 | C-113030-1519-25 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47343000
_cell_length_b 4.28161000
_cell_length_c 4.80252000
_cell_angle_alpha 116.48457000
_cell_angle_beta 104.90662000
_cell_angle_gamma 90.01639000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 43.59982575
_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 1.34792878 0.35396270 0.21245013 1
C C1 1 0.90989397 0.25012073 0.33829190 1
C C2 1 0.66004769 0.66643239 0.83830305 1
C C3 1 0.59790323 0.93692527 0.71245989 1
C C4 1 0.16021181 0.16650327 0.83838128 1
C C5 1 0.84775352 0.85390797 0.21239942 1
C C6 1 0.40980702 0.75018613 0.33834780 1
C C7 1 0.09779110 0.43685754 0.71238562 1
| -154.51877 |
9,184 | C-172947-5402-47 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.62360000
_cell_length_b 3.87891000
_cell_length_c 4.83169000
_cell_angle_alpha 76.25344000
_cell_angle_beta 67.86334000
_cell_angle_gamma 45.42243000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 44.77117357
_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 0.25841709 0.67922784 0.47028527 1
C C1 1 0.87612727 -0.31959097 0.47066329 1
C C2 1 0.22129795 0.68071379 0.77921080 1
C C3 1 0.60353175 0.67971993 0.77872004 1
C C4 1 0.81759930 0.67971797 -0.02981357 1
C C5 1 0.66205475 0.68028864 0.27926286 1
| -154.13077 |
6,588 | C-141049-5998-36 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42991000
_cell_length_b 2.42990000
_cell_length_c 8.45773000
_cell_angle_alpha 94.50843000
_cell_angle_beta 94.02742000
_cell_angle_gamma 59.98088000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.07793198
_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 0.36971805 0.87527654 0.21240904 1
C C1 1 0.65758718 0.96870475 0.87825363 1
C C2 1 0.03576392 0.54242156 0.21238186 1
C C3 1 0.71827538 0.32478964 0.54448067 1
C C4 1 0.38546876 -0.00908090 0.54438546 1
C C5 1 0.32484402 0.63567422 0.87859644 1
| -154.459792 |
7,900 | C-76040-1153-38 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47661000
_cell_length_b 4.84566000
_cell_length_c 4.80887000
_cell_angle_alpha 68.01357000
_cell_angle_beta 90.25164000
_cell_angle_gamma 59.82005000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 44.90431573
_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 0.11829118 0.31414913 0.82808508 1
C C1 1 0.48853788 -0.05586197 0.82806029 1
C C2 1 0.23316581 0.70028797 0.31655482 1
C C3 1 -0.06004758 0.49241561 0.47194699 1
C C4 1 0.19538815 0.73634029 -0.01689411 1
C C5 1 1.31039311 0.12233550 0.47193769 1
C C6 1 -0.13819842 0.06989808 0.31641213 1
C C7 1 0.56670456 0.36686368 0.98320881 1
| -154.421069 |
5,108 | C-141049-5998-14 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46127000
_cell_length_b 4.91532000
_cell_length_c 3.35624000
_cell_angle_alpha 102.46581000
_cell_angle_beta 104.45965000
_cell_angle_gamma 114.57226000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 33.31734882
_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 0.94682823 0.04186434 0.94991254 1
C C1 1 0.38820805 0.27505915 0.42925415 1
C C2 1 0.36517745 0.04164498 0.67578723 1
C C3 1 1.09943432 0.48588679 0.53510666 1
C C4 1 0.54353040 0.71991792 0.01581735 1
C C5 1 0.12435084 0.71965473 0.28876047 1
| -154.206721 |
6,265 | C-73667-436-50 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.51027000
_cell_length_b 3.42747000
_cell_length_c 6.53003000
_cell_angle_alpha 82.62679000
_cell_angle_beta 84.44289000
_cell_angle_gamma 87.43275000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 77.50752524
_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 0.54231721 0.94339708 0.49243906 1
C C1 1 0.48840389 0.18757894 0.14386314 1
C C2 1 1.04871986 0.44912116 0.47363311 1
C C3 1 0.74144337 0.12485090 0.81956702 1
C C4 1 0.86630225 0.08242678 0.60483710 1
C C5 1 0.72068824 0.64159893 0.35851171 1
C C6 1 0.75750361 0.87790678 0.15448495 1
C C7 1 0.18290246 0.75596492 0.61264195 1
C C8 1 0.20176697 0.62157409 0.84241122 1
C C9 1 0.45981664 0.34278859 0.92832893 1
C C10 1 0.41626529 0.31362619 0.35460353 1
C C11 1 0.92490259 0.84128832 0.95286147 1
| -154.129789 |
5,997 | C-13923-8552-20 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.49092000
_cell_length_b 3.59409000
_cell_length_c 4.35082000
_cell_angle_alpha 84.29928000
_cell_angle_beta 106.63333000
_cell_angle_gamma 110.30245000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.00263266
_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 0.93061882 0.84840764 0.33677453 1
C C1 1 0.01245725 0.21802077 0.13116793 1
C C2 1 0.53662949 0.84840438 0.54922293 1
C C3 1 0.64132034 0.47716402 0.13109958 1
C C4 1 0.82254458 0.21794412 0.75485757 1
C C5 1 0.45300122 0.47741188 0.75484925 1
| -154.195127 |
3,400 | C-142761-8059-15 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.52977000
_cell_length_b 4.82371000
_cell_length_c 7.16027000
_cell_angle_alpha 102.01608000
_cell_angle_beta 84.09621000
_cell_angle_gamma 96.02427000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 118.17320463
_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 0.59946232 0.22703113 0.28383761 1
C C1 1 0.68851500 0.10519856 0.77413426 1
C C2 1 1.22927321 1.03447189 0.56073294 1
C C3 1 0.28644378 0.51309488 0.76009587 1
C C4 1 0.72497572 0.95570488 0.18931544 1
C C5 1 0.63686583 0.73924299 0.29057422 1
C C6 1 0.95425788 0.91701834 1.01426618 1
C C7 1 0.81928797 0.96795572 0.60074970 1
C C8 1 0.09292520 0.65236223 -0.06312303 1
C C9 1 -0.01342176 0.15571811 0.91405356 1
C C10 1 0.31070039 0.19586109 0.76912901 1
C C11 1 -0.04081124 0.43697045 0.03694701 1
C C12 1 0.36598693 0.54123689 0.57303922 1
C C13 1 0.37860731 0.26762842 0.45359403 1
C C14 1 0.49628929 0.80235091 0.49437707 1
C C15 1 0.74233258 0.47151999 0.20794701 1
| -154.112588 |
2,930 | C-142763-5042-24 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45107000
_cell_length_b 5.00185000
_cell_length_c 7.59497000
_cell_angle_alpha 85.08009000
_cell_angle_beta 84.57012000
_cell_angle_gamma 100.59013000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 90.60908059
_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 0.63231679 -0.02357915 0.07924396 1
C C1 1 0.33610204 0.69510024 0.43819027 1
C C2 1 0.75738182 0.36672298 0.28316113 1
C C3 1 0.70228135 0.15426477 0.18075713 1
C C4 1 0.00494930 0.44027046 0.81773799 1
C C5 1 0.91034670 1.01638996 0.59918272 1
C C6 1 0.57688771 0.76228998 0.97880773 1
C C7 1 0.43477525 0.12201956 0.65385764 1
C C8 1 0.05237962 0.65467041 0.92566837 1
C C9 1 0.86245939 0.80298512 0.49058522 1
C C10 1 0.48017236 0.33438343 0.76342119 1
C C11 1 0.28249335 0.47475525 0.33554234 1
| -154.139377 |
9,394 | C-13663-1651-57 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43257000
_cell_length_b 3.08731000
_cell_length_c 7.70373000
_cell_angle_alpha 91.99547000
_cell_angle_beta 89.83393000
_cell_angle_gamma 89.54048000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 57.81852826
_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 0.14257448 0.55620662 0.82539533 1
C C1 1 0.64263326 0.63994571 0.74162160 1
C C2 1 0.14273588 0.04915127 0.32424339 1
C C3 1 0.14254538 0.37871508 -0.01021393 1
C C4 1 0.64249855 0.29606300 0.07363995 1
C C5 1 0.64271702 0.12753180 0.23959805 1
C C6 1 0.64278085 0.81304188 0.57652449 1
C C7 1 1.14279908 0.89173413 0.49181431 1
| -154.459995 |
6,067 | C-189738-7344-28 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42972000
_cell_length_b 2.43041000
_cell_length_c 8.46815000
_cell_angle_alpha 98.25943000
_cell_angle_beta 90.25149000
_cell_angle_gamma 59.98701000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 42.71887180
_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 0.12532992 0.22936238 0.82317864 1
C C1 1 0.81826083 0.71631628 0.48892739 1
C C2 1 0.68253621 0.11792662 0.15125751 1
C C3 1 0.01552259 0.45145682 0.15118456 1
C C4 1 0.45888757 0.56261422 0.82313203 1
C C5 1 1.15121709 0.05020918 0.48957827 1
| -154.455695 |
10,066 | C-136221-5891-28 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.54750000
_cell_length_b 3.54514000
_cell_length_c 6.88311000
_cell_angle_alpha 54.56804000
_cell_angle_beta 79.11614000
_cell_angle_gamma 60.59887000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 60.88687635
_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 0.31730203 0.62794558 0.30371529 1
C C1 1 -0.33809314 0.38765917 0.50289999 1
C C2 1 0.20437498 0.47419185 0.80144245 1
C C3 1 0.09931507 0.27857065 0.40446647 1
C C4 1 0.39839173 0.92919052 0.87910551 1
C C5 1 0.70322266 0.84345909 0.70177888 1
C C6 1 1.04759395 0.22897271 0.20389798 1
C C7 1 1.26887302 0.49487458 1.00255086 1
C C8 1 0.45446544 0.72677996 0.60099232 1
C C9 1 0.58109565 0.49901840 0.12657795 1
| -154.126348 |
5,425 | C-107734-9364-31 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43019000
_cell_length_b 5.78131000
_cell_length_c 6.70861000
_cell_angle_alpha 78.70680000
_cell_angle_beta 111.56964000
_cell_angle_gamma 90.31741000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 85.72771130
_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 0.95180544 0.32977219 0.99364709 1
C C1 1 0.17619953 0.21987865 0.21609380 1
C C2 1 1.28611132 0.66269964 0.32706832 1
C C3 1 0.78598148 0.16283521 0.32710121 1
C C4 1 0.00950459 0.05351201 0.54973979 1
C C5 1 0.84246590 0.88729635 0.88345854 1
C C6 1 0.45169391 0.82985937 0.99366617 1
C C7 1 0.67629303 0.71982404 0.21607161 1
C C8 1 1.11975371 0.49666643 0.66080139 1
C C9 1 0.61954135 -0.00311612 0.66086310 1
C C10 1 0.34261936 0.38715669 0.88342550 1
C C11 1 0.50972189 0.55332556 0.54968237 1
| -154.452743 |
3,376 | C-145346-824-17 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.70069000
_cell_length_b 4.20465000
_cell_length_c 4.28473000
_cell_angle_alpha 60.28709000
_cell_angle_beta 82.24178000
_cell_angle_gamma 68.29941000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 53.70479403
_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 0.14765290 -0.04057964 0.28877901 1
C C1 1 0.33360206 0.22704351 0.29077970 1
C C2 1 0.23453788 0.92737914 -0.04849303 1
C C3 1 0.77594022 0.57296889 0.53410509 1
C C4 1 0.74823762 0.94953483 0.36951343 1
C C5 1 0.29389551 0.59447380 -0.04705159 1
C C6 1 0.19132469 0.29566061 0.61332443 1
C C7 1 0.37562751 0.56425796 0.61492765 1
| -154.08331 |
3,493 | C-189742-1338-2 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.24662000
_cell_length_b 4.83653000
_cell_length_c 3.63583000
_cell_angle_alpha 67.75120000
_cell_angle_beta 114.81926000
_cell_angle_gamma 120.04634000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.81158290
_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 0.44715249 0.55812081 0.02630806 1
C C1 1 0.44661680 0.55899864 0.64275332 1
C C2 1 0.44932546 0.86840638 0.98870970 1
C C3 1 0.44838040 0.05743512 0.58631500 1
C C4 1 0.44808995 0.36912600 0.42868319 1
C C5 1 0.44927660 0.86744465 0.37203553 1
| -154.132658 |
6,863 | C-189736-8326-17 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.62396000
_cell_length_b 3.66397000
_cell_length_c 4.68198000
_cell_angle_alpha 67.03355000
_cell_angle_beta 73.67772000
_cell_angle_gamma 90.21418000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 39.44575864
_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 0.92792180 0.50466139 0.23748463 1
C C1 1 1.08734590 0.54089641 0.91368381 1
C C2 1 0.92618969 0.87902727 0.23796622 1
C C3 1 0.20281282 -0.03027942 0.68231523 1
C C4 1 1.08746189 0.16619582 -0.08610337 1
C C5 1 -0.18745080 0.07651613 0.46946857 1
| -154.077784 |
2,714 | C-176677-5553-23 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47195000
_cell_length_b 3.59931000
_cell_length_c 7.24200000
_cell_angle_alpha 104.46270000
_cell_angle_beta 100.05308000
_cell_angle_gamma 90.04650000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 61.36783581
_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 0.96515895 0.71172271 0.12411823 1
C C1 1 0.40103299 0.64874264 0.99861122 1
C C2 1 0.60645407 1.05620586 0.40230523 1
C C3 1 0.04279776 0.08593087 0.27882364 1
C C4 1 0.24710683 0.49105364 0.68254313 1
C C5 1 0.60680377 0.64795497 0.40248759 1
C C6 1 1.04327756 0.49395637 0.27891221 1
C C7 1 0.32418661 0.26717190 0.84081470 1
C C8 1 0.32369080 -0.12757271 0.84111571 1
C C9 1 0.68376995 0.42918354 0.55721233 1
| -154.068208 |
3,454 | C-28248-2845-52 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47764000
_cell_length_b 2.47821000
_cell_length_c 6.31061000
_cell_angle_alpha 89.99508000
_cell_angle_beta 101.31337000
_cell_angle_gamma 120.03503000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 32.67256545
_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 0.64337395 0.29183428 0.99139938 1
C C1 1 0.53305968 0.73496616 0.32661529 1
C C2 1 0.25526118 0.59872909 0.90840378 1
C C3 1 0.09121029 0.51682754 0.66119424 1
C C4 1 0.81011164 0.37340705 0.24237508 1
C C5 1 0.70180906 0.82141057 0.57763413 1
| -154.526827 |
3,238 | C-130501-2246-49 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48260000
_cell_length_b 4.26759000
_cell_length_c 8.22760000
_cell_angle_alpha 46.02972000
_cell_angle_beta 72.41080000
_cell_angle_gamma 89.96680000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 56.95365848
_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 0.54098298 -0.08451906 0.13053484 1
C C1 1 -0.05007056 0.78619297 0.72296905 1
C C2 1 0.47245443 0.48200819 0.19798808 1
C C3 1 -0.03987953 -0.01910242 0.21140248 1
C C4 1 0.08398330 0.47296708 0.08711489 1
C C5 1 0.82473500 0.29394613 0.84731158 1
C C6 1 1.20830588 0.99531886 0.46384758 1
C C7 1 0.43664377 0.28533625 0.73643937 1
C C8 1 0.36905327 0.85181332 0.80380855 1
C C9 1 0.70206736 -0.22769331 0.47056289 1
| -154.404566 |
8,586 | C-90813-2847-39 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43209000
_cell_length_b 4.86094000
_cell_length_c 6.08088000
_cell_angle_alpha 67.77315000
_cell_angle_beta 99.97313000
_cell_angle_gamma 120.20668000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 57.49847001
_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 0.38015916 0.13964312 0.59091091 1
C C1 1 0.63100012 0.70192161 0.09138915 1
C C2 1 0.96484484 0.53494047 0.09148984 1
C C3 1 0.71400388 0.97266198 0.59101160 1
C C4 1 0.71400388 0.47266198 0.59101160 1
C C5 1 -0.03515516 1.03494047 0.09148984 1
C C6 1 0.63100012 1.20192161 0.09138915 1
C C7 1 0.38015916 0.63964312 0.59091091 1
| -154.461043 |
6,822 | C-102868-8745-18 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.44290000
_cell_length_b 6.25459000
_cell_length_c 4.20017000
_cell_angle_alpha 73.91920000
_cell_angle_beta 89.93756000
_cell_angle_gamma 101.21524000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 60.38422735
_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 0.84819717 0.59260307 0.64981107 1
C C1 1 0.31831411 0.54211666 0.16915377 1
C C2 1 0.52772455 0.94777444 0.37592281 1
C C3 1 0.62854163 0.14785800 0.11352175 1
C C4 1 0.82347550 0.55214811 0.32188284 1
C C5 1 -0.02589668 0.84269284 0.49178373 1
C C6 1 0.30230664 0.50219806 -0.15909007 1
C C7 1 0.18140929 0.25258333 0.99757260 1
| -154.193289 |
5,749 | C-193946-2107-50 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.48848000
_cell_length_b 5.44486000
_cell_length_c 4.52952000
_cell_angle_alpha 51.07658000
_cell_angle_beta 51.98653000
_cell_angle_gamma 43.51707000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.97871606
_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 0.64789704 0.80287944 0.78759191 1
C C1 1 0.70853040 0.30185325 0.72599095 1
C C2 1 0.24430256 0.61144797 0.57428741 1
C C3 1 0.30493452 0.11039659 0.51276034 1
C C4 1 0.26463633 0.80447099 0.16734759 1
C C5 1 0.68806354 0.10889637 0.13297489 1
| -154.13167 |
7,257 | C-142798-9552-28 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47482000
_cell_length_b 4.80390000
_cell_length_c 4.80438000
_cell_angle_alpha 118.04762000
_cell_angle_beta 104.92310000
_cell_angle_gamma 104.93249000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 43.64169555
_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 -0.00443560 0.80035633 0.30720565 1
C C1 1 0.32908446 0.19653737 0.57746890 1
C C2 1 -0.00411753 0.11312264 -0.00583037 1
C C3 1 0.99565735 0.30029074 0.80713520 1
C C4 1 1.32927184 0.38387147 0.39063071 1
C C5 1 0.32932031 0.88376777 0.89070501 1
C C6 1 -0.00415140 0.61322579 0.49420175 1
C C7 1 0.32892497 0.69643000 0.07753294 1
| -154.522376 |
897 | C-148246-9859-31 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.32601000
_cell_length_b 6.04437000
_cell_length_c 4.72379000
_cell_angle_alpha 108.71773000
_cell_angle_beta 96.94605000
_cell_angle_gamma 86.81153000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 89.26831603
_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 0.34394117 0.25028757 0.53985153 1
C C1 1 0.55239799 0.46409952 0.14558655 1
C C2 1 0.23047148 0.13694489 0.23914127 1
C C3 1 0.65457316 0.56820103 0.94062409 1
C C4 1 1.02748287 0.93209789 0.22393629 1
C C5 1 0.02659683 0.93222355 0.53723796 1
C C6 1 0.33435755 0.24085781 1.03441684 1
C C7 1 0.65417253 0.56742883 0.45309450 1
C C8 1 0.54127329 0.45408267 0.64026130 1
C C9 1 0.85737173 0.77330598 0.64347160 1
C C10 1 0.23042557 0.13775063 0.72734734 1
C C11 1 -0.14279238 0.77340322 -0.04314966 1
| -154.270096 |
8,825 | C-13663-1651-12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.53785000
_cell_length_b 2.47022000
_cell_length_c 7.73321000
_cell_angle_alpha 89.99950000
_cell_angle_beta 89.57478000
_cell_angle_gamma 89.98456000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 48.47852649
_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 0.67941720 1.10003662 0.68962834 1
C C1 1 0.17684143 0.59997403 0.91070697 1
C C2 1 0.68258652 0.59999567 0.57801001 1
C C3 1 1.17575462 0.09997131 0.80754670 1
C C4 1 0.18894942 0.09992128 0.18004343 1
C C5 1 0.18908633 0.09994690 0.35729751 1
C C6 1 0.18628618 0.59998976 0.46038777 1
C C7 1 0.18678261 0.59995323 0.08788547 1
| -154.255255 |
7,836 | C-170333-3244-50 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.39182000
_cell_length_b 3.32824000
_cell_length_c 6.55650000
_cell_angle_alpha 61.03082000
_cell_angle_beta 102.81313000
_cell_angle_gamma 85.44601000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 61.60925757
_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 0.11875279 0.63077859 0.22041815 1
C C1 1 0.70478343 0.91202355 0.42507047 1
C C2 1 0.79417732 0.93242671 0.22068254 1
C C3 1 0.83607552 0.49190669 0.67580173 1
C C4 1 0.50756691 0.34573826 -0.01478301 1
C C5 1 0.52596848 0.15682700 0.67586571 1
C C6 1 0.25352036 0.18088423 0.81972727 1
C C7 1 0.76247579 0.66274458 0.83810529 1
C C8 1 0.16765946 0.68727453 -0.01507232 1
C C9 1 0.40795275 0.23762516 0.42510527 1
| -154.176895 |
4,784 | C-184062-776-6 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48296000
_cell_length_b 3.78660000
_cell_length_c 7.55147000
_cell_angle_alpha 97.88911000
_cell_angle_beta 70.96715000
_cell_angle_gamma 89.80418000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 66.39408233
_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 1.11710970 0.40057910 0.73737751 1
C C1 1 0.02267442 0.28193143 0.33271452 1
C C2 1 0.78521310 0.91460181 0.06708505 1
C C3 1 0.39153510 0.82195346 -0.03990665 1
C C4 1 0.53856232 0.55031385 0.81523357 1
C C5 1 0.64511108 0.25286178 0.20812651 1
C C6 1 0.00948089 0.69697306 0.34478126 1
C C7 1 0.26330465 1.12827716 0.59288668 1
C C8 1 0.63274387 0.66785998 0.21986203 1
C C9 1 0.86986127 1.03540977 0.48573803 1
| -154.092439 |
43 | C-172971-7940-28 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.51624000
_cell_length_b 3.31788000
_cell_length_c 3.51839000
_cell_angle_alpha 90.00472000
_cell_angle_beta 59.98156000
_cell_angle_gamma 90.00116000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.54127999
_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 0.47164829 0.64838127 -0.04356851 1
C C1 1 0.70368616 0.81460923 0.49253702 1
C C2 1 0.00859639 0.14824924 0.49235534 1
C C3 1 0.00823113 0.48035727 0.18842288 1
C C4 1 0.47224567 0.98039254 0.26038924 1
C C5 1 0.77639056 0.31460064 -0.04342577 1
| -154.409206 |
5,960 | C-152585-9341-15 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42404000
_cell_length_b 4.21004000
_cell_length_c 5.87383000
_cell_angle_alpha 45.64502000
_cell_angle_beta 89.68597000
_cell_angle_gamma 89.79827000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 42.86080758
_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 0.86426980 0.10548408 0.10592185 1
C C1 1 0.36505960 0.69744105 0.01608089 1
C C2 1 0.86523497 0.51227731 1.04605243 1
C C3 1 0.36556694 1.10468664 0.95516507 1
C C4 1 0.36506082 0.51165070 0.60804055 1
C C5 1 0.86532767 0.69899152 0.45342941 1
| -154.298084 |
2,796 | C-130514-1931-8 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45196000
_cell_length_b 6.07985000
_cell_length_c 4.02984000
_cell_angle_alpha 48.24287000
_cell_angle_beta 89.94721000
_cell_angle_gamma 78.35384000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.15272109
_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 0.05533904 0.88641196 0.62925589 1
C C1 1 0.63784558 0.72187533 0.29892760 1
C C2 1 0.89418196 0.20604944 0.43636382 1
C C3 1 0.58535906 0.82771513 0.49924100 1
C C4 1 0.16709782 0.66407400 0.16866566 1
C C5 1 0.32523984 0.34471344 0.35989074 1
| -154.249895 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.