Unnamed: 0
int64 2
10.1k
| material_id
stringlengths 12
16
| cif
stringlengths 939
1.86k
| energy_per_atom
float64 -154.56
-154.07
|
|---|---|---|---|
7,570 | C-177236-5768-38 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.69049000
_cell_length_b 3.68033000
_cell_length_c 4.75940000
_cell_angle_alpha 105.29744000
_cell_angle_beta 104.07891000
_cell_angle_gamma 108.94348000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 55.00989646
_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 0.92418830 0.19512567 0.73442887 1
C C1 1 0.14711666 0.91428381 0.73277191 1
C C2 1 0.95674289 0.58627041 0.41905707 1
C C3 1 0.82450731 0.59826004 0.10492762 1
C C4 1 0.79526040 0.20798272 0.42097188 1
C C5 1 0.13820177 0.66185671 -0.05260726 1
C C6 1 0.60180670 0.87955886 0.10677999 1
C C7 1 0.61082956 0.13282800 0.89232443 1
| -154.081999 |
4,512 | C-184042-1275-44 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43087000
_cell_length_b 3.15522000
_cell_length_c 5.89796000
_cell_angle_alpha 84.59558000
_cell_angle_beta 95.29779000
_cell_angle_gamma 77.40985000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.65539067
_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 0.53897499 -0.19214318 0.29126259 1
C C1 1 0.31532100 0.25351519 0.84674146 1
C C2 1 0.87197018 0.14146267 0.95799775 1
C C3 1 0.64932604 0.58583382 0.51323852 1
C C4 1 -0.01767877 0.91943968 0.17997368 1
C C5 1 0.20597523 0.47378130 0.62449481 1
| -154.464323 |
474 | C-34621-7921-33 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43899000
_cell_length_b 4.68895000
_cell_length_c 5.19457000
_cell_angle_alpha 56.39186000
_cell_angle_beta 90.02709000
_cell_angle_gamma 74.88590000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 46.98401843
_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 0.53856010 0.04228780 0.74202899 1
C C1 1 0.03493398 0.05040082 0.30883592 1
C C2 1 0.84542696 0.42954491 0.04856265 1
C C3 1 0.34992987 0.42170638 0.62291312 1
C C4 1 0.09011464 0.93843576 0.63287286 1
C C5 1 1.19348603 0.73591317 1.27960430 1
C C6 1 0.29250706 0.53360814 -0.16502870 1
C C7 1 0.69296646 0.73622762 0.10234536 1
| -154.168335 |
7,423 | C-106859-2905-51 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43047000
_cell_length_b 6.09526000
_cell_length_c 5.30089000
_cell_angle_alpha 115.39597000
_cell_angle_beta 104.12490000
_cell_angle_gamma 111.89071000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 57.67837006
_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 0.62285257 0.50788757 0.80660465 1
C C1 1 0.28862360 0.34057197 0.47307080 1
C C2 1 0.62311471 0.25840344 0.30669757 1
C C3 1 0.62272082 1.00787754 0.80663300 1
C C4 1 0.28886642 1.09092429 -0.02682735 1
C C5 1 0.28866535 0.84052123 0.47305023 1
C C6 1 0.28891678 0.59084806 0.97310987 1
C C7 1 0.62301275 0.75820591 0.30662983 1
| -154.443501 |
7,221 | C-73653-6772-63 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.42782000
_cell_length_b 3.83139000
_cell_length_c 8.30388000
_cell_angle_alpha 68.44133000
_cell_angle_beta 107.81399000
_cell_angle_gamma 115.15230000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 90.34652668
_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 0.48440128 0.31574173 0.41237754 1
C C1 1 0.87086245 0.93501574 0.78427188 1
C C2 1 0.85814955 0.68705890 0.41207795 1
C C3 1 0.53889276 -0.01916885 0.09703057 1
C C4 1 0.89379860 0.63544466 -0.05679502 1
C C5 1 0.83900347 -0.01605231 0.25153065 1
C C6 1 0.24425228 0.30623147 0.78396662 1
C C7 1 0.19504139 0.63747769 0.09699547 1
C C8 1 0.45197179 0.72568064 0.68143325 1
C C9 1 0.27567142 0.89860255 0.51539527 1
C C10 1 0.54319237 0.28483920 0.94342751 1
C C11 1 0.18914984 0.33524638 0.25139100 1
| -154.108188 |
2,024 | C-172949-8358-20 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.35372000
_cell_length_b 4.62419000
_cell_length_c 5.55381000
_cell_angle_alpha 92.11997000
_cell_angle_beta 83.72421000
_cell_angle_gamma 110.27102000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C14
_cell_volume 80.31107620
_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 -0.10817205 0.22204277 -0.15103788 1
C C1 1 0.46632974 0.35128464 0.13379049 1
C C2 1 0.87018386 0.65803085 0.17795751 1
C C3 1 0.62717576 -0.12262828 0.25683414 1
C C4 1 0.31262331 0.45252854 0.92372615 1
C C5 1 0.01857875 0.72831955 0.67654313 1
C C6 1 0.66135750 0.43390024 0.73654413 1
C C7 1 0.20993371 0.75242606 0.94259857 1
C C8 1 1.18850598 0.66194528 0.38370288 1
C C9 1 0.45334747 0.24122469 0.54092611 1
C C10 1 0.79289272 0.10901662 0.43773141 1
C C11 1 -0.00205126 0.03360976 0.64469596 1
C C12 1 0.22142700 0.35239442 0.36554061 1
C C13 1 0.55142349 1.04722726 0.04406930 1
| -154.114476 |
521 | C-107777-4950-38 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43486000
_cell_length_b 5.81360000
_cell_length_c 8.37066000
_cell_angle_alpha 103.14519000
_cell_angle_beta 90.04606000
_cell_angle_gamma 114.68054000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 104.22822643
_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 0.23782212 0.08537453 0.03750940 1
C C1 1 0.35886074 0.20321620 0.88362605 1
C C2 1 0.75907804 0.10304829 0.78388113 1
C C3 1 0.48198192 0.33215748 0.17506270 1
C C4 1 1.12502374 0.97025349 0.33691374 1
C C5 1 -0.14869655 0.69448577 0.67391600 1
C C6 1 0.16335776 0.50993004 0.42631571 1
C C7 1 0.21633688 1.06206138 0.51449827 1
C C8 1 0.65338950 0.50059474 0.95571431 1
C C9 1 0.58002160 0.92713335 0.06494060 1
C C10 1 0.59489109 0.93964502 0.25066570 1
C C11 1 0.70296131 0.54928082 0.51115287 1
C C12 1 0.75851346 0.10275858 0.60162420 1
C C13 1 0.29223923 0.64023424 0.97339620 1
C C14 1 1.05560298 0.40541276 0.25681375 1
C C15 1 0.46415659 0.80851942 0.73727907 1
| -154.168066 |
4,076 | C-141022-7340-15 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42565000
_cell_length_b 4.21615000
_cell_length_c 4.21722000
_cell_angle_alpha 90.13904000
_cell_angle_beta 89.94033000
_cell_angle_gamma 90.03023000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.12894880
_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 0.91387985 0.15144178 0.54827526 1
C C1 1 0.41385272 0.99557575 0.52019518 1
C C2 1 0.91564456 0.56121327 0.95458470 1
C C3 1 0.41481890 0.64791610 0.45873810 1
C C4 1 0.41548649 0.58924046 0.11045059 1
C C5 1 0.91461047 0.49974124 0.60693798 1
| -154.305773 |
334 | C-184058-8674-22 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48818000
_cell_length_b 4.30577000
_cell_length_c 4.30600000
_cell_angle_alpha 48.18765000
_cell_angle_beta 73.20847000
_cell_angle_gamma 73.20737000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 32.61675259
_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 0.40260601 0.58309454 0.56798633 1
C C1 1 0.56928552 0.16631286 0.65142050 1
C C2 1 1.23595219 0.49964619 0.98475383 1
C C3 1 0.73593934 0.24976121 0.23465300 1
C C4 1 0.06927268 0.91642787 0.90131967 1
C C5 1 -0.09738114 0.83297953 0.31808717 1
| -154.54608 |
3,124 | C-13921-7340-34 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45442000
_cell_length_b 4.16285000
_cell_length_c 5.84831000
_cell_angle_alpha 75.14265000
_cell_angle_beta 77.46223000
_cell_angle_gamma 88.48095000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 56.35242569
_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 0.29939808 0.21737672 0.19043030 1
C C1 1 0.92603832 0.94034073 0.93660587 1
C C2 1 0.20976986 0.52498946 0.27750377 1
C C3 1 0.93282569 0.37177168 0.55687311 1
C C4 1 0.76341032 0.73048224 0.19892627 1
C C5 1 0.76421202 1.02415385 0.30400417 1
C C6 1 0.20035814 0.82092550 0.70207300 1
C C7 1 0.39204066 0.16999037 0.93243848 1
C C8 1 0.76448482 -0.00671402 0.56659357 1
C C9 1 0.35907897 0.44889047 0.69398806 1
| -154.095278 |
2,594 | C-193940-9208-39 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48184000
_cell_length_b 3.68836000
_cell_length_c 4.21951000
_cell_angle_alpha 75.01833000
_cell_angle_beta 89.95566000
_cell_angle_gamma 109.66695000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 34.97156827
_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 0.12990879 0.76641754 0.00721168 1
C C1 1 0.67736634 0.85653121 0.50232528 1
C C2 1 0.45434872 0.41052243 0.70880859 1
C C3 1 0.25554867 1.01347630 0.63281519 1
C C4 1 0.70835551 -0.07657441 0.13764789 1
C C5 1 0.93349526 0.36948024 0.93098528 1
| -154.311353 |
1,296 | C-193928-6141-33 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.89478000
_cell_length_b 3.63646000
_cell_length_c 4.81951000
_cell_angle_alpha 67.86525000
_cell_angle_beta 91.99058000
_cell_angle_gamma 71.15250000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.76088572
_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 0.20094464 0.73031475 0.47985869 1
C C1 1 0.19217911 0.79390469 0.97917152 1
C C2 1 0.20174309 0.13678779 0.28801107 1
C C3 1 0.20369009 0.51648938 0.28889662 1
C C4 1 1.19429880 0.17344552 -0.01995814 1
C C5 1 0.19572568 0.57966387 0.78835975 1
| -154.127455 |
6,036 | C-22151-3781-63 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46682000
_cell_length_b 6.29092000
_cell_length_c 9.76552000
_cell_angle_alpha 57.70348000
_cell_angle_beta 104.64361000
_cell_angle_gamma 101.33606000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C20
_cell_volume 123.58978819
_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 0.37235368 -0.05017387 -0.01161680 1
C C1 1 1.00947795 0.24276788 0.47987113 1
C C2 1 -0.05976413 0.46125783 0.29786249 1
C C3 1 0.77612461 0.86719405 -0.06667467 1
C C4 1 0.67430670 0.06041639 0.73831202 1
C C5 1 0.39301300 0.24357889 0.86687866 1
C C6 1 0.80596658 0.77573672 0.51395923 1
C C7 1 0.77210531 0.36657346 0.17689807 1
C C8 1 0.21729705 1.22009980 0.19602144 1
C C9 1 0.16183629 0.41476063 0.54833799 1
C C10 1 0.66957439 0.57051002 0.47763971 1
C C11 1 0.51268380 0.61017748 0.29609216 1
C C12 1 0.96383329 0.36209272 0.87806701 1
C C13 1 0.09383149 0.54657560 -0.08876970 1
C C14 1 0.52656284 0.89267513 0.16760068 1
C C15 1 0.23249673 0.21541995 0.72035275 1
C C16 1 0.50529756 0.08024629 0.55788409 1
C C17 1 0.10507723 1.01102275 0.18659721 1
C C18 1 0.37124047 -0.13845318 0.53600044 1
C C19 1 0.68249416 0.59875696 -0.02690782 1
| -154.234297 |
9,046 | C-80184-1378-38 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.51252000
_cell_length_b 5.09229000
_cell_length_c 6.24548000
_cell_angle_alpha 70.87826000
_cell_angle_beta 89.85827000
_cell_angle_gamma 104.14168000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 72.91324909
_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 0.08014295 -0.00646790 0.35337257 1
C C1 1 0.21767036 0.27765654 0.97846161 1
C C2 1 -0.03678911 0.76267133 0.22869844 1
C C3 1 0.56792971 -0.02890560 0.49254523 1
C C4 1 0.31742726 0.47938180 0.75886651 1
C C5 1 0.67811954 0.19480205 0.60600689 1
C C6 1 0.36284991 0.56178107 0.29376784 1
C C7 1 0.46024327 0.75782930 0.71841817 1
C C8 1 0.55939243 0.95644179 0.84575695 1
C C9 1 0.26857832 0.37698371 0.55945999 1
C C10 1 0.23494357 0.30505742 0.18979354 1
C C11 1 0.06673349 0.97261630 0.97982926 1
| -154.086068 |
3,856 | C-73653-6772-31 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47539000
_cell_length_b 4.18284000
_cell_length_c 5.38764000
_cell_angle_alpha 112.74221000
_cell_angle_beta 117.32489000
_cell_angle_gamma 89.99267000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 44.62352363
_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 0.59240965 0.26647629 0.14945137 1
C C1 1 0.59332204 -0.10447919 0.14947727 1
C C2 1 0.24658134 0.47356943 0.30428566 1
C C3 1 0.23383157 0.71717655 0.79266168 1
C C4 1 0.23309414 0.08669737 0.79212967 1
C C5 1 0.57852561 0.13931978 0.63737418 1
C C6 1 0.57918128 0.50994152 0.63801433 1
C C7 1 0.24715737 0.84277625 0.30423145 1
| -154.401641 |
3,698 | C-189713-5516-1 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89064000
_cell_length_b 4.48751000
_cell_length_c 4.23490000
_cell_angle_alpha 105.42978000
_cell_angle_beta 95.79155000
_cell_angle_gamma 124.42389000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 55.77811261
_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 0.24871874 0.27269575 0.34390235 1
C C1 1 0.70670574 0.45303031 0.60024665 1
C C2 1 0.44807814 0.85347119 0.16067112 1
C C3 1 0.85276917 0.19532541 0.46396801 1
C C4 1 0.67800442 0.45747433 0.96527992 1
C C5 1 0.51592798 0.01808283 0.87601979 1
C C6 1 0.05825035 0.83741467 0.61938037 1
C C7 1 0.31622183 0.43732162 0.05893809 1
C C8 1 1.08657727 0.83371581 0.25448244 1
C C9 1 -0.08821292 0.09513248 0.75603706 1
| -154.153471 |
7,253 | C-28246-1719-48 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07504000
_cell_length_b 3.90783000
_cell_length_c 3.51030000
_cell_angle_alpha 80.85965000
_cell_angle_beta 78.48554000
_cell_angle_gamma 54.06660000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 44.28994738
_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 0.51988281 0.13898777 0.35372893 1
C C1 1 0.95908156 0.19765239 0.85332834 1
C C2 1 0.55329346 0.41172601 0.04555447 1
C C3 1 0.11407086 0.35290464 0.54571915 1
C C4 1 0.17270540 0.79228241 0.04548232 1
C C5 1 0.90031351 0.75842908 0.35358709 1
| -154.122297 |
1,355 | C-136263-7925-29 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45251000
_cell_length_b 4.03219000
_cell_length_c 6.06029000
_cell_angle_alpha 131.41005000
_cell_angle_beta 101.70868000
_cell_angle_gamma 90.04092000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.26263825
_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 1.21171906 0.93400039 0.80745167 1
C C1 1 -0.05790003 0.20630405 0.26738484 1
C C2 1 0.78205427 0.01214128 0.94686201 1
C C3 1 0.05114520 0.74056229 0.48690577 1
C C4 1 0.47030649 0.07505106 0.32533033 1
C C5 1 0.52304722 0.87135794 0.42916009 1
| -154.250463 |
6,214 | C-57211-479-64 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45365000
_cell_length_b 6.78445000
_cell_length_c 8.27929000
_cell_angle_alpha 72.20721000
_cell_angle_beta 99.05803000
_cell_angle_gamma 99.83766000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C18
_cell_volume 128.48472086
_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 0.25856898 -0.02418068 0.10974280 1
C C1 1 0.69923309 0.36714277 0.59286088 1
C C2 1 0.34928152 0.40605973 0.83771397 1
C C3 1 1.01634819 0.51077946 1.05880055 1
C C4 1 1.05369768 -0.10092465 0.79573266 1
C C5 1 -0.20622580 0.38327439 0.75535251 1
C C6 1 0.02335296 0.21680553 0.39744022 1
C C7 1 0.60877680 -0.06528185 0.86629277 1
C C8 1 0.46743942 0.14514936 0.35629061 1
C C9 1 0.94193624 0.82133035 0.65308084 1
C C10 1 1.12142874 0.59605603 0.19019986 1
C C11 1 0.18746147 0.59250486 0.35309772 1
C C12 1 0.29504814 0.77139192 0.40823255 1
C C13 1 0.71353905 0.97669137 0.02560296 1
C C14 1 0.45691202 0.47046414 -0.01592855 1
C C15 1 0.14869045 0.37576392 0.49278956 1
C C16 1 0.38650645 0.78564963 0.58296099 1
C C17 1 0.34508900 -0.03532510 0.28914720 1
| -154.077399 |
9,863 | C-170346-7491-4 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42555000
_cell_length_b 3.53931000
_cell_length_c 5.88447000
_cell_angle_alpha 81.68299000
_cell_angle_beta 113.34056000
_cell_angle_gamma 108.74767000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.91321967
_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 0.43117622 0.80400879 0.13772676 1
C C1 1 0.53896672 0.58126590 0.35999321 1
C C2 1 0.09780501 0.47065909 0.47105994 1
C C3 1 0.20572663 0.24793784 0.69334467 1
C C4 1 0.87235542 0.91458813 0.02667784 1
C C5 1 0.76456492 0.13733102 0.80441139 1
| -154.397658 |
7,933 | C-136343-9761-43 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.54441000
_cell_length_b 4.97449000
_cell_length_c 7.25580000
_cell_angle_alpha 80.73843000
_cell_angle_beta 69.14133000
_cell_angle_gamma 69.06900000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C18
_cell_volume 111.57493713
_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 0.29471049 0.67805823 0.85800742 1
C C1 1 0.02127716 0.83020343 0.51373777 1
C C2 1 -0.00553836 -0.01628886 0.84195839 1
C C3 1 0.58483578 1.13058109 0.30458944 1
C C4 1 0.38443289 0.31762599 0.48271138 1
C C5 1 0.02501924 0.92135623 0.30445780 1
C C6 1 0.60626815 0.52654070 0.68016237 1
C C7 1 0.03447824 0.43062237 0.17449012 1
C C8 1 0.22585716 0.19293106 0.86138938 1
C C9 1 0.91837496 1.01760455 0.64982982 1
C C10 1 0.53971146 0.26289201 0.65712081 1
C C11 1 0.98034645 0.55059024 0.56371068 1
C C12 1 0.31991908 0.11152451 0.19332621 1
C C13 1 0.26189407 0.63014646 0.19786545 1
C C14 1 0.59583945 0.43534614 0.28845264 1
C C15 1 0.53622702 0.68955832 -0.00866463 1
C C16 1 1.00530968 0.48884684 0.96265397 1
C C17 1 0.53459746 0.00211440 0.98079909 1
| -154.068061 |
8,221 | C-170910-1502-55 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43072000
_cell_length_b 5.76948000
_cell_length_c 6.28791000
_cell_angle_alpha 93.02457000
_cell_angle_beta 88.86762000
_cell_angle_gamma 78.40641000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 86.22058341
_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 -0.38322777 -0.06832442 0.30452573 1
C C1 1 0.50603993 0.15180263 0.41901454 1
C C2 1 0.17252216 0.81955855 0.25026057 1
C C3 1 0.83941293 0.48591418 1.08398810 1
C C4 1 0.50615741 0.15184078 0.91906789 1
C C5 1 0.83932337 0.48604253 0.58377238 1
C C6 1 0.28371183 0.59806341 1.13855484 1
C C7 1 0.95050476 0.26371913 -0.02610404 1
C C8 1 -0.04963088 0.26372503 0.47380580 1
C C9 1 0.28366167 0.59813860 0.63850498 1
C C10 1 1.17256235 0.81941899 0.75064742 1
C C11 1 0.61682605 0.93153730 0.80489179 1
| -154.461585 |
4,211 | C-92105-6529-3 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48772000
_cell_length_b 4.30484000
_cell_length_c 6.57990000
_cell_angle_alpha 123.06775000
_cell_angle_beta 112.25538000
_cell_angle_gamma 73.17250000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 54.34035630
_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 0.13290147 0.98509585 -0.03656681 1
C C1 1 0.73347179 0.38532584 0.76362210 1
C C2 1 0.33483250 0.78502124 0.56375768 1
C C3 1 0.78516675 0.58507991 0.41393827 1
C C4 1 0.53388237 0.58508109 0.16379150 1
C C5 1 0.98278698 0.38523359 1.01369154 1
C C6 1 0.38386528 -0.01506301 0.21355204 1
C C7 1 0.93506333 0.18486968 0.36364234 1
C C8 1 0.18497281 0.18505061 0.61378268 1
C C9 1 0.58354860 0.78510270 0.81373656 1
| -154.547006 |
7,809 | C-57158-3314-39 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.75130000
_cell_length_b 5.46288000
_cell_length_c 4.63150000
_cell_angle_alpha 82.96056000
_cell_angle_beta 112.78513000
_cell_angle_gamma 124.50509000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 90.59008569
_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 0.84140423 0.62759907 0.77163738 1
C C1 1 0.26109141 0.56323719 0.68648086 1
C C2 1 -0.03288474 0.61486147 0.51421856 1
C C3 1 0.71380017 1.00389975 0.47561926 1
C C4 1 0.30096757 0.11481729 0.76674136 1
C C5 1 1.13923845 -0.05350978 0.43773559 1
C C6 1 0.70119998 0.35988282 0.94482482 1
C C7 1 0.83912412 0.99047932 0.21810026 1
C C8 1 0.37959287 0.50349914 0.22320387 1
C C9 1 0.05300123 0.22673805 0.74445605 1
C C10 1 0.41999248 0.05577517 0.30369381 1
C C11 1 0.44896768 0.74059131 0.01054294 1
C C12 1 0.54149724 0.67227585 0.55225380 1
C C13 1 0.97914872 0.25800354 1.04436432 1
C C14 1 0.62782120 0.39191715 0.24471197 1
C C15 1 0.23110429 0.87780746 0.97952453 1
| -154.286371 |
5,400 | C-28238-1215-13 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.81096000
_cell_length_b 4.83080000
_cell_length_c 4.34028000
_cell_angle_alpha 115.44043000
_cell_angle_beta 123.82618000
_cell_angle_gamma 79.76156000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 44.06520932
_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 0.09099100 0.92771736 0.76698921 1
C C1 1 0.81940563 0.61729103 0.49364289 1
C C2 1 0.43894534 0.61717319 0.11134291 1
C C3 1 1.03331240 0.42755575 0.70727196 1
C C4 1 -0.12271831 0.11747454 0.55330440 1
C C5 1 0.47181094 -0.07220827 0.14927283 1
| -154.129412 |
2,907 | C-189740-9333-40 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47798000
_cell_length_b 2.47742000
_cell_length_c 6.31095000
_cell_angle_alpha 101.33218000
_cell_angle_beta 78.67114000
_cell_angle_gamma 120.01902000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 32.67142959
_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 0.66362311 0.22831575 0.06190944 1
C C1 1 0.57831236 0.31096214 0.31290362 1
C C2 1 0.80284890 0.09149270 0.64355373 1
C C3 1 0.10896963 0.78646882 0.72726681 1
C C4 1 0.88398121 1.00620248 0.39610544 1
C C5 1 0.02546949 0.86824032 -0.02175974 1
| -154.526185 |
9,481 | C-28226-7086-12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48147000
_cell_length_b 3.68853000
_cell_length_c 4.21877000
_cell_angle_alpha 104.86569000
_cell_angle_beta 89.97042000
_cell_angle_gamma 109.63852000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 34.99478067
_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 0.22360580 0.18795901 0.68975064 1
C C1 1 0.96674998 0.67311015 0.11812263 1
C C2 1 0.74331857 0.22752739 -0.08817440 1
C C3 1 0.00271142 0.74285698 0.48329119 1
C C4 1 0.54487421 0.82946056 0.98711139 1
C C5 1 0.42427423 0.58546842 0.61385945 1
| -154.310867 |
8,024 | C-34615-6034-26 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43223000
_cell_length_b 6.10414000
_cell_length_c 4.20199000
_cell_angle_alpha 69.69526000
_cell_angle_beta 89.84914000
_cell_angle_gamma 101.80963000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 57.08586164
_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 -0.46969775 0.49324103 0.28993775 1
C C1 1 0.53081432 0.49334378 0.95711528 1
C C2 1 0.03029587 0.49326534 0.78995691 1
C C3 1 0.36187936 0.99389211 0.52082677 1
C C4 1 0.86136768 -0.00616555 0.35368236 1
C C5 1 0.86188978 0.99390392 0.02085180 1
C C6 1 0.36135868 0.99385019 0.85358897 1
C C7 1 1.03079855 0.49330048 0.45712716 1
| -154.447864 |
4,725 | C-130536-5861-28 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48127000
_cell_length_b 3.68736000
_cell_length_c 4.21897000
_cell_angle_alpha 105.02796000
_cell_angle_beta 89.99789000
_cell_angle_gamma 109.64087000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 34.95013689
_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 1.20452768 0.12956544 0.78775515 1
C C1 1 0.88026694 0.48515828 0.48945252 1
C C2 1 0.40123858 0.52631488 0.71167861 1
C C3 1 0.65805718 0.03902792 0.28279036 1
C C4 1 0.62586507 0.97243629 0.91821473 1
C C5 1 0.07967046 0.88197540 0.41312273 1
| -154.309324 |
5,089 | C-148258-4740-65 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43297000
_cell_length_b 4.81613000
_cell_length_c 4.22391000
_cell_angle_alpha 89.39850000
_cell_angle_beta 73.29401000
_cell_angle_gamma 75.33091000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 45.75570998
_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 0.89867813 0.39454167 0.15348520 1
C C1 1 0.75792649 0.14189257 0.69125205 1
C C2 1 0.05755823 0.60666625 0.62575694 1
C C3 1 1.00105451 0.88263065 0.46544951 1
C C4 1 0.14187260 0.13544508 0.92783898 1
C C5 1 0.70300723 0.42312242 0.51824075 1
C C6 1 1.19861855 0.85377424 0.10055979 1
C C7 1 0.84390647 0.66999443 0.99273627 1
| -154.227585 |
3,518 | C-177270-1673-27 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.31748000
_cell_length_b 3.31866000
_cell_length_c 4.88537000
_cell_angle_alpha 72.74159000
_cell_angle_beta 72.75346000
_cell_angle_gamma 97.26023000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 47.68095728
_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 0.75824363 0.84957658 0.26890895 1
C C1 1 0.04636194 0.68430554 0.43534719 1
C C2 1 0.40403810 1.04160544 0.43503365 1
C C3 1 0.40492356 0.49647074 0.26875454 1
C C4 1 0.38966292 0.02761794 0.75169784 1
C C5 1 0.58157277 0.67292333 0.91779363 1
C C6 1 0.74608716 0.38488840 0.75177786 1
C C7 1 0.93423091 0.02647413 0.91799844 1
| -154.165373 |
1,946 | C-145366-5636-17 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.51759000
_cell_length_b 4.14824000
_cell_length_c 6.74066000
_cell_angle_alpha 90.00422000
_cell_angle_beta 89.00092000
_cell_angle_gamma 89.99674000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 70.38583566
_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 0.47966278 0.43046973 0.95559044 1
C C1 1 0.47935711 0.76256442 0.95561622 1
C C2 1 -0.02539647 0.78278358 0.26347337 1
C C3 1 0.45888128 0.41128856 0.58247410 1
C C4 1 -0.03575566 -0.08995050 0.47435992 1
C C5 1 0.45955857 0.93038290 0.78247949 1
C C6 1 0.48074509 0.91165952 0.15507511 1
C C7 1 0.48094259 0.28150837 0.15503108 1
C C8 1 0.46005508 0.26241761 0.78244345 1
C C9 1 0.96450928 0.28260687 0.47433207 1
C C10 1 0.45850936 0.78138672 0.58249569 1
C C11 1 -0.02516821 0.41021212 0.26345637 1
| -154.359673 |
10,097 | C-57165-511-5 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46926000
_cell_length_b 5.62985000
_cell_length_c 5.67581000
_cell_angle_alpha 88.29446000
_cell_angle_beta 108.06768000
_cell_angle_gamma 112.73946000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 68.81508884
_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 0.83876477 0.10315702 0.09560756 1
C C1 1 0.47935345 0.45756864 0.90247070 1
C C2 1 0.13639676 0.26477333 0.67243963 1
C C3 1 0.30662281 0.61850377 0.28440666 1
C C4 1 0.17053794 0.62270383 -0.03126998 1
C C5 1 0.11892857 0.01844710 0.35297288 1
C C6 1 0.54526139 0.27631202 0.51607647 1
C C7 1 0.57562378 0.87673907 0.42848940 1
C C8 1 0.68886615 0.46202023 0.32242147 1
C C9 1 0.86471336 0.95518518 0.71789212 1
C C10 1 0.41504843 0.89534098 0.86893230 1
C C11 1 0.46291049 0.27352544 0.09625159 1
| -154.158792 |
8,205 | C-40144-9743-46 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45117000
_cell_length_b 4.58309000
_cell_length_c 5.36069000
_cell_angle_alpha 84.43478000
_cell_angle_beta 90.09607000
_cell_angle_gamma 105.29416000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 57.79711155
_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 0.35226672 0.56947056 0.16078281 1
C C1 1 0.77063113 0.40442400 0.07549241 1
C C2 1 0.56487926 0.99680883 0.79612177 1
C C3 1 0.30516121 0.47719368 0.44291390 1
C C4 1 0.62181259 0.10829454 0.24268475 1
C C5 1 0.13060420 0.12619992 0.40897616 1
C C6 1 0.84936259 0.56276638 0.58932734 1
C C7 1 1.02119703 0.90587656 0.64581334 1
C C8 1 0.50947357 0.88182307 1.06618482 1
C C9 1 0.73255279 0.33647005 0.81599989 1
| -154.198222 |
190 | C-106853-7201-52 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45632000
_cell_length_b 3.66565000
_cell_length_c 6.91596000
_cell_angle_alpha 98.42316000
_cell_angle_beta 110.76658000
_cell_angle_gamma 109.61043000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 52.29769352
_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 0.67754592 0.33112578 0.83266847 1
C C1 1 0.62920721 0.88700779 0.50923589 1
C C2 1 -0.02423784 -0.20716185 0.40290275 1
C C3 1 0.93150501 0.34999067 0.07921944 1
C C4 1 0.96544867 1.08227701 0.74574743 1
C C5 1 0.65649741 0.89992265 0.02910897 1
C C6 1 0.64163792 0.59777891 0.16622133 1
C C7 1 -0.04772880 0.78158215 0.88321012 1
| -154.284379 |
1,672 | C-184046-597-15 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42880000
_cell_length_b 4.66656000
_cell_length_c 5.81242000
_cell_angle_alpha 137.20604000
_cell_angle_beta 104.03984000
_cell_angle_gamma 73.60499000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 42.87219097
_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 0.36364276 0.54135111 0.73884325 1
C C1 1 0.14125503 0.43031030 0.18420335 1
C C2 1 0.80784150 0.76364950 0.85064806 1
C C3 1 0.03044392 0.87465528 0.40573964 1
C C4 1 0.69702666 0.20802886 1.07228379 1
C C5 1 0.47457112 0.09696745 0.51749961 1
| -154.44257 |
6,645 | C-47648-3167-12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.34508000
_cell_length_b 3.34466000
_cell_length_c 8.68710000
_cell_angle_alpha 88.72268000
_cell_angle_beta 100.77340000
_cell_angle_gamma 96.88863000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 94.79026798
_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 0.52102826 -0.02355869 0.52349591 1
C C1 1 0.70318438 0.54232562 0.73104705 1
C C2 1 0.97624723 0.21793866 0.98460651 1
C C3 1 0.15950271 0.61451011 0.52544775 1
C C4 1 0.79521368 0.85789295 0.27324652 1
C C5 1 1.06381198 0.37431248 0.83150874 1
C C6 1 0.42470140 0.73672599 0.82921062 1
C C7 1 0.39821903 0.29079149 0.62164458 1
C C8 1 -0.07242398 0.48580257 0.36609313 1
C C9 1 0.18403967 0.06026047 0.73105022 1
C C10 1 0.88291702 0.80764878 0.62126060 1
C C11 1 0.65698341 0.89910450 -0.01674330 1
C C12 1 0.54443521 0.71581172 1.11932162 1
C C13 1 1.15621882 0.21920432 0.27356302 1
C C14 1 0.22448991 0.39689886 0.12007569 1
C C15 1 0.57261558 0.13124367 0.36509105 1
| -154.228476 |
7,974 | C-148225-7911-47 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43189000
_cell_length_b 5.92032000
_cell_length_c 4.22917000
_cell_angle_alpha 82.66147000
_cell_angle_beta 106.72785000
_cell_angle_gamma 128.08387000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 45.79843420
_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 0.54569747 0.09713095 0.43990496 1
C C1 1 0.81745651 0.80909387 0.84908615 1
C C2 1 0.88117542 0.37830269 0.26653335 1
C C3 1 0.65515036 0.34964172 0.90201371 1
C C4 1 0.04360372 0.83771997 0.21338060 1
C C5 1 0.15255106 0.09018625 0.67567345 1
C C6 1 0.71004295 0.56217790 0.37381288 1
C C7 1 -0.01195780 0.62515514 0.74123300 1
| -154.238659 |
6,263 | C-141033-8048-41 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48016000
_cell_length_b 4.11580000
_cell_length_c 6.43666000
_cell_angle_alpha 71.37801000
_cell_angle_beta 67.47854000
_cell_angle_gamma 90.02978000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 56.94695896
_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 1.01447384 0.32531933 0.22982315 1
C C1 1 0.26685267 0.57929436 -0.02488471 1
C C2 1 0.89718399 0.14766158 -0.15785385 1
C C3 1 0.38202294 0.75746869 0.36246813 1
C C4 1 0.01447051 -0.04781914 0.22981069 1
C C5 1 0.13786070 0.11938341 0.60237671 1
C C6 1 0.89691167 0.51782131 0.84209828 1
C C7 1 0.13700844 0.78481471 0.60280533 1
C C8 1 0.38199627 0.38686194 0.36283268 1
C C9 1 0.26691137 0.95314300 -0.02505622 1
| -154.338817 |
8,851 | C-141043-2496-22 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42619000
_cell_length_b 6.67512000
_cell_length_c 6.70823000
_cell_angle_alpha 112.14402000
_cell_angle_beta 89.07138000
_cell_angle_gamma 80.39763000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C14
_cell_volume 98.84455207
_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 -0.06468500 0.82803372 0.79069762 1
C C1 1 0.21415807 0.27768147 0.21089281 1
C C2 1 0.41744017 -0.16481034 0.10753897 1
C C3 1 0.10937176 0.48774583 0.38221193 1
C C4 1 -0.11962758 -0.07539029 1.03077490 1
C C5 1 0.36133983 -0.06683145 0.34838181 1
C C6 1 0.73665272 0.17415288 0.66559073 1
C C7 1 0.82192862 1.00679523 0.45473486 1
C C8 1 0.53462855 0.59133025 -0.00378037 1
C C9 1 1.08727864 0.48176709 0.92756839 1
C C10 1 0.47268912 0.75532794 0.68398857 1
C C11 1 0.76731729 0.16840625 1.14152623 1
C C12 1 0.18982581 0.27057198 0.75874861 1
C C13 1 0.56001478 0.58485673 0.47510222 1
| -154.294821 |
9,665 | C-184080-2077-17 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45018000
_cell_length_b 5.53240000
_cell_length_c 8.49384000
_cell_angle_alpha 49.44034000
_cell_angle_beta 81.68564000
_cell_angle_gamma 89.99818000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C14
_cell_volume 85.87445788
_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 0.10591168 0.63906238 0.82093281 1
C C1 1 0.27833178 0.23556877 0.48018364 1
C C2 1 0.84974487 0.37758816 0.33804962 1
C C3 1 0.22145491 0.37430886 0.58813867 1
C C4 1 0.44323161 0.21672400 0.14807820 1
C C5 1 0.88485184 0.71663254 0.26315700 1
C C6 1 0.44286712 0.91664478 0.14872284 1
C C7 1 0.55252924 0.51905241 0.92587852 1
C C8 1 0.77066206 0.58867969 0.49186399 1
C C9 1 0.77111845 0.85996086 0.49140085 1
C C10 1 0.55220508 0.05747714 0.92671055 1
C C11 1 0.88538831 0.18889247 0.26236765 1
C C12 1 0.10551708 1.14921854 0.82134166 1
C C13 1 0.22176755 0.88158698 0.58790830 1
| -154.319189 |
457 | C-189728-4378-5 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.51316000
_cell_length_b 4.81965000
_cell_length_c 4.18934000
_cell_angle_alpha 125.15929000
_cell_angle_beta 72.49221000
_cell_angle_gamma 121.48129000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.37940221
_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 0.44096184 0.10946574 0.39844038 1
C C1 1 0.77182786 0.43995390 0.39835946 1
C C2 1 -0.07797322 0.39642256 0.01041002 1
C C3 1 0.92183335 0.78441666 0.78648090 1
C C4 1 0.29012934 0.15314539 0.78644733 1
C C5 1 0.29014983 0.76512164 1.01033101 1
| -154.231063 |
4,968 | C-130503-1906-39 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45242000
_cell_length_b 4.07092000
_cell_length_c 4.54823000
_cell_angle_alpha 86.78167000
_cell_angle_beta 105.43827000
_cell_angle_gamma 89.93695000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.69421989
_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 0.18018802 0.34621840 0.07346009 1
C C1 1 0.91515212 0.16922326 0.54359230 1
C C2 1 0.60811400 0.85111353 -0.07058467 1
C C3 1 0.07768461 0.04081854 0.86948302 1
C C4 1 0.34497994 0.22434939 0.40064173 1
C C5 1 0.64972751 0.53576357 0.01421873 1
| -154.220567 |
7,682 | C-13937-9715-38 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48115000
_cell_length_b 3.68849000
_cell_length_c 4.21823000
_cell_angle_alpha 75.12754000
_cell_angle_beta 90.09734000
_cell_angle_gamma 109.62844000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 34.99082018
_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 0.06362648 0.29011161 1.01212477 1
C C1 1 0.32383891 0.80504371 0.44033587 1
C C2 1 0.84326573 0.84474329 0.21820414 1
C C3 1 0.10291672 0.36013504 0.64685104 1
C C4 1 0.64182736 0.44647740 0.14315976 1
C C5 1 0.52410810 0.20260524 0.51633173 1
| -154.310165 |
3,528 | C-193928-6141-2 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45410000
_cell_length_b 4.59197000
_cell_length_c 5.36037000
_cell_angle_alpha 95.46039000
_cell_angle_beta 89.96653000
_cell_angle_gamma 105.52684000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 57.91867630
_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 0.90424551 0.23323457 0.84161640 1
C C1 1 0.45156699 0.32433525 0.69107442 1
C C2 1 0.70385276 0.82614925 0.12260953 1
C C3 1 1.12097707 0.66118982 0.20709652 1
C C4 1 0.16683455 0.75457579 0.49038661 1
C C5 1 0.85335930 1.12241772 0.28853182 1
C C6 1 0.73484015 0.89452494 0.86324392 1
C C7 1 0.34410508 0.10504946 0.45507467 1
C C8 1 0.62359471 0.66897107 0.63698415 1
C C9 1 -0.03642803 0.34952423 0.11230485 1
| -154.206366 |
5,154 | C-53824-8786-44 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48076000
_cell_length_b 3.68803000
_cell_length_c 4.89629000
_cell_angle_alpha 67.03489000
_cell_angle_beta 59.51424000
_cell_angle_gamma 70.36495000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.00179094
_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 0.64834106 0.90315263 0.06489126 1
C C1 1 0.60977947 -0.01159122 0.56107577 1
C C2 1 0.89983364 0.14527607 0.69231946 1
C C3 1 -0.07694155 0.50523474 0.98920853 1
C C4 1 0.93960135 0.05964978 1.19589142 1
C C5 1 0.62542903 0.54299480 0.76776426 1
| -154.309436 |
2,467 | C-106861-4375-35 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.59103000
_cell_length_b 4.60979000
_cell_length_c 4.61822000
_cell_angle_alpha 77.41403000
_cell_angle_beta 73.13152000
_cell_angle_gamma 73.46436000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 50.05049459
_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 0.97636777 0.46680636 0.48657796 1
C C1 1 -0.20774009 0.50087708 0.82260789 1
C C2 1 0.60983966 0.83710273 0.85651682 1
C C3 1 0.69730946 -0.01766362 0.53728142 1
C C4 1 0.79282219 0.26789540 0.05630486 1
C C5 1 0.60941276 0.30183114 0.39211037 1
C C6 1 -0.02421541 0.93201985 1.02177061 1
C C7 1 0.88910545 0.78539185 0.34099106 1
| -154.100485 |
3,680 | C-136258-6886-29 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.32028000
_cell_length_b 3.51199000
_cell_length_c 3.51330000
_cell_angle_alpha 60.13387000
_cell_angle_beta 89.96768000
_cell_angle_gamma 89.96965000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.52695848
_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 0.73265945 0.50390801 0.20850320 1
C C1 1 0.23247012 -0.03229575 0.28078565 1
C C2 1 0.90031461 0.96733713 0.97617485 1
C C3 1 0.40020773 0.50429556 0.51362611 1
C C4 1 0.56660714 0.27171173 -0.02324109 1
C C5 1 0.06668085 0.19970052 0.51301488 1
| -154.406577 |
4,601 | C-148260-6843-53 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45442000
_cell_length_b 5.99645000
_cell_length_c 5.76973000
_cell_angle_alpha 72.14681000
_cell_angle_beta 90.03262000
_cell_angle_gamma 65.84375000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 72.97000536
_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 0.21085479 0.71612269 0.52472765 1
C C1 1 0.08343315 0.34520592 0.87240005 1
C C2 1 0.22579928 0.69910769 0.24412677 1
C C3 1 0.50748456 0.42029760 0.25957181 1
C C4 1 0.54457211 0.88260906 0.51771370 1
C C5 1 0.33843157 0.08927322 0.63004431 1
C C6 1 0.10223665 0.32720026 0.14960414 1
C C7 1 0.38024867 1.04623300 0.26057296 1
C C8 1 0.36893368 0.05999403 0.88689210 1
C C9 1 0.48406307 0.44355784 0.70880361 1
C C10 1 0.55979439 0.86395113 0.12777977 1
C C11 1 0.66315699 0.26417753 0.54061952 1
| -154.076808 |
6,902 | C-80153-8379-39 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43235000
_cell_length_b 6.41333000
_cell_length_c 5.65483000
_cell_angle_alpha 91.66578000
_cell_angle_beta 88.51717000
_cell_angle_gamma 100.74394000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 86.61053676
_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 0.37229397 0.74694301 0.45703402 1
C C1 1 0.86960831 0.62738183 -0.04269294 1
C C2 1 0.14881167 0.30200804 0.45767222 1
C C3 1 0.81550636 0.63593706 0.45707401 1
C C4 1 0.53566480 0.96008476 -0.04236273 1
C C5 1 0.70616788 0.41397006 0.45736271 1
C C6 1 0.31240923 0.51586318 0.95730379 1
C C7 1 0.20284899 0.29390557 0.95780660 1
C C8 1 0.64541364 0.18204990 -0.04213066 1
C C9 1 0.03888225 0.08002741 0.45760999 1
C C10 1 0.97884623 0.84925785 0.95744400 1
C C11 1 0.48189955 -0.03117608 0.45759287 1
| -154.460564 |
8,761 | C-13900-9247-14 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42545000
_cell_length_b 5.33508000
_cell_length_c 8.44093000
_cell_angle_alpha 141.45874000
_cell_angle_beta 90.03658000
_cell_angle_gamma 90.00542000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 68.05589138
_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 0.28399163 0.36995236 0.73959841 1
C C1 1 0.28379627 0.32017397 -0.10915051 1
C C2 1 0.78373692 0.19372164 0.41207594 1
C C3 1 0.28370818 0.27762185 0.37778370 1
C C4 1 0.78374793 0.14444615 0.56328173 1
C C5 1 0.28364610 0.78315266 0.87592134 1
C C6 1 0.78384176 0.23678969 -0.07482304 1
C C7 1 0.78379432 -0.05150200 0.90840562 1
C C8 1 0.28388050 0.56589207 0.39458306 1
C C9 1 0.78390439 0.73126161 0.42733354 1
| -154.19703 |
8,603 | C-13667-2059-9 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.41138000
_cell_length_b 3.60593000
_cell_length_c 6.97272000
_cell_angle_alpha 70.99735000
_cell_angle_beta 79.84817000
_cell_angle_gamma 70.01135000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 53.72816463
_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 0.49101561 0.35383289 0.10840028 1
C C1 1 0.28462069 0.78984980 0.08841643 1
C C2 1 0.27007807 0.24633424 0.66478974 1
C C3 1 0.16231096 0.80456799 0.31749712 1
C C4 1 0.74862251 0.18377083 0.76909068 1
C C5 1 0.31528502 0.37256534 0.44405438 1
C C6 1 0.52478411 0.08089583 0.32046639 1
C C7 1 0.70462573 0.04659179 -0.00747521 1
| -154.065985 |
4,659 | C-184048-1268-46 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43037000
_cell_length_b 5.59101000
_cell_length_c 3.23141000
_cell_angle_alpha 90.74034000
_cell_angle_beta 91.06148000
_cell_angle_gamma 101.96241000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 42.94190267
_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 0.02372965 0.45057838 0.79009480 1
C C1 1 0.24561091 0.89665111 0.22985879 1
C C2 1 0.91187385 0.22830165 0.56906516 1
C C3 1 0.57891403 0.56279271 0.89873615 1
C C4 1 0.69041835 0.78476561 0.12062640 1
C C5 1 0.35679151 0.11639755 0.45971239 1
| -154.448336 |
6,169 | C-57137-3912-64 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48764000
_cell_length_b 4.30483000
_cell_length_c 4.30523000
_cell_angle_alpha 70.55292000
_cell_angle_beta 90.00197000
_cell_angle_gamma 89.99964000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 43.47386818
_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 0.35070629 0.27899948 0.27143202 1
C C1 1 0.35082942 0.15392440 0.64637013 1
C C2 1 0.85070362 0.15396252 0.14637117 1
C C3 1 0.35097533 0.65396361 0.14625961 1
C C4 1 0.85110180 0.65392365 0.64626061 1
C C5 1 0.35110447 0.77896061 0.77132146 1
C C6 1 0.85097867 0.77899872 0.27132250 1
C C7 1 0.85083276 0.27895952 0.77143302 1
| -154.54483 |
4,410 | C-76010-2418-26 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43252000
_cell_length_b 3.20233000
_cell_length_c 8.74682000
_cell_angle_alpha 114.72319000
_cell_angle_beta 106.13059000
_cell_angle_gamma 92.94448000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 58.34693150
_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 0.47243967 0.29958549 0.69731962 1
C C1 1 1.22218109 0.29817389 0.94698936 1
C C2 1 0.72245686 0.29949203 0.44731636 1
C C3 1 -0.02787808 0.29800862 0.19695659 1
C C4 1 0.55597219 1.30045520 0.28090063 1
C C5 1 0.05608263 0.30080336 0.78110242 1
C C6 1 0.30618870 0.30143348 0.53116435 1
C C7 1 0.80586083 0.29987903 1.03083957 1
| -154.468951 |
869 | C-170370-9311-25 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.79804000
_cell_length_b 4.08116000
_cell_length_c 4.81786000
_cell_angle_alpha 111.17276000
_cell_angle_beta 87.90793000
_cell_angle_gamma 119.44229000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.99792378
_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 1.06207067 0.14072806 0.61740956 1
C C1 1 0.50097310 0.58176779 0.11695120 1
C C2 1 0.85005561 0.92705756 0.80920503 1
C C3 1 0.46933697 0.54627999 0.80933126 1
C C4 1 0.11922623 0.20138322 0.11732410 1
C C5 1 0.90687543 -0.01251453 0.30900526 1
| -154.123049 |
1,149 | C-106857-1903-37 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46640000
_cell_length_b 3.62643000
_cell_length_c 6.53624000
_cell_angle_alpha 74.13606000
_cell_angle_beta 82.57036000
_cell_angle_gamma 62.35689000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 49.81584580
_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 0.36437664 0.41807763 0.80500437 1
C C1 1 0.51786101 0.13195596 0.64562280 1
C C2 1 0.01815410 0.19606689 0.51704094 1
C C3 1 0.01296886 0.30648640 0.30649635 1
C C4 1 0.51270300 0.37128245 0.17776877 1
C C5 1 0.66424567 1.08573030 0.01842982 1
C C6 1 0.66666962 0.69094692 0.80476978 1
C C7 1 0.36222489 0.81285644 0.01868418 1
| -154.179958 |
854 | C-102777-4934-28 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47263000
_cell_length_b 4.85893000
_cell_length_c 11.77974000
_cell_angle_alpha 83.54153000
_cell_angle_beta 98.33809000
_cell_angle_gamma 88.27010000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C24
_cell_volume 138.98538082
_cell_formula_units_Z 24
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.55927588 0.43745348 0.34887525 1
C C1 1 0.78229102 0.85464901 1.08564180 1
C C2 1 0.03151830 0.01941076 0.42703294 1
C C3 1 0.74528252 0.52590843 0.46709320 1
C C4 1 0.77348629 0.36713534 0.08193752 1
C C5 1 0.45502301 0.12322887 0.59719198 1
C C6 1 -0.26764864 0.12372369 1.02228216 1
C C7 1 0.03110869 0.40647097 0.73504585 1
C C8 1 0.52342001 0.24532330 0.70878738 1
C C9 1 0.34642985 0.83222219 0.17259406 1
C C10 1 0.48856239 0.11613622 0.35566626 1
C C11 1 0.97936910 0.71129738 0.69249480 1
C C12 1 0.41603836 0.80139814 0.62079396 1
C C13 1 0.91868424 0.20536186 0.52705291 1
C C14 1 0.32110852 0.34463951 0.16117402 1
C C15 1 0.58030089 0.01871273 0.80931030 1
C C16 1 0.40021312 0.55892781 0.23961345 1
C C17 1 0.64406056 0.20271797 0.90045037 1
C C18 1 0.15682293 0.63989822 0.92198530 1
C C19 1 1.23456647 0.70693187 0.49334969 1
C C20 1 0.37889019 1.07616758 0.23293388 1
C C21 1 0.71324791 0.63790305 1.00120988 1
C C22 1 0.11790728 0.37467328 0.86785765 1
C C23 1 1.08064523 0.84896595 0.80958476 1
| -154.147173 |
2,867 | C-28224-863-46 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42993000
_cell_length_b 2.42958000
_cell_length_c 8.46568000
_cell_angle_alpha 92.23888000
_cell_angle_beta 95.23460000
_cell_angle_gamma 120.01336000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 42.88827692
_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 0.20006906 0.47685429 0.38981762 1
C C1 1 0.36478619 -0.01479077 1.05746747 1
C C2 1 0.47640988 0.46037295 0.72439988 1
C C3 1 -0.13347303 -0.18946113 0.38996476 1
C C4 1 1.03150389 1.31807065 1.05745226 1
C C5 1 0.81041281 0.12708680 0.72483522 1
| -154.458791 |
9,042 | C-145319-6278-40 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48443000
_cell_length_b 4.08719000
_cell_length_c 4.67589000
_cell_angle_alpha 96.69487000
_cell_angle_beta 105.31013000
_cell_angle_gamma 89.97706000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 45.46035753
_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 0.84166400 0.42274225 0.54776040 1
C C1 1 0.18676542 0.01713159 0.23510053 1
C C2 1 0.35576237 0.94824860 0.57590907 1
C C3 1 0.56826098 0.48422834 0.00620238 1
C C4 1 0.68573461 0.24194068 0.23313849 1
C C5 1 0.06704703 0.71091513 0.00382318 1
C C6 1 0.41288874 0.30416482 0.69164222 1
C C7 1 0.89746745 0.77815439 0.66180591 1
| -154.365814 |
5,893 | C-184052-2353-36 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.27134000
_cell_length_b 3.63667000
_cell_length_c 3.26997000
_cell_angle_alpha 104.62461000
_cell_angle_beta 80.78948000
_cell_angle_gamma 104.62372000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 36.22906823
_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 0.85056453 0.18403803 0.73567276 1
C C1 1 0.63921679 0.42077166 0.52442201 1
C C2 1 0.48893821 0.18392778 0.09754732 1
C C3 1 0.27742028 0.42057603 0.88606580 1
C C4 1 0.22260623 0.80229618 0.15277032 1
C C5 1 0.90546637 0.80239052 0.46944468 1
| -154.203999 |
6,061 | C-56495-4082-34 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43935000
_cell_length_b 5.64012000
_cell_length_c 5.93062000
_cell_angle_alpha 64.36336000
_cell_angle_beta 78.16827000
_cell_angle_gamma 90.02612000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 71.63083960
_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 0.63875983 -0.09048377 0.94918327 1
C C1 1 1.06134022 0.83440718 0.10352136 1
C C2 1 0.43671974 1.01524308 0.36027670 1
C C3 1 0.34641242 0.13446655 0.54536515 1
C C4 1 0.76938403 1.05512994 0.69926732 1
C C5 1 0.43178701 0.42348382 0.37038132 1
C C6 1 -0.02722730 0.54734030 0.28546009 1
C C7 1 0.97564146 0.96488170 0.27941508 1
| -154.130684 |
6,323 | C-189694-8518-27 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.38841000
_cell_length_b 2.46218000
_cell_length_c 6.08116000
_cell_angle_alpha 78.36291000
_cell_angle_beta 60.35252000
_cell_angle_gamma 68.89082000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 41.11632508
_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 0.35411453 0.77359725 0.93336198 1
C C1 1 0.41750885 0.17986940 0.05961988 1
C C2 1 0.86677399 0.35614903 0.25573890 1
C C3 1 0.66152012 0.31511455 0.53119469 1
C C4 1 0.56609354 0.79979497 0.65755336 1
C C5 1 -0.19766863 0.95130721 0.12968740 1
| -154.16069 |
8,786 | C-170331-6356-11 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.38278000
_cell_length_b 2.45112000
_cell_length_c 5.37192000
_cell_angle_alpha 89.98500000
_cell_angle_beta 78.24462000
_cell_angle_gamma 69.56683000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 40.74172830
_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 -0.13519164 0.67007174 0.40991108 1
C C1 1 0.81683377 0.69779835 0.68564908 1
C C2 1 0.92153665 0.13801159 0.00807993 1
C C3 1 0.13610372 0.53469023 0.87684802 1
C C4 1 -0.13330982 0.16812659 0.28415102 1
C C5 1 0.60375621 0.30033250 0.81654586 1
| -154.099218 |
766 | C-176689-6597-39 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48635000
_cell_length_b 4.30434000
_cell_length_c 4.30687000
_cell_angle_alpha 80.36241000
_cell_angle_beta 125.25613000
_cell_angle_gamma 73.25275000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 32.59402621
_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 0.58530462 0.68255265 0.80945391 1
C C1 1 0.91863795 0.34921932 0.47612058 1
C C2 1 1.00198968 0.01594435 0.39283842 1
C C3 1 0.66865635 0.34927768 0.72617176 1
C C4 1 0.25197129 0.01588598 0.14278724 1
C C5 1 0.33532301 0.68261102 0.05950509 1
| -154.549035 |
6,785 | C-92158-6662-7 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43278000
_cell_length_b 3.30458000
_cell_length_c 9.97122000
_cell_angle_alpha 101.68585000
_cell_angle_beta 68.37628000
_cell_angle_gamma 89.81123000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 72.70782381
_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 0.49202096 0.28150539 -0.03002260 1
C C1 1 0.29275683 0.47743558 0.76919037 1
C C2 1 0.09415641 0.68047804 0.56982932 1
C C3 1 0.89274934 0.54242673 0.70213804 1
C C4 1 0.69359698 0.07960497 0.16970040 1
C C5 1 0.49199687 -0.05662047 0.30239716 1
C C6 1 0.29342990 0.14501588 0.10267306 1
C C7 1 0.89222274 0.87709075 0.36916515 1
C C8 1 0.69426325 0.74581475 0.50285018 1
C C9 1 0.09227802 0.34716877 0.90306683 1
| -154.461788 |
426 | C-9590-2380-6 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43234000
_cell_length_b 5.81835000
_cell_length_c 4.61919000
_cell_angle_alpha 66.85776000
_cell_angle_beta 77.68326000
_cell_angle_gamma 75.75297000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 57.76188560
_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 0.21903822 0.75953151 0.77573719 1
C C1 1 -0.11465607 0.09406047 0.10823954 1
C C2 1 0.38535524 0.59383482 0.60852535 1
C C3 1 0.46891783 1.01067379 0.02437821 1
C C4 1 0.71901408 0.25989518 0.27526405 1
C C5 1 0.13523296 0.34498472 0.35714160 1
C C6 1 0.63524575 0.84460851 0.85764863 1
C C7 1 0.96890048 0.51047770 0.52465013 1
| -154.453681 |
976 | C-130536-5861-11 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42647000
_cell_length_b 4.23042000
_cell_length_c 4.23100000
_cell_angle_alpha 86.91064000
_cell_angle_beta 89.95023000
_cell_angle_gamma 89.95761000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.36801542
_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 0.16418319 1.01334937 -0.00209908 1
C C1 1 1.16492500 0.36294790 -0.06246880 1
C C2 1 0.66367544 -0.06931761 0.50494528 1
C C3 1 0.66446055 0.86990394 0.85457464 1
C C4 1 0.16378229 0.95207092 0.34783511 1
C C5 1 0.66487983 0.52019568 0.91553215 1
| -154.305158 |
76 | C-130520-8193-12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42620000
_cell_length_b 4.22803000
_cell_length_c 5.87214000
_cell_angle_alpha 46.02653000
_cell_angle_beta 90.00109000
_cell_angle_gamma 89.99679000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.35001498
_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 0.88392739 0.80840870 0.32148237 1
C C1 1 0.38389094 0.67548056 0.47823698 1
C C2 1 0.38425312 0.67438009 0.88811264 1
C C3 1 0.38421361 0.38620644 0.82740876 1
C C4 1 0.88420114 0.80699975 0.91221475 1
C C5 1 0.88416820 0.09612097 -0.02754432 1
| -154.316239 |
9,688 | C-76020-2605-17 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.49017000
_cell_length_b 6.39901000
_cell_length_c 6.36447000
_cell_angle_alpha 105.86097000
_cell_angle_beta 101.31171000
_cell_angle_gamma 101.25437000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 92.27228745
_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 0.69658373 0.89476919 -0.07734115 1
C C1 1 0.39015858 0.38918912 0.81972113 1
C C2 1 0.28744661 0.93090801 0.06861731 1
C C3 1 0.05532847 -0.04996912 0.59119221 1
C C4 1 1.04385725 0.36659142 0.15317374 1
C C5 1 1.24618385 0.63532273 0.28330805 1
C C6 1 0.26136320 0.36853765 0.57914852 1
C C7 1 0.66396403 0.01155972 0.74525122 1
C C8 1 0.56881829 0.31240535 0.25794982 1
C C9 1 0.85041749 0.68914148 0.43599308 1
C C10 1 0.87084183 0.28343919 0.88656189 1
C C11 1 0.47746666 1.09446150 0.29421780 1
C C12 1 0.57766748 0.63505030 0.94519260 1
C C13 1 0.05456376 0.10492890 0.43754484 1
C C14 1 0.77106331 0.46425321 0.50158486 1
C C15 1 0.18176905 0.70342586 0.08308750 1
| -154.198425 |
4,613 | C-56510-2784-53 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.28772000
_cell_length_b 3.28618000
_cell_length_c 4.79929000
_cell_angle_alpha 107.30040000
_cell_angle_beta 73.05378000
_cell_angle_gamma 81.87636000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 45.85702202
_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 0.35116915 0.80155066 0.29610595 1
C C1 1 0.71235368 0.44150015 0.29627260 1
C C2 1 0.71276407 0.48195464 0.61551404 1
C C3 1 0.71230921 0.94145692 0.79628483 1
C C4 1 0.71282175 0.98197614 0.11552580 1
C C5 1 0.07354373 0.62125835 0.11520151 1
C C6 1 0.35112214 0.30151189 0.79608702 1
C C7 1 0.07344908 1.12125336 0.61520433 1
| -154.332343 |
7,702 | C-73619-216-7 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.52441000
_cell_length_b 4.75514000
_cell_length_c 4.87875000
_cell_angle_alpha 66.74704000
_cell_angle_beta 63.28827000
_cell_angle_gamma 67.60597000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 46.56351913
_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 0.00258703 0.55227103 0.96659542 1
C C1 1 1.10037505 0.20875320 -0.01217615 1
C C2 1 1.05631250 0.73582366 0.67833746 1
C C3 1 0.37755473 0.22280755 0.61992691 1
C C4 1 0.54475115 0.04766290 0.16782068 1
C C5 1 0.80668229 0.68203557 0.23405158 1
C C6 1 0.08892240 1.06646801 0.52711768 1
C C7 1 0.23033255 0.57193508 0.44082803 1
| -154.083316 |
2,202 | C-76020-2605-4 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.75349000
_cell_length_b 7.70528000
_cell_length_c 4.19439000
_cell_angle_alpha 98.70621000
_cell_angle_beta 108.05861000
_cell_angle_gamma 118.49993000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 119.84305847
_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 0.42866375 0.40570738 0.43171603 1
C C1 1 0.91902827 0.38379285 0.45925052 1
C C2 1 1.20061177 0.47351863 0.36637224 1
C C3 1 -0.17755585 0.89196693 -0.06491388 1
C C4 1 0.34778149 0.24726918 0.58254717 1
C C5 1 0.53963629 0.15637017 0.67262349 1
C C6 1 0.19214948 0.62563638 0.21726337 1
C C7 1 0.07442449 0.00531137 0.82414792 1
C C8 1 0.72797625 0.47534184 0.37044825 1
C C9 1 0.37925866 1.00589859 0.82602885 1
C C10 1 0.06612309 0.15742383 0.67527723 1
C C11 1 0.74689573 0.73586462 0.09937835 1
C C12 1 0.83833875 0.22531666 0.61026639 1
C C13 1 0.51631605 0.89275755 0.93656200 1
C C14 1 0.88771340 0.62541183 0.21610805 1
C C15 1 0.44062697 0.73650380 0.10066001 1
| -154.188496 |
6,930 | C-170912-4239-38 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.55102000
_cell_length_b 3.55047000
_cell_length_c 5.74815000
_cell_angle_alpha 82.23048000
_cell_angle_beta 99.51811000
_cell_angle_gamma 88.50382000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 70.73049075
_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 0.43211339 0.85747713 0.56757046 1
C C1 1 1.05126016 0.21258256 1.09044568 1
C C2 1 0.55121021 0.71263355 0.09054217 1
C C3 1 0.21814402 0.07238631 0.71076899 1
C C4 1 0.84772902 -0.07404451 0.25191036 1
C C5 1 0.26537581 0.99920083 -0.05238190 1
C C6 1 0.71762876 0.57205634 0.71085384 1
C C7 1 -0.06792596 0.35750490 0.56768327 1
C C8 1 0.76577768 0.49975641 0.94775290 1
C C9 1 0.34776513 0.42580126 0.25193923 1
C C10 1 0.13911906 0.64153343 0.40665200 1
C C11 1 0.63925570 0.14151029 0.40667320 1
| -154.28341 |
8,691 | C-172926-5427-30 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.27333000
_cell_length_b 4.40747000
_cell_length_c 6.79299000
_cell_angle_alpha 79.86418000
_cell_angle_beta 76.43721000
_cell_angle_gamma 90.58387000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C14
_cell_volume 93.64765866
_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 0.45899651 0.67702937 0.46936576 1
C C1 1 0.44611430 0.63169679 0.26121707 1
C C2 1 0.76607602 0.89949846 0.48852805 1
C C3 1 0.50231667 0.31205485 0.25326438 1
C C4 1 0.43554876 0.17574199 0.09169520 1
C C5 1 0.66605752 0.18909442 0.42381871 1
C C6 1 0.56266602 0.37564027 0.57908904 1
C C7 1 1.02070168 0.76384291 0.62716309 1
C C8 1 -0.17808707 0.44078298 0.72374491 1
C C9 1 0.40475190 0.39848773 0.90516294 1
C C10 1 0.29231024 0.72526679 0.93202389 1
C C11 1 1.14437060 0.91205762 0.78735255 1
C C12 1 0.39715666 0.85386305 0.09761838 1
C C13 1 0.17708940 0.25228566 0.76206975 1
| -154.078693 |
3,740 | C-176654-3153-28 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48221000
_cell_length_b 3.68781000
_cell_length_c 4.21741000
_cell_angle_alpha 104.88368000
_cell_angle_beta 89.95640000
_cell_angle_gamma 109.63525000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 34.98544705
_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 0.02722798 0.59072692 0.78887697 1
C C1 1 0.56881022 0.67906226 0.29336680 1
C C2 1 0.99048835 0.52211073 0.42407713 1
C C3 1 0.44890612 0.43377539 -0.08041270 1
C C4 1 0.24861612 0.03607207 -0.00479660 1
C C5 1 0.76910021 1.07676558 0.21775070 1
| -154.310615 |
2,815 | C-170329-7952-13 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48680000
_cell_length_b 6.18731000
_cell_length_c 7.33975000
_cell_angle_alpha 130.95702000
_cell_angle_beta 70.18811000
_cell_angle_gamma 101.60995000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C14
_cell_volume 80.20485227
_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 0.18937625 0.92294440 0.87920933 1
C C1 1 0.58980591 0.80695161 0.92056433 1
C C2 1 0.67516425 0.51376037 0.68709771 1
C C3 1 0.01427763 0.14656680 0.66519888 1
C C4 1 0.96811549 0.29283844 0.28236881 1
C C5 1 0.78874643 0.35056298 0.99338555 1
C C6 1 0.77217481 0.74855374 0.20914356 1
C C7 1 0.16732633 0.34026315 0.60780279 1
C C8 1 0.36949708 0.17671491 0.32349183 1
C C9 1 0.88076769 0.58608138 0.51586615 1
C C10 1 0.37169477 -0.14551560 0.16184332 1
C C11 1 0.38868126 0.75971599 0.59487106 1
C C12 1 0.54553811 0.95262630 0.53637563 1
C C13 1 0.18867300 0.24484572 1.04084995 1
| -154.224206 |
8,017 | C-28211-2820-30 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46206000
_cell_length_b 4.27584000
_cell_length_c 5.58691000
_cell_angle_alpha 82.93828000
_cell_angle_beta 89.68142000
_cell_angle_gamma 87.64303000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 58.31994952
_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 0.97141478 0.94261448 0.16121788 1
C C1 1 0.68349162 0.31801580 0.45177917 1
C C2 1 0.62505201 0.78798566 0.78710167 1
C C3 1 0.10879436 0.83465860 0.42467244 1
C C4 1 0.31111019 0.45533107 1.05366417 1
C C5 1 0.17067280 0.56941675 0.78646409 1
C C6 1 0.81721315 0.30011104 0.16884737 1
C C7 1 0.16501374 0.48331386 0.52765490 1
C C8 1 0.47780984 0.82093820 1.04869639 1
C C9 1 0.62164131 0.97171594 0.53669882 1
| -154.065784 |
8,576 | C-113083-5385-38 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45598000
_cell_length_b 3.65128000
_cell_length_c 6.29842000
_cell_angle_alpha 103.64649000
_cell_angle_beta 90.27651000
_cell_angle_gamma 109.38231000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 51.56245131
_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 -0.07916721 0.52219798 0.13144878 1
C C1 1 0.53888763 0.75788102 0.47185375 1
C C2 1 0.26188626 0.20423076 0.79265548 1
C C3 1 0.31591897 0.31190925 0.41783433 1
C C4 1 0.76485862 0.20909121 0.27202218 1
C C5 1 0.15880158 -0.00088820 0.55743386 1
C C6 1 0.81702663 0.31519001 0.89584526 1
C C7 1 0.54069642 0.76297027 0.21797185 1
| -154.267178 |
7,720 | C-80174-5232-15 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45185000
_cell_length_b 5.51714000
_cell_length_c 8.22573000
_cell_angle_alpha 116.07225000
_cell_angle_beta 90.00252000
_cell_angle_gamma 90.13580000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 99.94785307
_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 0.27337252 0.50705508 0.96354547 1
C C1 1 0.77105462 0.88633226 0.44589028 1
C C2 1 0.27185946 0.03005707 0.42886067 1
C C3 1 0.27226650 0.64805611 0.16360480 1
C C4 1 0.77193500 1.07322903 0.18148736 1
C C5 1 0.27033705 -0.01278438 0.90238986 1
C C6 1 0.77205119 0.61704096 0.26204818 1
C C7 1 0.27370605 0.43633303 0.43396628 1
C C8 1 0.77071692 0.01741283 0.99180719 1
C C9 1 0.76953271 0.88445617 0.62461038 1
C C10 1 0.77344036 0.46759566 0.86950247 1
C C11 1 0.27330702 0.34462924 0.57857048 1
C C12 1 0.77349983 0.39399836 0.68442692 1
C C13 1 0.77318212 0.39534919 0.32670162 1
C C14 1 0.27171469 0.96325956 0.23059023 1
C C15 1 0.26954094 -0.08883219 0.71439020 1
| -154.16872 |
1,484 | C-53848-9695-35 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48131000
_cell_length_b 3.68952000
_cell_length_c 4.84469000
_cell_angle_alpha 57.35673000
_cell_angle_beta 75.15152000
_cell_angle_gamma 70.32135000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.00942304
_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 0.00079400 0.56966026 0.51314007 1
C C1 1 0.26081957 0.62567536 -0.05879224 1
C C2 1 0.03655039 0.86457318 1.14799608 1
C C3 1 0.45801553 0.15212334 0.01717264 1
C C4 1 0.57905112 0.28191964 0.64420383 1
C C5 1 0.78019370 0.80836332 0.71968411 1
| -154.311627 |
4,312 | C-134208-315-37 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43025000
_cell_length_b 4.16007000
_cell_length_c 4.89014000
_cell_angle_alpha 62.99712000
_cell_angle_beta 56.49775000
_cell_angle_gamma 75.48278000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 66.95996619
_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 0.77846250 0.94896025 0.16360570 1
C C1 1 0.42457944 0.81768584 0.02110005 1
C C2 1 0.77857165 0.30761711 0.81401287 1
C C3 1 0.11019232 0.71544687 0.02221772 1
C C4 1 0.77845439 0.07807712 0.39207177 1
C C5 1 0.42469021 0.21167026 -0.11253433 1
C C6 1 0.11013697 0.31351788 0.20085420 1
C C7 1 0.13250552 0.81756226 0.66721177 1
C C8 1 0.13245688 0.21161032 0.53355145 1
C C9 1 0.44692228 0.31345053 0.53242352 1
C C10 1 0.77844183 0.72098601 0.74121956 1
C C11 1 0.44678262 0.71535024 0.35386632 1
| -154.196304 |
1,877 | C-148234-7928-19 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45340000
_cell_length_b 5.63883000
_cell_length_c 4.16952000
_cell_angle_alpha 60.46350000
_cell_angle_beta 89.98175000
_cell_angle_gamma 77.35115000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 48.57295225
_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 -0.04988964 0.81851045 0.43401080 1
C C1 1 0.70881859 0.29274872 -0.12600187 1
C C2 1 0.51380938 0.68948286 0.02667141 1
C C3 1 0.21683015 0.27433833 0.73089889 1
C C4 1 1.24922824 0.21603403 0.42345771 1
C C5 1 0.42055597 0.87692707 0.57877069 1
C C6 1 -0.01672239 0.74829480 0.17106894 1
C C7 1 0.68262391 0.35047815 0.18193933 1
| -154.16691 |
6,212 | C-142777-6074-46 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43088000
_cell_length_b 4.20389000
_cell_length_c 5.87469000
_cell_angle_alpha 73.36720000
_cell_angle_beta 83.53311000
_cell_angle_gamma 90.14742000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 57.11821606
_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 0.25182360 0.52818497 0.10640800 1
C C1 1 0.75145983 0.69495111 0.10735994 1
C C2 1 0.25144317 0.19493038 0.10739815 1
C C3 1 0.86988779 0.56280351 0.60737508 1
C C4 1 0.75180581 0.02816695 0.10644254 1
C C5 1 0.36956823 0.72960492 0.60830656 1
C C6 1 0.36988546 1.06279877 0.60739093 1
C C7 1 -0.13043108 0.22959620 0.60831741 1
| -154.444938 |
6,697 | C-13919-5282-13 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.39576000
_cell_length_b 3.31163000
_cell_length_c 5.87156000
_cell_angle_alpha 80.85521000
_cell_angle_beta 63.95303000
_cell_angle_gamma 87.38562000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 58.54664346
_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 0.22405908 1.01732022 0.70816959 1
C C1 1 0.37678424 0.29202285 0.26513041 1
C C2 1 0.73687668 0.51892800 0.69022681 1
C C3 1 0.70904868 -0.06521568 0.26465263 1
C C4 1 0.75800468 0.59927677 0.11060302 1
C C5 1 0.43896108 0.14386522 0.86430476 1
C C6 1 0.10197589 0.24750643 0.12674630 1
C C7 1 0.77927210 0.80675000 0.85807767 1
C C8 1 0.19405844 0.39116089 0.53841906 1
C C9 1 0.50517964 0.72249751 0.54008854 1
| -154.309077 |
1,102 | C-13937-9715-8 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48476000
_cell_length_b 5.64679000
_cell_length_c 5.12645000
_cell_angle_alpha 123.47973000
_cell_angle_beta 90.00258000
_cell_angle_gamma 89.99070000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 59.99444625
_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 -0.03818367 0.83821740 0.76017155 1
C C1 1 0.46178365 0.43047553 0.36383448 1
C C2 1 0.46176579 0.15770256 0.66656226 1
C C3 1 0.96178872 0.15122021 0.84631572 1
C C4 1 0.96189758 0.61215341 0.84622224 1
C C5 1 0.46180333 0.74039507 0.56466148 1
C C6 1 -0.03826528 0.39495229 0.17580669 1
C C7 1 -0.03823452 0.69779158 0.17599129 1
C C8 1 0.46188439 0.42544114 0.66633722 1
C C9 1 0.46183209 0.84968081 0.36450248 1
| -154.146803 |
5,262 | C-80148-5004-7 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47432000
_cell_length_b 5.78311000
_cell_length_c 7.55052000
_cell_angle_alpha 103.93564000
_cell_angle_beta 80.55947000
_cell_angle_gamma 89.97106000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 103.35179731
_cell_formula_units_Z 16
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 1.13584346 0.04662275 0.43595492 1
C C1 1 0.72285693 0.51830160 0.25885430 1
C C2 1 0.01419221 0.49039863 0.68469305 1
C C3 1 -0.07797477 0.42442407 0.86765758 1
C C4 1 -0.05352554 0.14843959 0.82133254 1
C C5 1 0.27241605 0.50988524 0.16251967 1
C C6 1 0.42200331 0.02544795 0.86966210 1
C C7 1 0.36758482 0.50642071 0.97579233 1
C C8 1 -0.36426893 0.44482237 0.43382927 1
C C9 1 0.53836642 0.60788765 0.63558034 1
C C10 1 0.69090358 -0.03354266 0.32779465 1
C C11 1 0.04594935 0.98020678 0.61869783 1
C C12 1 0.11275345 0.32215415 0.48242903 1
C C13 1 0.33340087 -0.04958879 0.04417373 1
C C14 1 0.78495959 0.96056720 0.14092160 1
C C15 1 0.52241731 0.86290664 0.66771265 1
| -154.109008 |
5,291 | C-57120-3338-59 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.51800000
_cell_length_b 3.93683000
_cell_length_c 5.04937000
_cell_angle_alpha 88.31044000
_cell_angle_beta 69.18458000
_cell_angle_gamma 80.24545000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 46.08499424
_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 0.18477251 0.28061089 0.17430439 1
C C1 1 0.52928368 0.38032472 0.35892699 1
C C2 1 0.74766531 0.70775618 0.88609368 1
C C3 1 0.42513719 0.19504009 0.64314165 1
C C4 1 0.39963034 0.91120217 0.14551846 1
C C5 1 0.96239643 0.95463581 0.64806292 1
C C6 1 0.30631111 0.75049275 0.38735088 1
C C7 1 0.28685304 0.46699299 0.89085943 1
| -154.127599 |
1,798 | C-136247-3248-1 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.63087000
_cell_length_b 3.27118000
_cell_length_c 3.27184000
_cell_angle_alpha 80.83931000
_cell_angle_beta 104.48237000
_cell_angle_gamma 104.48833000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 36.23496195
_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 0.88183306 0.37532632 0.77308161 1
C C1 1 0.50063191 0.74553597 0.18832571 1
C C2 1 0.26335022 -0.04026141 0.40083108 1
C C3 1 0.88191957 0.69272758 0.45658585 1
C C4 1 0.50077661 0.10667898 0.82764695 1
C C5 1 0.26336565 0.32053155 1.03898380 1
| -154.19958 |
8,183 | C-141035-7356-4 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45191000
_cell_length_b 6.12974000
_cell_length_c 4.54752000
_cell_angle_alpha 40.63676000
_cell_angle_beta 105.68866000
_cell_angle_gamma 101.57899000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 42.85255432
_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 0.74105426 0.43434289 0.82182179 1
C C1 1 0.05287210 0.11701757 0.76620452 1
C C2 1 0.21254407 0.24584592 -0.04664006 1
C C3 1 0.32792703 0.92442862 0.50577741 1
C C4 1 0.48415030 0.05372145 0.69239591 1
C C5 1 0.79928094 0.73589365 0.63703762 1
| -154.255761 |
7,875 | C-176644-8612-10 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.23422000
_cell_length_b 2.46995000
_cell_length_c 5.18205000
_cell_angle_alpha 90.01312000
_cell_angle_beta 90.85921000
_cell_angle_gamma 67.56308000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 38.25743944
_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 0.57488316 0.20161300 0.92371066 1
C C1 1 0.57555472 0.70119425 0.77101982 1
C C2 1 0.21881961 0.37990693 0.14173558 1
C C3 1 0.94192306 1.01876773 0.14273031 1
C C4 1 0.58562613 0.69652615 0.51412822 1
C C5 1 0.58608802 0.19632393 0.36150170 1
| -154.257683 |
7,862 | C-148240-6826-15 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48200000
_cell_length_b 3.79454000
_cell_length_c 6.72804000
_cell_angle_alpha 61.69739000
_cell_angle_beta 100.68312000
_cell_angle_gamma 90.05630000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 54.54580354
_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 1.20624915 0.07759829 0.67406874 1
C C1 1 0.44261038 0.94759243 0.14402225 1
C C2 1 0.77492539 0.93491826 0.81037931 1
C C3 1 0.52991962 0.50350328 0.31895354 1
C C4 1 0.86601925 0.07400294 0.99156077 1
C C5 1 0.43938879 0.36483832 0.13761304 1
C C6 1 0.86289090 0.49093015 0.98523440 1
C C7 1 1.09793122 0.36101304 0.45495125 1
| -154.095904 |
6,104 | C-57152-1382-4 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47264000
_cell_length_b 4.94704000
_cell_length_c 4.80257000
_cell_angle_alpha 75.08068000
_cell_angle_beta 59.04490000
_cell_angle_gamma 59.97674000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 43.61930219
_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 0.69306477 0.63788171 -0.02432142 1
C C1 1 0.52631494 0.30464626 0.47566203 1
C C2 1 1.15212469 0.30467423 0.84968394 1
C C3 1 0.31887452 0.13790968 0.34970049 1
C C4 1 0.69306477 0.13788171 0.97567858 1
C C5 1 0.31887452 0.63790968 0.34970049 1
C C6 1 0.15212469 0.80467423 -0.15031606 1
C C7 1 -0.47368506 0.80464626 0.47566203 1
| -154.529293 |
644 | C-90863-258-3 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42605000
_cell_length_b 4.15637000
_cell_length_c 6.21925000
_cell_angle_alpha 109.93519000
_cell_angle_beta 101.21532000
_cell_angle_gamma 90.04094000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 57.67558300
_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 1.13057019 0.06714939 0.44755838 1
C C1 1 0.46619346 0.28341494 0.12358659 1
C C2 1 0.15068450 0.43877738 0.48956812 1
C C3 1 0.59274060 0.52319481 0.37159698 1
C C4 1 0.61618534 0.89613847 0.41592901 1
C C5 1 0.91805895 0.13775675 0.02548444 1
C C6 1 0.82353603 0.82321023 0.83519384 1
C C7 1 0.27617963 0.67726692 0.73741873 1
| -154.229448 |
6,498 | C-107730-3141-44 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47421000
_cell_length_b 4.80460000
_cell_length_c 4.28182000
_cell_angle_alpha 89.99433000
_cell_angle_beta 90.00548000
_cell_angle_gamma 121.04496000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 43.60967436
_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 0.22527949 0.54294738 0.43016095 1
C C1 1 0.22572563 0.04293856 0.59676925 1
C C2 1 0.35258878 0.66909819 1.09675361 1
C C3 1 0.72576633 0.04312641 0.09675748 1
C C4 1 0.85257012 0.16892920 0.43009558 1
C C5 1 0.35258987 0.16910494 -0.06991600 1
C C6 1 0.72561780 0.54310189 0.93014925 1
C C7 1 0.85219367 0.66891833 0.59676939 1
| -154.521783 |
2,637 | C-102871-6259-63 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48013000
_cell_length_b 2.48043000
_cell_length_c 8.54143000
_cell_angle_alpha 98.34246000
_cell_angle_beta 98.33753000
_cell_angle_gamma 120.02606000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 43.53553970
_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 0.66390848 0.72435732 0.28483732 1
C C1 1 1.05971084 0.45369092 0.34739316 1
C C2 1 0.64136794 0.36917006 0.59599531 1
C C3 1 0.74596108 0.13978112 1.03373093 1
C C4 1 0.47523470 0.53602851 0.09638170 1
C C5 1 0.83135401 0.55798973 0.78527974 1
C C6 1 0.24545901 0.63982168 0.53343883 1
C C7 1 0.56063055 0.95418895 0.84793951 1
| -154.532298 |
10 | C-92109-5617-13 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.41045000
_cell_length_b 5.76694000
_cell_length_c 6.97845000
_cell_angle_alpha 90.25225000
_cell_angle_beta 99.80664000
_cell_angle_gamma 90.77288000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C14
_cell_volume 95.57852392
_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 0.60256285 0.29060134 0.56492222 1
C C1 1 0.85887814 0.00050173 0.08922258 1
C C2 1 0.89741209 0.39592603 0.16926950 1
C C3 1 -0.04439842 0.59878219 0.29263909 1
C C4 1 0.55244146 0.89332648 0.48309371 1
C C5 1 0.14796571 0.34545861 0.65517160 1
C C6 1 0.51442524 0.12857950 0.39311622 1
C C7 1 -0.05079092 0.16114477 0.26143737 1
C C8 1 0.30855511 0.95079520 -0.00358528 1
C C9 1 0.79665622 0.41588126 -0.04262994 1
C C10 1 0.20561336 -0.11373174 0.79653660 1
C C11 1 0.24632192 0.41136386 0.85487578 1
C C12 1 0.65363334 -0.12036145 0.69478852 1
C C13 1 0.49191160 0.69102134 0.35874313 1
| -154.090911 |
2,481 | C-106842-844-7 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48074000
_cell_length_b 2.48026000
_cell_length_c 8.29947000
_cell_angle_alpha 98.59966000
_cell_angle_beta 89.98409000
_cell_angle_gamma 120.02753000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 43.54873210
_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 0.09902471 0.53447298 0.16728792 1
C C1 1 0.74444759 0.82560502 0.10503436 1
C C2 1 0.26621657 -0.13022166 0.67042494 1
C C3 1 0.16133245 0.66004088 0.35634190 1
C C4 1 0.91174914 0.16105201 0.60811976 1
C C5 1 0.84914538 0.03575306 0.41905194 1
C C6 1 0.32783037 0.99367407 0.85684182 1
C C7 1 0.68220579 0.70210155 0.91862896 1
| -154.529148 |
6,259 | C-145343-7716-33 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.32439000
_cell_length_b 5.44325000
_cell_length_c 3.32340000
_cell_angle_alpha 127.20342000
_cell_angle_beta 96.55014000
_cell_angle_gamma 86.35521000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 47.58619343
_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 0.06697052 0.17088513 0.67801559 1
C C1 1 0.16785086 0.68786323 0.79913546 1
C C2 1 0.08861919 0.52110529 0.00634912 1
C C3 1 0.33843359 1.00417125 0.23635762 1
C C4 1 0.69323053 0.00416213 0.59178766 1
C C5 1 0.44020608 0.52129532 0.35790256 1
C C6 1 0.81409437 0.68805125 0.44474054 1
C C7 1 0.41767517 0.17126401 1.02959514 1
| -154.188495 |
3,074 | C-184058-8674-42 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.51149000
_cell_length_b 4.18984000
_cell_length_c 4.11243000
_cell_angle_alpha 119.40225000
_cell_angle_beta 89.98754000
_cell_angle_gamma 107.60860000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.35598372
_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 0.72402739 0.25622495 0.75147918 1
C C1 1 0.72389375 0.25600498 0.38223822 1
C C2 1 -0.08339046 0.64426259 0.09570931 1
C C3 1 -0.08329329 0.64428834 0.42622365 1
C C4 1 0.11045485 0.03257033 0.77074395 1
C C5 1 0.11058895 0.03225892 0.13931558 1
| -154.230425 |
Subsets and Splits