Unnamed: 0
int64 2
10.1k
| material_id
stringlengths 12
16
| cif
stringlengths 939
1.86k
| energy_per_atom
float64 -154.56
-154.07
|
|---|---|---|---|
4,572 | C-157693-2980-50 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.49093000
_cell_length_b 3.59230000
_cell_length_c 4.35487000
_cell_angle_alpha 84.29837000
_cell_angle_beta 73.40453000
_cell_angle_gamma 69.68572000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.02213497
_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 0.19353958 0.21887620 0.09543019 1
C C1 1 0.90395625 0.58911791 0.30153351 1
C C2 1 0.29813470 0.58904044 0.51380773 1
C C3 1 1.01137412 -0.04020552 0.71950562 1
C C4 1 0.38101202 0.21883318 0.71964306 1
C C5 1 -0.17757966 0.96002089 0.09564300 1
| -154.1971 |
1,352 | C-172919-5077-5 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48112000
_cell_length_b 3.68904000
_cell_length_c 4.21726000
_cell_angle_alpha 75.26977000
_cell_angle_beta 90.01368000
_cell_angle_gamma 109.63347000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.00718037
_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 0.17521827 0.38231683 0.39052015 1
C C1 1 0.43375326 0.89943249 0.81874704 1
C C2 1 0.75340567 0.53896200 0.52161520 1
C C3 1 0.20982917 0.45407545 1.02509215 1
C C4 1 0.63123773 0.29711954 0.89424588 1
C C5 1 0.95269071 0.93716059 0.59686608 1
| -154.310428 |
9,541 | C-22171-5899-3 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.51696000
_cell_length_b 6.18329000
_cell_length_c 8.38405000
_cell_angle_alpha 102.54211000
_cell_angle_beta 90.76007000
_cell_angle_gamma 89.60760000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C20
_cell_volume 127.35576631
_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 0.02673269 0.08042393 0.61690875 1
C C1 1 0.97090745 0.52376948 0.84234127 1
C C2 1 -0.02892465 0.77226259 0.82924146 1
C C3 1 0.45092820 1.14195778 0.24460514 1
C C4 1 -0.07121077 0.97486855 0.97644241 1
C C5 1 0.48787096 0.65681162 0.23659948 1
C C6 1 0.95759672 0.17701541 0.32789628 1
C C7 1 0.48506322 0.79026082 0.72554780 1
C C8 1 0.98480671 0.66365944 0.47576371 1
C C9 1 0.46507577 0.40991836 0.76029583 1
C C10 1 0.49317375 0.52554067 0.08904851 1
C C11 1 0.48271753 0.38735513 0.57898966 1
C C12 1 0.32553147 0.18865145 0.78343462 1
C C13 1 0.42588921 1.05705515 1.06359281 1
C C14 1 0.99273085 0.44607124 1.00487830 1
C C15 1 0.52804784 -0.00043388 0.67055999 1
C C16 1 0.98319640 0.25262011 0.51375514 1
C C17 1 0.98771501 0.68703947 0.32245611 1
C C18 1 0.13479452 0.18931943 0.94527673 1
C C19 1 1.48614183 0.62541153 0.55932890 1
| -154.095423 |
8,238 | C-13946-920-27 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.31468000
_cell_length_b 3.62529000
_cell_length_c 5.59889000
_cell_angle_alpha 85.76525000
_cell_angle_beta 88.11501000
_cell_angle_gamma 74.72243000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 64.71891032
_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 0.79404300 0.24764794 0.09281866 1
C C1 1 0.37745541 0.84037922 0.88419089 1
C C2 1 0.39666994 0.17971682 0.72943723 1
C C3 1 0.71789495 0.13394473 0.52739547 1
C C4 1 0.64320378 0.45181531 0.86289845 1
C C5 1 1.13676397 0.91835492 0.08894227 1
C C6 1 0.56443233 0.33619369 0.29727932 1
C C7 1 -0.03613952 0.40634600 0.65910781 1
C C8 1 0.98075298 0.74540955 0.50427090 1
C C9 1 0.22196496 0.66417612 0.30045450 1
| -154.13591 |
7,388 | C-40104-915-36 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.44458000
_cell_length_b 4.80459000
_cell_length_c 5.49309000
_cell_angle_alpha 109.55658000
_cell_angle_beta 89.99229000
_cell_angle_gamma 104.75796000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 58.53277959
_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 0.69483892 0.80331284 0.35061449 1
C C1 1 0.22729994 0.87772967 0.98805726 1
C C2 1 0.69689812 0.81082373 0.61870237 1
C C3 1 0.79345069 1.00981948 0.89651942 1
C C4 1 0.26974615 0.95369568 0.27656567 1
C C5 1 0.05346984 0.52952551 0.82583050 1
C C6 1 0.54034082 0.50206767 0.65128374 1
C C7 1 0.43816026 0.29043633 0.38306178 1
C C8 1 -0.03163210 0.35809911 0.01269512 1
C C9 1 0.51865307 0.45376568 0.19110546 1
| -154.18505 |
10,095 | C-176683-1873-21 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.89345000
_cell_length_b 2.42474000
_cell_length_c 8.34916000
_cell_angle_alpha 63.02296000
_cell_angle_beta 58.76292000
_cell_angle_gamma 87.29586000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.25404078
_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 1.14066867 0.60398368 0.00874846 1
C C1 1 0.80702776 0.60378796 0.34204930 1
C C2 1 0.25138594 0.26944908 0.89790373 1
C C3 1 0.58571561 0.26927548 0.56446153 1
C C4 1 0.91766930 0.26909262 0.23127434 1
C C5 1 0.47490712 0.60397088 0.67536384 1
| -154.387439 |
1,809 | C-157693-2980-49 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48735000
_cell_length_b 4.30612000
_cell_length_c 4.30369000
_cell_angle_alpha 119.98390000
_cell_angle_beta 73.25074000
_cell_angle_gamma 125.25598000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 32.60351893
_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 0.94948855 0.13910873 0.68218251 1
C C1 1 0.19967418 0.22248587 0.34892159 1
C C2 1 1.19967418 0.55581920 1.01558825 1
C C3 1 -0.05051145 0.80577540 0.01551585 1
C C4 1 0.19967418 -0.11084746 0.68225492 1
C C5 1 0.94948855 0.47244206 0.34884918 1
| -154.546704 |
9,284 | C-113045-1591-54 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42574000
_cell_length_b 3.92289000
_cell_length_c 7.21412000
_cell_angle_alpha 93.42795000
_cell_angle_beta 76.62271000
_cell_angle_gamma 64.86976000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 59.48323460
_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 -0.10410930 0.56335376 0.77451864 1
C C1 1 0.89671673 0.22891191 0.10717880 1
C C2 1 0.39531634 0.48053216 0.85768002 1
C C3 1 0.39659571 0.97913402 0.35720257 1
C C4 1 0.89566553 -0.26986723 0.60755696 1
C C5 1 0.39626319 0.31276573 0.02432980 1
C C6 1 0.89778020 1.06127968 0.27385278 1
C C7 1 0.39621750 -0.18710993 0.52433823 1
| -154.429325 |
6,252 | C-126165-3752-16 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45251000
_cell_length_b 5.91512000
_cell_length_c 4.55662000
_cell_angle_alpha 136.64238000
_cell_angle_beta 105.52901000
_cell_angle_gamma 78.06341000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.71849747
_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 0.81973474 0.18996786 0.93273736 1
C C1 1 0.24936717 0.69613432 0.29641745 1
C C2 1 0.77926023 0.50591605 0.16554748 1
C C3 1 0.35058496 0.99993015 0.80254195 1
C C4 1 0.08712674 0.82146969 0.09461765 1
C C5 1 0.51629696 0.87622273 0.00618190 1
| -154.214469 |
3,096 | C-102873-2379-26 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48470000
_cell_length_b 3.82443000
_cell_length_c 5.78452000
_cell_angle_alpha 73.94545000
_cell_angle_beta 64.51229000
_cell_angle_gamma 71.01411000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 46.31456133
_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 0.66444984 0.72674307 0.63446883 1
C C1 1 -0.05946506 1.39509152 1.02640780 1
C C2 1 0.44561535 0.17279383 0.13244358 1
C C3 1 0.50768299 0.15476388 0.57736252 1
C C4 1 -0.01781756 0.65147091 0.35471400 1
C C5 1 0.17006606 0.50423170 0.74042566 1
C C6 1 0.12628561 0.24824692 0.41223738 1
C C7 1 0.60199886 0.74472987 0.18939813 1
| -154.223311 |
7,066 | C-107742-8736-12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42628000
_cell_length_b 4.81434000
_cell_length_c 6.35574000
_cell_angle_alpha 113.99796000
_cell_angle_beta 101.01364000
_cell_angle_gamma 59.68769000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 58.54171569
_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 1.15744293 0.80852167 0.78274063 1
C C1 1 0.62765272 0.19343801 0.49300667 1
C C2 1 1.03298317 0.59245547 0.09883309 1
C C3 1 0.50066431 -0.02031000 0.81245824 1
C C4 1 0.14891453 0.35265707 0.85388908 1
C C5 1 0.22194072 1.04942352 0.39338120 1
C C6 1 0.43888582 0.73608198 0.19830677 1
C C7 1 0.51016200 0.43421038 0.73874102 1
| -154.242951 |
2,158 | C-145340-6787-40 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67313000
_cell_length_b 4.64103000
_cell_length_c 4.34781000
_cell_angle_alpha 93.89955000
_cell_angle_beta 108.15483000
_cell_angle_gamma 124.78877000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 69.84129388
_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 0.46404705 0.87540686 0.76920401 1
C C1 1 1.13562065 0.50151939 0.48127322 1
C C2 1 0.44800711 0.17965309 0.67270359 1
C C3 1 1.08687948 0.16938987 0.60772640 1
C C4 1 0.00420685 -0.09692889 0.07697414 1
C C5 1 0.74825712 0.47323809 0.30099673 1
C C6 1 0.43065621 0.11190437 0.30238066 1
C C7 1 0.80116848 0.49703670 0.96939427 1
C C8 1 0.46262690 0.81887517 0.12586714 1
C C9 1 0.11340846 0.46892475 0.10737732 1
C C10 1 0.80802236 0.84122504 0.31064697 1
C C11 1 -0.07508484 0.09861047 0.87029144 1
| -154.069389 |
3,662 | C-134213-109-26 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48436000
_cell_length_b 3.82411000
_cell_length_c 5.22763000
_cell_angle_alpha 99.00585000
_cell_angle_beta 90.01120000
_cell_angle_gamma 108.93795000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 46.32829403
_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 0.41312414 0.13438848 0.50874529 1
C C1 1 0.80189967 -0.08736040 0.40265381 1
C C2 1 0.62809459 0.56294086 0.56609866 1
C C3 1 0.17590862 0.65809084 0.73056609 1
C C4 1 0.92539184 0.15655611 0.95299190 1
C C5 1 0.74868390 0.80659391 0.11632362 1
C C6 1 0.37786080 1.06176278 0.78859055 1
C C7 1 0.13729504 0.58404232 0.01018038 1
| -154.220578 |
8,253 | C-76001-9027-58 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46477000
_cell_length_b 4.25127000
_cell_length_c 8.82532000
_cell_angle_alpha 62.30923000
_cell_angle_beta 97.98907000
_cell_angle_gamma 89.97892000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 80.86643727
_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 0.54799593 0.94500126 0.50449890 1
C C1 1 0.22855730 0.09259440 0.87673270 1
C C2 1 0.63828937 0.61923781 0.69316874 1
C C3 1 0.27543515 0.34829535 0.96109538 1
C C4 1 1.00968476 0.86846763 0.42515652 1
C C5 1 0.13771380 0.42209356 0.69287526 1
C C6 1 0.91520890 0.06712514 0.23536357 1
C C7 1 0.04887462 0.45187266 0.50693472 1
C C8 1 0.73430211 0.57805309 0.88272433 1
C C9 1 0.53881101 0.30031083 0.48593678 1
C C10 1 0.74011016 0.89913863 0.89955279 1
C C11 1 0.37266009 0.15880972 0.15036960 1
| -154.097762 |
2,910 | C-92114-1640-42 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47522000
_cell_length_b 3.72227000
_cell_length_c 4.24952000
_cell_angle_alpha 64.01533000
_cell_angle_beta 89.97734000
_cell_angle_gamma 89.96407000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.19478429
_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 1.02073018 1.03590444 0.49876293 1
C C1 1 0.52110660 0.05588116 0.27591726 1
C C2 1 0.02106599 0.60099277 0.77667637 1
C C3 1 0.52097338 0.49031829 0.99806251 1
C C4 1 0.52090656 0.64741545 0.27597664 1
C C5 1 1.02088170 0.44455598 0.49858089 1
| -154.288783 |
7,485 | C-47660-7998-48 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43673000
_cell_length_b 5.73405000
_cell_length_c 4.68168000
_cell_angle_alpha 52.35957000
_cell_angle_beta 104.89707000
_cell_angle_gamma 115.09452000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 46.90917116
_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 0.38281283 0.15088416 0.79348451 1
C C1 1 0.70720136 0.97382991 -0.20628932 1
C C2 1 0.84121280 0.70711614 0.59089863 1
C C3 1 0.50198325 -0.07962317 0.48694823 1
C C4 1 0.57072983 0.18074043 0.10748763 1
C C5 1 0.84065582 0.50478951 -0.00451594 1
C C6 1 0.56979442 0.49459902 0.47947857 1
C C7 1 0.49940100 0.61350240 1.09994479 1
| -154.162216 |
896 | C-152552-1045-42 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47969000
_cell_length_b 2.56492000
_cell_length_c 5.72939000
_cell_angle_alpha 89.77742000
_cell_angle_beta 102.43053000
_cell_angle_gamma 89.94111000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.58553086
_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 0.58384004 0.94812930 0.43492759 1
C C1 1 0.15995620 0.94641063 0.58913163 1
C C2 1 0.50538852 0.44910461 0.27451419 1
C C3 1 0.93291598 0.44819720 0.12943322 1
C C4 1 0.23865533 0.44354082 0.74973326 1
C C5 1 0.81101403 0.44319884 0.89414122 1
| -154.287686 |
3,989 | C-170884-261-39 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.06212000
_cell_length_b 4.91216000
_cell_length_c 7.29028000
_cell_angle_alpha 112.63449000
_cell_angle_beta 117.20361000
_cell_angle_gamma 68.29347000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 87.46872174
_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 0.74440927 0.53267125 0.87106068 1
C C1 1 0.23201621 0.04551766 0.87109821 1
C C2 1 -0.02817599 0.94971255 0.19746105 1
C C3 1 0.77513243 0.76250434 0.50676207 1
C C4 1 0.52253998 0.34415130 0.66649886 1
C C5 1 0.45732730 0.44469400 0.18808757 1
C C6 1 0.15783619 0.34564898 0.98404790 1
C C7 1 0.64075349 0.84073312 0.97530265 1
C C8 1 0.83624574 1.02809070 0.66610052 1
C C9 1 0.38059967 0.74460559 0.30128687 1
C C10 1 0.87064505 0.25788079 0.30159801 1
C C11 1 0.09062948 0.44653660 0.50654491 1
| -154.249219 |
1,483 | C-157701-8688-47 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48188000
_cell_length_b 3.74012000
_cell_length_c 3.84657000
_cell_angle_alpha 90.00826000
_cell_angle_beta 90.00324000
_cell_angle_gamma 90.00564000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.70589707
_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 0.23478170 0.66466160 0.26605035 1
C C1 1 0.23472390 0.39823738 0.56104342 1
C C2 1 0.73462146 0.16058354 0.56097977 1
C C3 1 0.73474761 0.89410850 0.26599247 1
C C4 1 0.73442283 0.16044980 -0.02929102 1
C C5 1 0.23452910 0.39819348 0.97078051 1
| -154.154848 |
938 | C-176665-1085-9 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48123000
_cell_length_b 3.68796000
_cell_length_c 4.21798000
_cell_angle_alpha 75.00816000
_cell_angle_beta 89.94220000
_cell_angle_gamma 70.36792000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 34.95942728
_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 0.82635880 0.49592629 0.88099091 1
C C1 1 0.28393661 0.58470576 0.37646193 1
C C2 1 0.70518341 0.74193603 0.50701090 1
C C3 1 1.02796911 0.09837887 0.80515722 1
C C4 1 0.24829984 0.65256740 0.01160740 1
C C5 1 0.50746503 0.13903275 0.58285283 1
| -154.308051 |
322 | C-172965-3737-9 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.51292000
_cell_length_b 4.79465000
_cell_length_c 5.87589000
_cell_angle_alpha 65.20319000
_cell_angle_beta 77.35232000
_cell_angle_gamma 74.54766000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 61.47881756
_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 0.20749307 0.44104976 0.53742246 1
C C1 1 0.73748958 0.03718406 0.87836959 1
C C2 1 0.28137842 0.58721742 0.24254114 1
C C3 1 0.30622057 1.07448212 0.70792012 1
C C4 1 0.53639160 1.02101831 0.29530396 1
C C5 1 0.45743039 0.33758438 0.14009736 1
C C6 1 0.59827415 0.55648207 0.63785633 1
C C7 1 0.71592369 0.80190204 0.15604464 1
C C8 1 0.47516875 0.89293279 0.55087547 1
C C9 1 0.56979338 0.34962574 0.90002342 1
| -154.13694 |
2,833 | C-47614-719-16 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45003000
_cell_length_b 3.36378000
_cell_length_c 7.55245000
_cell_angle_alpha 98.97305000
_cell_angle_beta 99.34566000
_cell_angle_gamma 68.68841000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 56.89741093
_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 0.11757558 1.19431419 0.29784246 1
C C1 1 0.65682729 0.20609349 0.38975097 1
C C2 1 0.72721755 0.26053145 0.58582612 1
C C3 1 1.17619492 0.45527273 0.67700071 1
C C4 1 0.03274945 1.17189389 0.10534354 1
C C5 1 0.42058453 0.10682855 0.81730693 1
C C6 1 0.49226483 0.16008677 0.01324900 1
C C7 1 -0.02840046 -0.08716237 0.72644616 1
| -154.197591 |
9,814 | C-34615-6034-27 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42631000
_cell_length_b 4.81640000
_cell_length_c 6.26725000
_cell_angle_alpha 71.30256000
_cell_angle_beta 78.75560000
_cell_angle_gamma 59.70862000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 59.85308928
_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 0.12009288 0.66980589 0.71543107 1
C C1 1 -0.00478476 0.67340976 -0.04345065 1
C C2 1 -0.01921593 0.15238956 1.02349756 1
C C3 1 0.71086527 0.62904323 0.61445525 1
C C4 1 0.62860649 0.48419457 0.06807255 1
C C5 1 0.92056937 0.52235350 0.41250818 1
C C6 1 0.51064004 0.48274248 0.31085917 1
C C7 1 0.63858204 0.00735252 0.99703398 1
| -154.264684 |
5,532 | C-126171-2991-20 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48132000
_cell_length_b 3.68882000
_cell_length_c 4.21805000
_cell_angle_alpha 75.23179000
_cell_angle_beta 89.96965000
_cell_angle_gamma 109.64608000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.00175067
_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 0.13092770 0.92547600 0.85224460 1
C C1 1 0.93336972 0.52825489 0.77630555 1
C C2 1 -0.19164150 0.28525592 0.14912754 1
C C3 1 0.38641873 0.44146198 0.28033611 1
C C4 1 0.35486742 0.37091178 0.64565364 1
C C5 1 0.61151892 0.88709032 0.07405667 1
| -154.31189 |
3,332 | C-176654-3153-32 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.44818000
_cell_length_b 3.49997000
_cell_length_c 7.60070000
_cell_angle_alpha 100.10336000
_cell_angle_beta 89.97850000
_cell_angle_gamma 110.51200000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 59.92003699
_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 -0.23031958 0.02985708 -0.01448942 1
C C1 1 0.35935978 0.21016646 0.36813359 1
C C2 1 0.13395280 0.75981993 -0.01785069 1
C C3 1 0.60141377 0.68993960 0.69335116 1
C C4 1 0.01721447 0.52233763 0.78048956 1
C C5 1 0.97864998 0.45053035 0.10870694 1
C C6 1 0.56388618 0.62137863 0.49858385 1
C C7 1 0.50560318 0.50263643 0.22349514 1
C C8 1 0.71394027 0.92000952 0.36843743 1
C C9 1 0.80669765 0.10398766 0.79948865 1
| -154.080959 |
9,254 | C-40102-7970-21 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48287000
_cell_length_b 6.63932000
_cell_length_c 6.19080000
_cell_angle_alpha 52.59567000
_cell_angle_beta 101.54808000
_cell_angle_gamma 89.98810000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C14
_cell_volume 78.44757319
_cell_formula_units_Z 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 1.23671773 0.28393153 0.00438982 1
C C1 1 0.38767437 0.16065472 0.30627207 1
C C2 1 0.10181565 0.94843622 0.72866244 1
C C3 1 0.78386999 -0.08110375 0.09671281 1
C C4 1 -0.05191306 0.76863544 0.42177997 1
C C5 1 0.67807822 0.45015979 0.88428599 1
C C6 1 0.07225253 0.20811311 0.67465220 1
C C7 1 0.77229594 0.54557615 0.06875570 1
C C8 1 0.36363765 0.42036310 0.25247893 1
C C9 1 0.95988412 -0.00406295 0.44987930 1
C C10 1 0.69391679 0.82306202 0.91239375 1
C C11 1 0.22255416 0.08521926 0.97651741 1
C C12 1 0.51701397 0.60025437 0.55934975 1
C C13 1 0.50115324 0.37259527 0.53099777 1
| -154.375456 |
6,625 | C-157715-9420-26 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.51382000
_cell_length_b 4.18586000
_cell_length_c 4.18766000
_cell_angle_alpha 70.20409000
_cell_angle_beta 107.45301000
_cell_angle_gamma 72.56610000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.38145872
_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 0.02094499 0.51224021 0.70153544 1
C C1 1 0.53919536 0.79903993 0.02638012 1
C C2 1 0.17108657 0.55615174 0.04576033 1
C C3 1 1.17109319 0.16775126 0.65788748 1
C C4 1 0.53955250 0.18724178 0.41492571 1
C C5 1 0.68929709 0.84281967 0.37091312 1
| -154.231667 |
3,765 | C-72705-6142-47 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.44630000
_cell_length_b 4.57338000
_cell_length_c 7.94179000
_cell_angle_alpha 53.20506000
_cell_angle_beta 71.99517000
_cell_angle_gamma 74.42475000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 67.26008671
_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 0.61412833 0.39816479 0.42758987 1
C C1 1 0.69490221 0.25740844 0.91474458 1
C C2 1 0.20337618 0.47347887 0.30053516 1
C C3 1 1.14073251 0.43350748 0.87974246 1
C C4 1 0.42117182 0.68166888 0.47822362 1
C C5 1 0.62076094 -0.01032418 0.62322090 1
C C6 1 0.83210277 0.79215774 0.51133799 1
C C7 1 0.29884994 0.69866208 0.09022788 1
C C8 1 0.83480065 -0.12368103 0.96547200 1
C C9 1 1.04574905 0.84850722 0.76801495 1
| -154.153282 |
2,120 | C-56466-8042-26 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.51155000
_cell_length_b 4.49559000
_cell_length_c 6.53058000
_cell_angle_alpha 99.22343000
_cell_angle_beta 90.04252000
_cell_angle_gamma 90.01989000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 72.78274258
_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 0.27906771 0.49801037 0.38297128 1
C C1 1 0.27906953 -0.01651172 0.36387743 1
C C2 1 0.27842829 0.78306131 0.51423591 1
C C3 1 0.77924985 0.42247527 0.85433191 1
C C4 1 0.77872773 0.87982643 0.64201431 1
C C5 1 0.28035262 0.52346560 0.17550370 1
C C6 1 0.77912872 0.79687809 0.85509746 1
C C7 1 0.27962588 0.32000439 0.97073085 1
C C8 1 0.28036751 0.84308056 0.16784624 1
C C9 1 0.77891909 0.23586902 0.63817204 1
C C10 1 0.27945900 0.95018671 0.96747228 1
C C11 1 0.27871898 0.26268456 0.49957609 1
| -154.074109 |
7,394 | C-172943-9308-40 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48098000
_cell_length_b 3.68944000
_cell_length_c 4.84280000
_cell_angle_alpha 57.37689000
_cell_angle_beta 75.12389000
_cell_angle_gamma 70.32501000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 34.99659713
_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 0.62217326 0.75592268 0.06916979 1
C C1 1 0.20070321 0.46836250 0.19998517 1
C C2 1 0.87828399 0.81193859 0.49777073 1
C C3 1 0.07714445 0.33898380 0.57292816 1
C C4 1 0.65534653 0.05121304 0.70405243 1
C C5 1 0.39780316 -0.00510411 0.27583213 1
| -154.311158 |
6,059 | C-141035-7356-30 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.49038000
_cell_length_b 3.59347000
_cell_length_c 4.35256000
_cell_angle_alpha 84.29120000
_cell_angle_beta 73.37732000
_cell_angle_gamma 69.66764000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 34.99817842
_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 0.13780646 0.62213270 0.67272699 1
C C1 1 0.66255943 -0.00841477 0.25451508 1
C C2 1 0.76886222 0.36220139 0.67256182 1
C C3 1 -0.04955328 0.62204807 0.04861359 1
C C4 1 1.05609169 -0.00815913 0.46683956 1
C C5 1 0.58030159 0.36241473 1.04874885 1
| -154.194826 |
2,816 | C-176673-628-21 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.44253000
_cell_length_b 4.16716000
_cell_length_c 7.06018000
_cell_angle_alpha 84.62262000
_cell_angle_beta 69.88776000
_cell_angle_gamma 90.06172000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 67.13976741
_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 0.41626670 0.91854015 0.16784705 1
C C1 1 0.78001367 0.60926928 0.80589026 1
C C2 1 0.18512821 0.54235051 0.90099851 1
C C3 1 0.36526843 0.56646511 0.21906600 1
C C4 1 0.57356302 0.27850623 0.50843477 1
C C5 1 -0.03935539 0.43097215 0.12297203 1
C C6 1 0.52096298 0.96240365 0.56264820 1
C C7 1 -0.00938844 0.76618979 0.59259211 1
C C8 1 0.93310573 0.07586075 0.15137704 1
C C9 1 0.12516030 0.46772207 0.45697846 1
| -154.238263 |
8,494 | C-53799-3713-23 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47370000
_cell_length_b 4.92515000
_cell_length_c 6.78997000
_cell_angle_alpha 76.07014000
_cell_angle_beta 97.04108000
_cell_angle_gamma 84.71471000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C14
_cell_volume 79.04845403
_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 0.19455945 0.21245615 0.50679394 1
C C1 1 0.85054386 -0.04608239 0.79770548 1
C C2 1 0.00477831 0.35758514 0.29131464 1
C C3 1 0.41035688 0.54296658 0.21776315 1
C C4 1 0.84310555 0.63919965 0.86806434 1
C C5 1 0.75331017 1.03281450 0.56078102 1
C C6 1 1.27354043 0.36631161 0.66714078 1
C C7 1 0.21832890 0.80817595 0.32152507 1
C C8 1 0.36294946 0.10466245 0.84759352 1
C C9 1 0.74481517 0.78823310 0.46420701 1
C C10 1 0.39207287 0.52596125 0.99207440 1
C C11 1 0.03313428 0.11369740 0.17571306 1
C C12 1 0.76168253 0.54020788 0.66316231 1
C C13 1 0.46438564 0.19308944 1.04345350 1
| -154.248617 |
9,948 | C-80205-231-41 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43157000
_cell_length_b 3.24262000
_cell_length_c 7.71599000
_cell_angle_alpha 71.94785000
_cell_angle_beta 92.51765000
_cell_angle_gamma 93.05469000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 57.73691131
_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 0.07936186 0.29380700 0.76156858 1
C C1 1 0.57936186 0.79380700 1.01156858 1
C C2 1 0.57936186 0.79380700 0.51156858 1
C C3 1 0.07959626 0.62948788 0.59559860 1
C C4 1 1.07936186 0.29380700 0.26156858 1
C C5 1 0.57959626 0.12948788 0.34559860 1
C C6 1 1.07959626 0.62948788 0.09559860 1
C C7 1 0.57959626 0.12948788 0.84559860 1
| -154.450591 |
3,791 | C-189738-7344-18 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48198000
_cell_length_b 4.84326000
_cell_length_c 4.21819000
_cell_angle_alpha 47.41509000
_cell_angle_beta 89.96476000
_cell_angle_gamma 75.11181000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 34.99471665
_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 0.71577344 0.71702985 0.83963294 1
C C1 1 0.68376843 0.78643609 0.13530184 1
C C2 1 0.94099144 0.27121669 0.07879095 1
C C3 1 0.13730583 0.87377478 0.55206943 1
C C4 1 0.26204307 0.62980389 0.42285527 1
C C5 1 0.46028958 0.23212139 0.89607937 1
| -154.310863 |
3,055 | C-34613-7933-4 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48717000
_cell_length_b 4.06192000
_cell_length_c 4.69612000
_cell_angle_alpha 74.00781000
_cell_angle_beta 89.95494000
_cell_angle_gamma 89.97936000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 45.60731348
_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 0.80029781 0.12427133 0.57297576 1
C C1 1 0.30015943 0.58224713 0.27089962 1
C C2 1 0.80020489 0.35776431 0.26562920 1
C C3 1 0.30019043 0.58968508 0.61788071 1
C C4 1 0.30020599 0.93075898 0.03518476 1
C C5 1 0.30028669 0.92296818 0.68770433 1
C C6 1 0.80018512 0.38847852 0.73255916 1
C C7 1 0.80028153 0.15666207 0.04030415 1
| -154.368326 |
9,840 | C-96700-8739-32 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.86761000
_cell_length_b 4.01206000
_cell_length_c 4.92233000
_cell_angle_alpha 115.38581000
_cell_angle_beta 71.09768000
_cell_angle_gamma 119.10828000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 44.22110711
_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 0.88260381 0.09494718 0.96144282 1
C C1 1 1.09425001 0.49939874 0.15203037 1
C C2 1 0.47461250 0.88031940 1.15218758 1
C C3 1 -0.17783823 0.53394857 0.46232450 1
C C4 1 0.03380797 -0.06159987 0.65291205 1
C C5 1 0.44179929 0.15302790 0.46216728 1
| -154.121427 |
6,436 | C-28246-1719-24 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48737000
_cell_length_b 3.51718000
_cell_length_c 4.30529000
_cell_angle_alpha 65.90830000
_cell_angle_beta 106.79556000
_cell_angle_gamma 89.98051000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 32.61439659
_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 0.84383024 0.45230103 0.22720521 1
C C1 1 0.34398085 0.20204410 0.22725948 1
C C2 1 0.51049619 0.78561005 0.56055280 1
C C3 1 0.17715147 0.11893115 0.89389108 1
C C4 1 0.67726708 -0.13130515 0.89391169 1
C C5 1 0.01061457 0.53536803 0.56058024 1
| -154.545417 |
8,009 | C-96680-6628-40 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.10756000
_cell_length_b 4.21946000
_cell_length_c 6.41545000
_cell_angle_alpha 70.73951000
_cell_angle_beta 74.51816000
_cell_angle_gamma 67.24302000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 72.28643509
_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 0.00947217 0.81343472 0.43476010 1
C C1 1 0.00867370 1.01343327 1.03505235 1
C C2 1 0.00737453 0.08031898 0.23476672 1
C C3 1 1.00739319 0.48042095 0.43463858 1
C C4 1 1.00669428 0.68037357 0.03495119 1
C C5 1 0.00762666 0.28031771 0.83460996 1
C C6 1 1.00682652 0.88042917 0.63493941 1
C C7 1 1.00881972 0.21346509 0.63501490 1
C C8 1 0.00946527 0.41325543 0.23484980 1
C C9 1 1.00979775 0.61326391 -0.16530540 1
| -154.448778 |
9,466 | C-40093-9787-40 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.05028000
_cell_length_b 2.42953000
_cell_length_c 5.94731000
_cell_angle_alpha 101.58224000
_cell_angle_beta 95.42502000
_cell_angle_gamma 90.42592000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 42.96738517
_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 0.42773633 0.25087937 0.74218611 1
C C1 1 -0.01618817 1.02871161 0.29675422 1
C C2 1 0.76020050 0.91767159 0.07570396 1
C C3 1 0.31785717 0.69529470 0.62993629 1
C C4 1 0.65009661 0.36213719 -0.03643524 1
C C5 1 0.09437677 0.58418994 0.40880135 1
| -154.451 |
6,508 | C-126138-5994-39 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48067000
_cell_length_b 3.68910000
_cell_length_c 4.89565000
_cell_angle_alpha 66.84908000
_cell_angle_beta 59.56030000
_cell_angle_gamma 70.30971000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 34.97598886
_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 0.46706327 0.92065645 0.17396945 1
C C1 1 0.71820192 0.16586003 0.80035392 1
C C2 1 0.75835279 0.07780522 0.30452008 1
C C3 1 0.44450515 0.56350611 0.87584035 1
C C4 1 0.42794534 0.00956119 0.66924286 1
C C5 1 0.74202233 0.52362719 0.09783864 1
| -154.309205 |
8,617 | C-75999-4861-40 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.41106000
_cell_length_b 3.60800000
_cell_length_c 8.20517000
_cell_angle_alpha 53.44439000
_cell_angle_beta 81.34963000
_cell_angle_gamma 70.00397000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 53.74542371
_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 0.52931616 0.87464551 0.06648306 1
C C1 1 0.28380098 0.12289029 0.29882174 1
C C2 1 0.64516009 0.40647285 0.29512452 1
C C3 1 0.31903247 0.27095068 0.08659817 1
C C4 1 0.11074487 0.80695125 0.97082693 1
C C5 1 0.06330269 0.11879929 0.74726687 1
C C6 1 0.54075947 0.26738661 0.64279600 1
C C7 1 0.49018857 0.58621322 0.42190501 1
| -154.067545 |
4,663 | C-170920-9068-61 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48945000
_cell_length_b 4.94644000
_cell_length_c 6.34431000
_cell_angle_alpha 63.94082000
_cell_angle_beta 101.32036000
_cell_angle_gamma 90.00995000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 68.48675429
_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 0.33613393 0.29574510 0.10233247 1
C C1 1 0.52274386 0.41034737 0.47571632 1
C C2 1 0.44952744 0.96934886 0.32736400 1
C C3 1 0.40874415 0.73710069 0.24947686 1
C C4 1 0.65464323 0.30396258 0.74360195 1
C C5 1 0.70107002 -0.09074763 0.83484123 1
C C6 1 0.83729930 0.73831385 0.10601330 1
C C7 1 -0.13547089 0.41874245 0.15864788 1
C C8 1 0.99417483 0.28722341 0.41958233 1
C C9 1 1.02149842 0.96784103 0.47124657 1
C C10 1 1.15370399 0.79560118 0.74173975 1
C C11 1 0.20056402 0.40245623 0.83369694 1
| -154.212063 |
9,562 | C-34627-4459-20 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46625000
_cell_length_b 6.57754000
_cell_length_c 5.67814000
_cell_angle_alpha 86.08342000
_cell_angle_beta 90.00267000
_cell_angle_gamma 90.00205000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 91.89486299
_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 0.95817229 0.12601562 0.62299492 1
C C1 1 0.45775809 0.59230949 0.70968728 1
C C2 1 0.45809327 0.80976523 0.62710776 1
C C3 1 0.95821680 0.94834695 -0.01403811 1
C C4 1 -0.04195260 0.55933531 1.14174279 1
C C5 1 -0.04211299 0.29363985 0.76569251 1
C C6 1 0.45802063 0.51312843 0.99250529 1
C C7 1 0.45810779 0.84715883 0.35034921 1
C C8 1 0.95814155 0.78291520 0.20998263 1
C C9 1 0.45838233 0.08009115 0.28756445 1
C C10 1 0.45787498 0.29046732 0.91720874 1
C C11 1 0.95802533 0.41982741 0.36544815 1
C C12 1 -0.04188144 0.91531841 0.72071853 1
C C13 1 0.95836664 0.18547899 0.37601307 1
C C14 1 -0.04224055 0.48695901 0.61520510 1
C C15 1 0.45816457 0.07627772 1.03471257 1
| -154.200491 |
5,690 | C-193907-1650-45 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.32224000
_cell_length_b 4.03635000
_cell_length_c 8.44242000
_cell_angle_alpha 91.64544000
_cell_angle_beta 121.57489000
_cell_angle_gamma 103.48077000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C14
_cell_volume 92.22668829
_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 0.07221711 0.46324004 0.27191990 1
C C1 1 1.07507764 0.08751535 0.20214431 1
C C2 1 0.73077012 0.70518853 0.19396736 1
C C3 1 0.65848738 0.12695891 0.70515330 1
C C4 1 0.57999361 0.71341622 0.34486973 1
C C5 1 0.37203327 0.58352954 0.98514925 1
C C6 1 0.06228688 0.34537484 0.43468972 1
C C7 1 -0.07258769 0.58393411 0.52741103 1
C C8 1 0.50564566 0.79181768 0.88575360 1
C C9 1 0.33296726 0.83087032 0.69581135 1
C C10 1 1.01554580 0.27591753 0.90163673 1
C C11 1 -0.07598827 0.05850317 0.00762736 1
C C12 1 0.57326299 0.07295341 0.37520968 1
C C13 1 0.55876325 0.27143555 0.53636351 1
| -154.093527 |
3,835 | C-41280-7698-46 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.31802000
_cell_length_b 3.51640000
_cell_length_c 3.51888000
_cell_angle_alpha 120.03737000
_cell_angle_beta 90.01787000
_cell_angle_gamma 90.01215000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.54255432
_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 0.33292644 0.16207944 0.87280532 1
C C1 1 0.99886596 0.85750827 0.87291694 1
C C2 1 0.83293834 1.08903549 0.33668212 1
C C3 1 0.66512210 0.85811431 0.56902653 1
C C4 1 0.49870122 0.39437235 0.33742790 1
C C5 1 0.16508964 0.39371575 0.64107438 1
| -154.409334 |
3,002 | C-76058-7769-29 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48722000
_cell_length_b 3.51619000
_cell_length_c 4.97476000
_cell_angle_alpha 90.00296000
_cell_angle_beta 89.99882000
_cell_angle_gamma 90.00510000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 43.50695284
_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 0.17199017 0.26426540 0.03793157 1
C C1 1 0.17202786 1.01498613 0.78793330 1
C C2 1 0.67199257 0.76426781 0.28793828 1
C C3 1 0.67203235 0.76426970 0.78792844 1
C C4 1 0.67199205 0.51500311 0.03793766 1
C C5 1 0.17198751 1.01499080 0.28794045 1
C C6 1 0.17203760 0.26427690 0.53793376 1
C C7 1 -0.32794919 0.51497785 0.53793955 1
| -154.54065 |
3,506 | C-96711-312-20 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.49018000
_cell_length_b 3.59246000
_cell_length_c 4.35564000
_cell_angle_alpha 84.29996000
_cell_angle_beta 73.39539000
_cell_angle_gamma 69.67858000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.01605988
_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 1.01930684 0.76129369 0.64313749 1
C C1 1 0.91241357 0.39162671 0.22505307 1
C C2 1 0.30589177 0.39173602 0.43727540 1
C C3 1 0.38813385 0.02160702 0.64333523 1
C C4 1 -0.16909431 0.76132081 1.01904612 1
C C5 1 0.20100268 1.02129305 0.01905899 1
| -154.197689 |
603 | C-9590-2380-49 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48502000
_cell_length_b 4.08562000
_cell_length_c 4.68192000
_cell_angle_alpha 96.67128000
_cell_angle_beta 105.46706000
_cell_angle_gamma 90.00471000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 45.47912885
_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 0.47563316 -0.09021095 0.53984292 1
C C1 1 0.70599398 0.19669342 -0.00399771 1
C C2 1 0.20696124 0.97116968 0.99832447 1
C C3 1 0.31855766 0.72879350 0.22578013 1
C C4 1 1.04839047 0.79025892 0.68409745 1
C C5 1 0.53498594 0.26549061 0.65459623 1
C C6 1 -0.00879338 0.43451579 0.56817665 1
C C7 1 0.81964533 0.50330734 0.22776016 1
| -154.370059 |
3,015 | C-90843-1323-22 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.49635000
_cell_length_b 4.70245000
_cell_length_c 6.57713000
_cell_angle_alpha 106.27444000
_cell_angle_beta 112.28179000
_cell_angle_gamma 89.99211000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 68.08963386
_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 0.39447756 0.43220789 0.13938369 1
C C1 1 0.80480781 0.45628227 0.55126300 1
C C2 1 0.12862268 0.88552425 0.37489016 1
C C3 1 0.53977892 0.17518065 0.78373519 1
C C4 1 0.08203048 0.02217427 0.82593314 1
C C5 1 0.75730954 0.43933239 1.00109691 1
C C6 1 0.04406717 0.69720702 0.78757302 1
C C7 1 0.68257079 0.68976553 0.92577585 1
C C8 1 0.30472442 0.24459436 0.55122735 1
C C9 1 0.62871899 0.67430209 0.37503161 1
C C10 1 0.35770000 0.10745260 0.10153282 1
C C11 1 0.89812804 -0.04560771 0.14285485 1
| -154.135497 |
5,080 | C-189715-4459-25 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42999000
_cell_length_b 2.42979000
_cell_length_c 8.79495000
_cell_angle_alpha 75.13306000
_cell_angle_beta 89.80996000
_cell_angle_gamma 59.98803000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 42.97318423
_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 0.24569782 1.03782831 0.25498288 1
C C1 1 0.36524528 -0.22743571 0.92251451 1
C C2 1 0.91255262 0.70440940 0.25498826 1
C C3 1 0.45655533 0.53822698 0.58882702 1
C C4 1 0.03184379 0.43916611 -0.07751384 1
C C5 1 0.79036026 0.87066851 0.58940326 1
| -154.464522 |
248 | C-126167-1633-47 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30064000
_cell_length_b 3.65743000
_cell_length_c 4.56595000
_cell_angle_alpha 110.96816000
_cell_angle_beta 118.82938000
_cell_angle_gamma 79.83694000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 72.41165705
_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 0.07284209 0.08056302 0.68179423 1
C C1 1 0.85511348 0.29709223 1.03477252 1
C C2 1 0.69789149 0.44400545 0.75646823 1
C C3 1 0.46481747 0.66765389 0.78266892 1
C C4 1 0.72089803 0.41784675 0.24575847 1
C C5 1 0.28196766 -0.13659797 0.23565681 1
C C6 1 0.47602853 0.65317882 0.10488752 1
C C7 1 0.82806356 0.31572257 0.54099494 1
C C8 1 0.26745797 0.87067727 0.55134326 1
C C9 1 0.08669994 0.07079406 1.00692600 1
| -154.169448 |
8,823 | C-13902-2321-28 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47524000
_cell_length_b 3.72269000
_cell_length_c 4.24934000
_cell_angle_alpha 64.00700000
_cell_angle_beta 90.00222000
_cell_angle_gamma 90.00772000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.19506132
_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 0.82781377 0.13453345 0.64229877 1
C C1 1 0.32782957 0.15399475 0.41972273 1
C C2 1 0.32759563 0.74610966 0.41947156 1
C C3 1 0.82754165 0.54255989 0.64251310 1
C C4 1 0.32774379 0.58890178 0.14172250 1
C C5 1 0.82775189 0.69945467 -0.07966546 1
| -154.287329 |
5,994 | C-28252-6084-53 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.76458000
_cell_length_b 3.62315000
_cell_length_c 4.80935000
_cell_angle_alpha 112.06233000
_cell_angle_beta 95.31809000
_cell_angle_gamma 88.01039000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 44.45320449
_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 0.41161150 1.09467813 0.22088371 1
C C1 1 0.41286097 0.15287987 0.72013299 1
C C2 1 0.41191409 0.93922546 0.91118419 1
C C3 1 0.41290785 0.53471838 0.72050589 1
C C4 1 0.41068624 0.49927669 0.41165361 1
C C5 1 0.41083225 0.88074407 0.41182261 1
| -154.102577 |
7,995 | C-106859-2905-62 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48706000
_cell_length_b 5.84869000
_cell_length_c 4.06225000
_cell_angle_alpha 118.23291000
_cell_angle_beta 90.02128000
_cell_angle_gamma 115.18926000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 45.57663052
_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 1.18058310 0.40947707 0.28100611 1
C C1 1 0.21690515 0.94718068 0.01191764 1
C C2 1 0.90856173 0.63919797 0.93714373 1
C C3 1 0.76329243 -0.00777095 0.52274149 1
C C4 1 -0.16823081 0.06175561 -0.07482577 1
C C5 1 0.68573810 0.41454208 0.51112898 1
C C6 1 0.37721317 0.10632686 0.43550046 1
C C7 1 0.41422233 0.64450669 0.16765385 1
| -154.362978 |
8,780 | C-28213-8691-17 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97253000
_cell_length_b 3.48392000
_cell_length_c 4.01756000
_cell_angle_alpha 67.68969000
_cell_angle_beta 63.62977000
_cell_angle_gamma 68.22568000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 44.69356335
_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 0.55845096 1.01602188 0.71277377 1
C C1 1 0.55782022 0.34917019 0.37956406 1
C C2 1 0.22432460 1.01579226 0.04617346 1
C C3 1 0.89118914 0.34881138 1.04560951 1
C C4 1 0.89070636 0.68243495 0.71330133 1
C C5 1 0.22483992 0.68258944 0.37907496 1
| -154.441647 |
6,499 | C-113039-2678-32 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79119000
_cell_length_b 3.37503000
_cell_length_c 4.80903000
_cell_angle_alpha 56.58960000
_cell_angle_beta 61.62250000
_cell_angle_gamma 72.93605000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 45.15039823
_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 0.18920627 0.41055711 0.67158861 1
C C1 1 0.67424100 -0.13920233 0.48299063 1
C C2 1 0.82102931 0.69029465 0.19565498 1
C C3 1 0.45741406 0.39857207 0.83092286 1
C C4 1 -0.00042651 -0.08904055 0.54149793 1
C C5 1 0.21684563 0.37301535 0.19343225 1
C C6 1 0.85302552 0.08126987 0.82875119 1
C C7 1 0.48413502 0.36115691 0.35320365 1
| -154.224255 |
7,559 | C-113068-6749-45 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45657000
_cell_length_b 3.66342000
_cell_length_c 6.39974000
_cell_angle_alpha 74.74986000
_cell_angle_beta 90.02591000
_cell_angle_gamma 70.38928000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 52.09283582
_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 0.66460940 0.79152350 0.77043783 1
C C1 1 0.28763337 0.54592504 0.85805421 1
C C2 1 0.03833428 1.04346658 0.43509553 1
C C3 1 0.66018613 0.79908374 0.52162155 1
C C4 1 -0.11612114 0.35068385 0.57395748 1
C C5 1 0.38555519 0.34842953 0.09438410 1
C C6 1 -0.06148410 0.24399163 0.19941790 1
C C7 1 0.44064368 0.23946714 0.71952640 1
| -154.286241 |
9,073 | C-40108-9032-45 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46024000
_cell_length_b 3.39488000
_cell_length_c 6.01044000
_cell_angle_alpha 118.30330000
_cell_angle_beta 78.21146000
_cell_angle_gamma 111.20294000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 41.17405644
_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 0.06544723 0.17478818 0.89291726 1
C C1 1 0.46865604 0.10680186 1.01994179 1
C C2 1 0.92983625 0.42270408 0.42246501 1
C C3 1 0.44215850 0.32019446 0.29563896 1
C C4 1 0.29528298 0.56505932 0.82501541 1
C C5 1 0.89289639 0.63358330 0.69827208 1
| -154.154265 |
7,464 | C-170920-9068-26 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.60928000
_cell_length_b 4.12450000
_cell_length_c 4.94471000
_cell_angle_alpha 90.00214000
_cell_angle_beta 89.98082000
_cell_angle_gamma 111.29944000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 49.57999225
_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 0.19307758 0.57275118 0.27053827 1
C C1 1 0.55171642 0.33141354 0.77053576 1
C C2 1 0.55181420 0.33140184 0.27053681 1
C C3 1 0.30057530 0.77993297 0.02053475 1
C C4 1 0.44361214 0.12412511 1.02055169 1
C C5 1 0.44355124 0.12410223 0.52054873 1
C C6 1 0.30089302 0.77993372 0.52053009 1
C C7 1 0.19294600 0.57274600 0.77054860 1
| -154.184089 |
9,198 | C-141059-7490-47 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48807000
_cell_length_b 3.51573000
_cell_length_c 4.30401000
_cell_angle_alpha 114.09523000
_cell_angle_beta 106.78513000
_cell_angle_gamma 90.00130000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 32.60325146
_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 1.10987170 -0.01869414 0.79654140 1
C C1 1 0.77653837 0.64797253 1.12987473 1
C C2 1 0.60986656 0.73178910 0.79675337 1
C C3 1 0.44320504 0.31463920 0.46320806 1
C C4 1 -0.05680010 0.06512244 0.46342004 1
C C5 1 0.27653323 0.39845577 0.13008670 1
| -154.547516 |
7,754 | C-107750-7513-52 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48703000
_cell_length_b 4.06029000
_cell_length_c 4.69600000
_cell_angle_alpha 106.01395000
_cell_angle_beta 90.05140000
_cell_angle_gamma 89.98455000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 45.58031201
_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 0.02607363 0.76932689 0.26669436 1
C C1 1 0.02675881 0.73609123 0.73300801 1
C C2 1 0.02602166 0.00149034 0.57411208 1
C C3 1 1.02698012 0.97021651 1.04124805 1
C C4 1 0.52652041 0.53479556 0.61823202 1
C C5 1 0.52635244 0.20271432 0.68883820 1
C C6 1 0.52625166 0.54333107 0.27117298 1
C C7 1 0.52674279 0.19487938 1.03574161 1
| -154.36383 |
3,300 | C-176654-3153-50 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48598000
_cell_length_b 4.00358000
_cell_length_c 7.32407000
_cell_angle_alpha 57.09790000
_cell_angle_beta 99.79607000
_cell_angle_gamma 90.01439000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 59.93498273
_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 0.97837285 0.78049076 0.93816431 1
C C1 1 0.20564892 0.63757389 0.39132724 1
C C2 1 0.53214777 0.17513079 0.04381695 1
C C3 1 0.29548308 0.16317857 0.56913766 1
C C4 1 0.63781434 0.77383366 0.25690647 1
C C5 1 0.29609162 0.75642165 0.57024541 1
C C6 1 0.86135401 0.14034020 0.69943289 1
C C7 1 0.53075647 0.80819079 1.04121837 1
C C8 1 0.86206512 0.52086636 0.70052687 1
C C9 1 -0.02059258 0.40794803 0.93978094 1
| -154.249798 |
7,725 | C-40102-7970-32 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.26513000
_cell_length_b 3.27959000
_cell_length_c 3.63442000
_cell_angle_alpha 75.41203000
_cell_angle_beta 104.51619000
_cell_angle_gamma 99.18990000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 36.26717778
_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 0.30822686 0.49452078 0.24570021 1
C C1 1 0.99207283 0.17620810 0.24530317 1
C C2 1 0.93734674 -0.09019409 0.62706517 1
C C3 1 0.57679181 0.54839228 0.62774976 1
C C4 1 0.36320536 0.76234643 0.86371032 1
C C5 1 0.72458120 0.12277870 0.86330217 1
| -154.204051 |
104 | C-193962-9528-16 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.63791000
_cell_length_b 5.03155000
_cell_length_c 4.02861000
_cell_angle_alpha 63.18837000
_cell_angle_beta 62.90732000
_cell_angle_gamma 43.35702000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 44.19512435
_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 0.45816761 0.60354433 0.35300752 1
C C1 1 0.39826042 0.10326693 -0.14620422 1
C C2 1 0.01774827 0.10305673 0.85365910 1
C C3 1 0.61201177 0.29555524 0.66196884 1
C C4 1 0.67159987 0.79605714 0.16122947 1
C C5 1 0.05197196 0.79624365 1.16169639 1
| -154.132426 |
4,694 | C-56491-7685-1 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47160000
_cell_length_b 4.79808000
_cell_length_c 4.18492000
_cell_angle_alpha 115.61424000
_cell_angle_beta 90.63353000
_cell_angle_gamma 89.96607000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 44.74821970
_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 0.11493124 0.14876201 0.80610593 1
C C1 1 0.11368158 0.81637018 0.50960832 1
C C2 1 0.11339213 0.14922478 0.17554977 1
C C3 1 0.61501018 0.30461937 0.75365244 1
C C4 1 0.61576051 0.30507494 0.38381547 1
C C5 1 1.11525135 0.81593718 0.14024621 1
C C6 1 0.61385502 0.66035925 0.93204570 1
C C7 1 0.61458010 0.66081310 0.56222526 1
| -154.421274 |
5,674 | C-90815-4602-15 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43732000
_cell_length_b 4.19969000
_cell_length_c 9.78521000
_cell_angle_alpha 95.41009000
_cell_angle_beta 119.92744000
_cell_angle_gamma 90.00448000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 86.28994070
_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 -0.18620130 -0.12269097 0.19024835 1
C C1 1 0.47245249 0.91040279 0.01773307 1
C C2 1 0.83753359 0.20117385 0.69696063 1
C C3 1 0.35776303 0.36022180 0.70657982 1
C C4 1 0.92556081 0.41222686 0.99269103 1
C C5 1 0.45378866 0.71005910 0.75662212 1
C C6 1 0.81279478 0.84806490 0.68660570 1
C C7 1 0.79628510 -0.19591644 0.43069563 1
C C8 1 0.46975676 -0.14623670 0.26830837 1
C C9 1 0.82602908 0.74388489 0.94422588 1
C C10 1 0.45699848 0.79397633 0.51058690 1
C C11 1 0.45492111 1.25930898 1.00718921 1
| -154.240906 |
4,240 | C-136379-6636-52 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46101000
_cell_length_b 6.88691000
_cell_length_c 8.76072000
_cell_angle_alpha 79.57323000
_cell_angle_beta 85.68231000
_cell_angle_gamma 74.57457000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C24
_cell_volume 140.71323452
_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 -0.14413388 0.85987625 0.26367924 1
C C1 1 0.33157796 0.84828712 0.34553311 1
C C2 1 -0.43395604 0.50974728 0.35727722 1
C C3 1 0.88499532 0.64416459 0.56195531 1
C C4 1 0.30558613 0.28666160 0.04381595 1
C C5 1 0.94816466 0.83018026 0.09814934 1
C C6 1 0.71586371 0.58625966 0.86397334 1
C C7 1 0.98986548 0.93431859 0.77459913 1
C C8 1 0.22222237 0.51470048 0.95909004 1
C C9 1 0.46414091 0.09523727 0.54833285 1
C C10 1 0.90034434 0.17499865 0.30665587 1
C C11 1 1.42725556 -0.09475473 1.00741761 1
C C12 1 0.02648952 0.52741166 0.42996264 1
C C13 1 0.31122796 0.13234402 0.93813043 1
C C14 1 0.54362711 -0.17495282 0.84815575 1
C C15 1 0.63852938 0.50462133 0.18928086 1
C C16 1 -0.05593564 0.47993931 0.71063624 1
C C17 1 0.10171363 0.60035796 0.10944894 1
C C18 1 0.79506429 0.15114270 0.83183106 1
C C19 1 0.39538836 0.16543837 0.38878468 1
C C20 1 0.04185861 -0.02071039 0.60334569 1
C C21 1 0.56184131 0.34420776 0.71390274 1
C C22 1 0.28664900 0.78279397 0.52662475 1
C C23 1 0.80209215 0.28734910 0.14604053 1
| -154.06977 |
7,934 | C-73671-1897-36 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.52260000
_cell_length_b 4.45560000
_cell_length_c 4.81189000
_cell_angle_alpha 105.74182000
_cell_angle_beta 116.94121000
_cell_angle_gamma 82.37340000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 46.40316966
_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 0.79843289 0.48241956 0.90041573 1
C C1 1 0.45998221 0.60305874 1.10074713 1
C C2 1 0.64866400 0.17440153 0.38889085 1
C C3 1 0.54191497 0.94372443 0.13238984 1
C C4 1 0.72785238 0.51526925 0.41931817 1
C C5 1 0.38863866 0.63607280 0.61910866 1
C C6 1 0.39594611 -0.02435433 0.79908845 1
C C7 1 0.79367109 0.14300032 0.72221287 1
| -154.097219 |
1,217 | C-145307-9829-37 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.50068000
_cell_length_b 4.82689000
_cell_length_c 8.24552000
_cell_angle_alpha 81.00006000
_cell_angle_beta 98.37091000
_cell_angle_gamma 91.50671000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 97.25436873
_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 0.27913525 -0.06713749 0.16345443 1
C C1 1 0.46036183 0.74653155 0.59027844 1
C C2 1 -0.17403580 0.83938031 0.26477000 1
C C3 1 0.87264245 0.55182938 0.36583671 1
C C4 1 0.88820263 0.04828282 0.37992308 1
C C5 1 0.22496523 0.89110516 -0.00817585 1
C C6 1 0.47726232 0.23832453 0.58807571 1
C C7 1 0.44330985 1.02035141 0.48510115 1
C C8 1 0.22708853 0.38184679 0.97374216 1
C C9 1 0.43902211 0.79593156 0.75031307 1
C C10 1 0.42837865 0.51820242 0.48889097 1
C C11 1 0.28381878 0.27092839 0.15635445 1
C C12 1 0.83267948 0.31723512 0.26019813 1
C C13 1 0.54121042 0.11038487 0.76002633 1
C C14 1 1.14098522 0.15135574 0.87409859 1
C C15 1 0.30294596 0.66410242 0.90929971 1
| -154.086004 |
5,833 | C-149221-8417-30 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42690000
_cell_length_b 5.78808000
_cell_length_c 10.19938000
_cell_angle_alpha 80.60983000
_cell_angle_beta 90.26617000
_cell_angle_gamma 66.02165000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C20
_cell_volume 128.75235543
_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 0.82874049 0.49253952 0.26334465 1
C C1 1 0.46461337 0.85989817 0.47398912 1
C C2 1 0.55634216 0.26334205 0.00849209 1
C C3 1 0.61260109 0.21136745 0.74954562 1
C C4 1 1.04589337 0.77898034 0.08345964 1
C C5 1 -0.00803284 0.83206261 0.93324840 1
C C6 1 0.08713607 0.73547282 0.68180650 1
C C7 1 1.08023616 0.24449268 0.68018038 1
C C8 1 0.78969613 1.03570799 0.12350975 1
C C9 1 0.70713123 1.11619439 0.89229451 1
C C10 1 0.71449609 0.60741496 0.12167201 1
C C11 1 0.82129193 0.00646851 0.26778326 1
C C12 1 0.01119840 0.81223787 0.54211336 1
C C13 1 0.46524840 0.35768180 0.47072432 1
C C14 1 -0.37846899 0.69965648 0.74994432 1
C C15 1 0.37710798 0.44295154 0.33066402 1
C C16 1 0.37394756 -0.04849324 0.33533202 1
C C17 1 0.87967004 0.44062853 0.00756090 1
C C18 1 0.63375270 0.68717256 0.89472730 1
C C19 1 0.00765828 0.31536987 0.53918232 1
| -154.20152 |
1,313 | C-176677-5553-20 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.60572000
_cell_length_b 3.64799000
_cell_length_c 5.50413000
_cell_angle_alpha 109.62562000
_cell_angle_beta 118.57412000
_cell_angle_gamma 89.48129000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 42.54542534
_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 0.61161941 0.21546300 0.85570372 1
C C1 1 0.30017384 0.06041391 0.54499770 1
C C2 1 0.10974802 0.65697660 0.35424668 1
C C3 1 1.10976711 0.27235754 0.35429515 1
C C4 1 -0.19758128 0.61888701 1.04652828 1
C C5 1 0.80237260 1.00351253 0.04648388 1
| -154.095622 |
9,549 | C-113064-8679-19 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.52676000
_cell_length_b 4.29663000
_cell_length_c 5.07613000
_cell_angle_alpha 120.33645000
_cell_angle_beta 96.71766000
_cell_angle_gamma 94.98935000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 46.54607438
_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 0.31921787 0.95660211 0.74242301 1
C C1 1 0.26271310 0.08605780 0.06436773 1
C C2 1 0.88658787 0.45765541 0.73300542 1
C C3 1 0.06814089 0.75961945 0.09140558 1
C C4 1 0.35296583 0.55376363 0.61338369 1
C C5 1 0.78568316 1.05263648 0.62292064 1
C C6 1 0.60502033 0.75084892 0.26445031 1
C C7 1 0.41016594 0.42436610 0.29145773 1
| -154.069926 |
6,734 | C-41306-4542-40 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23361000
_cell_length_b 4.17464000
_cell_length_c 5.12419000
_cell_angle_alpha 79.67195000
_cell_angle_beta 114.44897000
_cell_angle_gamma 120.55907000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 70.93610875
_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 0.44664953 0.92219897 0.44817573 1
C C1 1 0.83426557 0.01617157 0.17156513 1
C C2 1 0.76772608 0.92236110 0.44814435 1
C C3 1 0.78455385 0.34725078 0.06216869 1
C C4 1 -0.01652991 0.77906677 0.66414327 1
C C5 1 0.43345725 0.68337563 -0.02650522 1
C C6 1 0.06730112 0.68351196 -0.02657733 1
C C7 1 0.30349296 0.77897876 0.66410800 1
C C8 1 0.19749785 0.01606616 0.17170291 1
C C9 1 0.46899750 0.34737869 0.06241996 1
| -154.078225 |
121 | C-57158-3314-37 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.52387000
_cell_length_b 4.30628000
_cell_length_c 4.82100000
_cell_angle_alpha 104.57440000
_cell_angle_beta 113.60386000
_cell_angle_gamma 85.36837000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 46.45642672
_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 0.68990248 0.50647256 0.36014176 1
C C1 1 0.49735703 0.60774543 0.86677114 1
C C2 1 0.52484492 0.32669029 1.02071424 1
C C3 1 0.94268009 0.12671008 0.89962117 1
C C4 1 0.46739140 0.83956113 0.32829106 1
C C5 1 1.07864001 0.80806160 -0.01279148 1
C C6 1 0.33192085 0.42954799 0.52720828 1
C C7 1 0.55069431 0.09637171 0.55879482 1
| -154.099635 |
4,549 | C-9603-8567-59 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48362000
_cell_length_b 4.67624000
_cell_length_c 8.17586000
_cell_angle_alpha 84.42447000
_cell_angle_beta 89.99091000
_cell_angle_gamma 74.56936000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 91.06595534
_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 0.79672305 0.77971829 0.18444463 1
C C1 1 0.79880743 0.77103459 0.69550654 1
C C2 1 0.29894070 0.77299357 0.80253334 1
C C3 1 0.45821998 0.45840496 0.88933516 1
C C4 1 0.51368810 0.34832644 0.06814728 1
C C5 1 1.18796349 0.00376502 0.91874638 1
C C6 1 0.30667960 0.75117768 0.45560518 1
C C7 1 0.25539205 0.86104237 0.27687144 1
C C8 1 1.03206471 0.31206739 0.82592978 1
C C9 1 0.97141679 0.42971136 0.16104455 1
C C10 1 0.68752059 0.00470197 0.02862821 1
C C11 1 0.08217344 0.20442506 0.31638123 1
C C12 1 0.46526484 0.43657750 0.54203081 1
C C13 1 0.96506523 0.43860062 0.64892660 1
C C14 1 0.73327224 0.89741971 0.51868614 1
C C15 1 0.58060346 0.20527667 0.42603422 1
| -154.344678 |
563 | C-57144-6540-55 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43148000
_cell_length_b 4.20467000
_cell_length_c 6.35952000
_cell_angle_alpha 106.07699000
_cell_angle_beta 111.95028000
_cell_angle_gamma 90.06345000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 57.54471810
_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 0.70776528 0.23853602 0.08741727 1
C C1 1 0.70622524 0.90506104 0.08616478 1
C C2 1 0.78345806 0.90211460 0.58821302 1
C C3 1 0.28501859 0.73559766 0.58952458 1
C C4 1 0.20618365 0.40507475 0.08611337 1
C C5 1 0.20774952 0.73853186 0.08738350 1
C C6 1 0.78504062 0.23558706 0.58950913 1
C C7 1 0.28344524 0.40212621 0.58822555 1
| -154.455079 |
3,951 | C-170356-2444-30 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43761000
_cell_length_b 2.44570000
_cell_length_c 9.89291000
_cell_angle_alpha 89.92585000
_cell_angle_beta 89.98167000
_cell_angle_gamma 90.18420000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 58.97783603
_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 0.69165374 0.61929408 0.64401919 1
C C1 1 0.19146868 0.61975416 0.72661663 1
C C2 1 0.69106545 0.62039426 0.13826519 1
C C3 1 0.19122615 1.11941090 0.82593346 1
C C4 1 0.69111782 1.12009078 0.90880812 1
C C5 1 0.19084873 0.61999370 0.23335077 1
C C6 1 0.19084787 0.11961216 0.32126689 1
C C7 1 0.69123561 0.12090130 0.05440612 1
C C8 1 0.69124955 0.61869686 0.49900954 1
C C9 1 0.69088350 0.11922040 0.41552698 1
| -154.071508 |
8,018 | C-47642-4937-27 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30766000
_cell_length_b 4.29019000
_cell_length_c 6.08174000
_cell_angle_alpha 61.70426000
_cell_angle_beta 72.42886000
_cell_angle_gamma 62.85855000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 87.53954869
_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 -0.01875769 0.71577642 0.54293158 1
C C1 1 0.60868135 0.41124883 0.38198978 1
C C2 1 0.59911353 0.47196068 0.85482490 1
C C3 1 0.24198777 1.12329898 0.20943349 1
C C4 1 0.86857093 0.83355544 1.03961252 1
C C5 1 0.09642574 0.00498394 0.83764877 1
C C6 1 0.65764542 0.02874756 0.54767956 1
C C7 1 -0.07243068 0.38950774 0.72983648 1
C C8 1 0.28446792 0.73969883 0.37809499 1
C C9 1 0.43050552 0.85643646 0.74911467 1
C C10 1 -0.08261612 0.45129014 1.20562908 1
C C11 1 0.54528680 0.14696419 0.04407108 1
| -154.207541 |
54 | C-172961-4783-7 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.44242000
_cell_length_b 4.80588000
_cell_length_c 6.01166000
_cell_angle_alpha 114.16496000
_cell_angle_beta 65.99870000
_cell_angle_gamma 104.74198000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 58.48615785
_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 0.67303731 1.06402863 0.90585669 1
C C1 1 0.42324216 0.13948943 0.19344083 1
C C2 1 0.58676076 0.20656191 0.56304066 1
C C3 1 1.33621381 0.56313109 0.99184622 1
C C4 1 0.32146987 0.21489924 0.83216441 1
C C5 1 0.77393998 0.51537069 0.53115230 1
C C6 1 0.61126427 0.72700579 0.79986822 1
C C7 1 0.70475627 0.65876253 0.17059800 1
C C8 1 0.76461020 0.00786384 0.28598775 1
C C9 1 0.43503468 0.48671445 0.35611073 1
| -154.185349 |
5,725 | C-106873-5485-38 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46438000
_cell_length_b 4.25894000
_cell_length_c 7.66500000
_cell_angle_alpha 56.25813000
_cell_angle_beta 80.62833000
_cell_angle_gamma 89.97430000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 65.60612990
_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 0.81377748 0.65065906 0.71440009 1
C C1 1 0.06114348 -0.05352791 0.47464319 1
C C2 1 0.74945665 1.11996701 0.13832102 1
C C3 1 0.64233662 0.45257697 0.47965454 1
C C4 1 0.65954092 0.28309508 0.71867327 1
C C5 1 0.61925992 0.87276034 0.38548380 1
C C6 1 0.10444611 0.03812363 0.82691867 1
C C7 1 0.85731632 0.85449199 0.06666778 1
C C8 1 0.25868818 0.67910588 0.82263572 1
C C9 1 0.27630555 0.37041188 0.06180355 1
C C10 1 0.16949311 0.35507117 0.40308044 1
C C11 1 0.29928835 0.60223191 0.15589412 1
| -154.29667 |
467 | C-176687-5509-28 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42552000
_cell_length_b 4.21304000
_cell_length_c 4.21766000
_cell_angle_alpha 90.03006000
_cell_angle_beta 89.99485000
_cell_angle_gamma 89.99715000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.09947175
_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 0.02791243 0.58683937 0.30768016 1
C C1 1 0.52800883 0.43141075 0.27713588 1
C C2 1 1.02816763 0.93488674 0.36771144 1
C C3 1 0.52822294 0.02142192 0.87121195 1
C C4 1 0.02822054 0.99378064 0.71570217 1
C C5 1 0.52816844 0.08278828 0.21895791 1
| -154.312159 |
4,029 | C-152601-7805-50 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.69391000
_cell_length_b 4.25754000
_cell_length_c 4.82017000
_cell_angle_alpha 74.77238000
_cell_angle_beta 48.21075000
_cell_angle_gamma 53.60131000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 44.36706723
_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 0.16202245 0.40533739 0.11638548 1
C C1 1 1.10572229 0.46295684 0.61571421 1
C C2 1 0.94842094 0.61931883 0.92475356 1
C C3 1 0.54449164 0.02404061 0.11559485 1
C C4 1 -0.10791156 0.67690571 0.42410162 1
C C5 1 0.50964074 0.05821292 0.42489999 1
| -154.134129 |
4,886 | C-145302-9438-19 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48511000
_cell_length_b 4.78216000
_cell_length_c 4.67690000
_cell_angle_alpha 76.23572000
_cell_angle_beta 74.57460000
_cell_angle_gamma 58.66919000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 45.42989303
_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 1.12879336 0.39373504 0.02737083 1
C C1 1 0.21084198 0.92558894 0.79901870 1
C C2 1 0.93838801 0.69970298 0.79653105 1
C C3 1 0.87807898 -0.01232654 0.34030696 1
C C4 1 0.17662181 0.63212226 0.45455397 1
C C5 1 0.18759872 0.10619355 0.48419657 1
C C6 1 -0.11091173 0.46224111 0.36856588 1
C C7 1 -0.14413402 0.16803886 0.02549803 1
| -154.364213 |
5,961 | C-142769-958-48 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.50370000
_cell_length_b 5.59322000
_cell_length_c 8.68126000
_cell_angle_alpha 115.45721000
_cell_angle_beta 121.29988000
_cell_angle_gamma 77.63793000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 93.78436550
_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 0.52953028 1.09028945 0.87861979 1
C C1 1 0.81947740 0.10112693 0.76214616 1
C C2 1 0.52982686 0.82883595 0.25092957 1
C C3 1 0.72688160 0.80059022 0.88422482 1
C C4 1 0.53736374 0.57274507 0.08922815 1
C C5 1 0.64645981 0.32221119 0.07649772 1
C C6 1 0.57055297 0.86160206 0.55748204 1
C C7 1 -0.25524771 0.60601644 0.57079171 1
C C8 1 0.55300678 0.29708106 0.65761753 1
C C9 1 -0.12637150 0.25345213 0.25822342 1
C C10 1 0.85346433 0.94872858 0.19381530 1
C C11 1 0.87479228 0.90963179 0.46317782 1
C C12 1 0.44312685 0.76534685 0.98763077 1
C C13 1 0.46500849 0.58829799 0.68459128 1
C C14 1 0.55859126 0.34319276 0.38968273 1
C C15 1 0.87253267 0.20279823 0.53148931 1
| -154.105798 |
952 | C-56487-1364-15 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38573000
_cell_length_b 4.58975000
_cell_length_c 4.82564000
_cell_angle_alpha 104.99508000
_cell_angle_beta 88.82822000
_cell_angle_gamma 92.06304000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 93.76248772
_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 0.79205046 0.22651675 0.93346535 1
C C1 1 0.40618957 0.85804780 0.96697969 1
C C2 1 0.90306491 0.73031985 0.19856603 1
C C3 1 0.77715289 0.93919841 0.45880925 1
C C4 1 0.93146320 0.39556742 0.19494997 1
C C5 1 0.72791705 0.72670118 0.90852799 1
C C6 1 0.26381104 0.77009157 0.21268620 1
C C7 1 0.88855178 0.29412827 0.47083034 1
C C8 1 0.44327577 0.19755417 0.99438570 1
C C9 1 0.70786027 0.40833018 0.72948178 1
C C10 1 0.23041749 0.77497244 0.69472572 1
C C11 1 0.41692912 0.93615171 0.49603701 1
C C12 1 0.39894735 0.25917171 0.68609226 1
C C13 1 0.27799556 0.42760241 0.22218780 1
C C14 1 -0.09680980 -0.08172056 0.74799805 1
C C15 1 0.20842524 0.43128831 0.54732726 1
| -154.078024 |
3,775 | C-76058-7769-62 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45366000
_cell_length_b 5.46522000
_cell_length_c 6.97493000
_cell_angle_alpha 107.92772000
_cell_angle_beta 102.66258000
_cell_angle_gamma 95.78823000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 85.38714350
_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 0.66115568 0.38777830 0.06865158 1
C C1 1 0.13103260 0.76683439 0.02368087 1
C C2 1 0.62644077 0.38952510 0.53635085 1
C C3 1 0.16054898 0.50970755 0.05557798 1
C C4 1 0.91787708 0.89949395 0.63676773 1
C C5 1 0.58142699 0.84641843 -0.06877086 1
C C6 1 0.42120190 0.80115656 0.70344542 1
C C7 1 0.69427136 0.13113958 0.10126093 1
C C8 1 0.20591619 0.51401181 0.59037589 1
C C9 1 0.24473046 0.05305965 0.19457837 1
C C10 1 0.40847611 0.10205979 0.42325713 1
C C11 1 0.91325217 1.00584148 0.49092571 1
| -154.081506 |
9,884 | C-72699-8017-44 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23673000
_cell_length_b 3.67418000
_cell_length_c 4.83234000
_cell_angle_alpha 68.15300000
_cell_angle_beta 87.34933000
_cell_angle_gamma 86.72820000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 69.68104364
_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 0.82430127 0.87660225 0.41384610 1
C C1 1 0.75776549 0.52859149 0.11690547 1
C C2 1 0.17561271 0.80529683 0.39477745 1
C C3 1 0.68809274 -0.06918343 0.10833139 1
C C4 1 0.33759245 1.00391316 0.13175874 1
C C5 1 0.17968364 0.28106737 0.88858103 1
C C6 1 0.33323568 0.52755512 0.63782610 1
C C7 1 0.75421721 0.28041321 0.40301173 1
C C8 1 0.82876725 0.31494121 -0.09059938 1
C C9 1 0.68371516 0.49177879 0.61199696 1
| -154.136105 |
5,653 | C-157719-2936-36 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.08974000
_cell_length_b 4.63856000
_cell_length_c 4.20792000
_cell_angle_alpha 99.60902000
_cell_angle_beta 115.65490000
_cell_angle_gamma 117.72343000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 42.68811587
_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 0.65456958 0.69310859 0.45036536 1
C C1 1 -0.00818448 0.02595975 0.78482027 1
C C2 1 0.98790291 1.02644192 0.11703203 1
C C3 1 0.32514886 0.35929308 0.45148694 1
C C4 1 0.32123624 0.35977525 0.78369869 1
C C5 1 0.65848219 0.69262641 0.11815361 1
| -154.442764 |
8,720 | C-126167-1633-36 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47243000
_cell_length_b 3.23222000
_cell_length_c 5.73970000
_cell_angle_alpha 79.29993000
_cell_angle_beta 64.48357000
_cell_angle_gamma 67.47880000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 38.22593519
_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 0.83930533 0.23232276 0.84832583 1
C C1 1 0.14924714 0.86410712 0.22097670 1
C C2 1 0.18573023 0.23383330 0.00112585 1
C C3 1 0.10301338 0.21814246 0.59198580 1
C C4 1 0.75563701 0.21712814 0.43953151 1
C C5 1 0.78921151 0.58746963 0.21949540 1
| -154.253327 |
5,638 | C-80142-2852-15 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.29504000
_cell_length_b 4.82398000
_cell_length_c 3.30604000
_cell_angle_alpha 102.40948000
_cell_angle_beta 100.26649000
_cell_angle_gamma 77.60558000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 49.64326457
_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 1.15191182 0.16629775 0.20069735 1
C C1 1 0.78811473 0.16642916 0.83715094 1
C C2 1 0.01533676 0.70711007 0.29884092 1
C C3 1 0.10382771 -0.00751626 0.52134468 1
C C4 1 0.57292353 0.45107512 0.74117563 1
C C5 1 0.24476430 0.45120969 0.41485213 1
C C6 1 0.46738091 0.99247934 -0.11548153 1
C C7 1 0.68711984 0.70710203 0.97292768 1
| -154.216795 |
1,974 | C-72728-4135-18 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.01659000
_cell_length_b 3.63691000
_cell_length_c 4.81759000
_cell_angle_alpha 109.38499000
_cell_angle_beta 87.05035000
_cell_angle_gamma 65.41607000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 44.21764147
_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 0.51278291 0.97744216 0.74505166 1
C C1 1 0.45371513 0.04082635 0.24628220 1
C C2 1 0.86307435 0.63463851 1.05327967 1
C C3 1 0.30162894 0.19120113 0.55317657 1
C C4 1 0.24301347 0.25480244 1.05442122 1
C C5 1 0.89416680 0.59822321 0.74640427 1
| -154.111625 |
1,542 | C-142761-8059-19 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.44648000
_cell_length_b 4.16563000
_cell_length_c 8.94894000
_cell_angle_alpha 70.90485000
_cell_angle_beta 97.83181000
_cell_angle_gamma 90.00857000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 85.28161901
_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 0.37418011 -0.11709699 0.21075530 1
C C1 1 0.14678718 0.04027969 0.75154510 1
C C2 1 0.52369083 0.37059613 0.50385910 1
C C3 1 0.12484211 0.73364521 0.70555977 1
C C4 1 -0.01726018 0.47741918 0.42719395 1
C C5 1 0.76558258 0.67863654 0.98460858 1
C C6 1 0.61324355 0.24143078 0.68265481 1
C C7 1 0.24394568 0.88690669 0.94290672 1
C C8 1 0.29497532 0.13682196 1.04627478 1
C C9 1 0.90841221 0.74868569 0.27877840 1
C C10 1 0.62144058 0.58082160 0.70042550 1
C C11 1 0.78387984 0.34242032 0.02241567 1
| -154.201496 |
2,960 | C-126134-7012-1 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47540000
_cell_length_b 4.24737000
_cell_length_c 4.24926000
_cell_angle_alpha 51.94310000
_cell_angle_beta 89.99121000
_cell_angle_gamma 90.00355000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.17819955
_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 1.08145231 0.27271836 0.89336378 1
C C1 1 0.58107509 0.72735768 0.93945395 1
C C2 1 0.08150734 0.11574583 0.32822742 1
C C3 1 0.08117591 0.70758743 0.73649844 1
C C4 1 0.58158833 0.31931718 0.34756843 1
C C5 1 0.58146832 0.16232532 0.78244709 1
| -154.284218 |
8,855 | C-40116-9251-22 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.36019000
_cell_length_b 3.75443000
_cell_length_c 7.03606000
_cell_angle_alpha 77.50343000
_cell_angle_beta 71.42278000
_cell_angle_gamma 73.76693000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C14
_cell_volume 79.99019447
_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 0.55782862 0.31778786 0.66273694 1
C C1 1 0.14652156 0.91195613 0.12073166 1
C C2 1 0.60678222 0.68798707 0.04450127 1
C C3 1 0.27149825 0.08007880 0.42636692 1
C C4 1 0.17608116 0.22491140 0.21715963 1
C C5 1 0.96814248 0.80288226 0.84716266 1
C C6 1 -0.00613248 0.11749747 0.94432769 1
C C7 1 0.30915025 0.40991675 0.50362492 1
C C8 1 -0.12886413 0.94333547 0.63914924 1
C C9 1 0.53485225 0.34182201 0.01949148 1
C C10 1 0.58509567 0.70435487 0.40286247 1
C C11 1 0.83363830 0.61263627 0.56253960 1
C C12 1 0.86437859 0.62402349 0.20374246 1
C C13 1 0.27762223 0.40396975 0.86131896 1
| -154.139964 |
5,786 | C-177236-5768-47 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96021000
_cell_length_b 3.86553000
_cell_length_c 4.96737000
_cell_angle_alpha 89.30902000
_cell_angle_beta 108.34388000
_cell_angle_gamma 111.03729000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 66.92856358
_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 0.23990128 0.70123127 0.89981078 1
C C1 1 0.20587795 0.74457487 0.39967720 1
C C2 1 0.52979428 0.38750225 0.24093438 1
C C3 1 0.68995490 0.91418857 1.01481981 1
C C4 1 -0.11960090 0.06401393 0.56082073 1
C C5 1 0.20892091 0.46322598 0.64496515 1
C C6 1 0.72417766 0.29341651 1.02971530 1
C C7 1 -0.11610622 -0.18035435 0.80345852 1
C C8 1 0.57808081 0.41038074 0.72884212 1
C C9 1 0.17433402 0.50671294 0.14456900 1
C C10 1 0.83601027 0.79706523 0.31556961 1
C C11 1 0.53339924 0.14342296 0.48344828 1
| -154.137963 |
9,385 | C-170888-2365-37 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46413000
_cell_length_b 4.25864000
_cell_length_c 6.37306000
_cell_angle_alpha 89.97187000
_cell_angle_beta 78.75821000
_cell_angle_gamma 90.00011000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 65.59470919
_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 0.66366889 0.05801446 0.38385292 1
C C1 1 0.35007988 0.22165384 0.04731533 1
C C2 1 0.89820374 0.72167507 0.06517798 1
C C3 1 0.24577695 0.54719270 0.38874966 1
C C4 1 0.26364287 0.47646200 0.62801495 1
C C5 1 -0.22733565 0.72127891 0.31201161 1
C C6 1 0.70670289 0.61292192 0.73614996 1
C C7 1 0.86219991 0.97662142 0.73153355 1
C C8 1 0.45576209 0.55858507 0.97626736 1
C C9 1 0.41838357 1.11288064 0.62305547 1
C C10 1 0.22001714 0.22130138 0.29483377 1
C C11 1 0.87583541 0.04771859 -0.02917487 1
| -154.296763 |
3,066 | C-113062-5806-23 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43024000
_cell_length_b 5.81085000
_cell_length_c 7.92042000
_cell_angle_alpha 126.88660000
_cell_angle_beta 90.24189000
_cell_angle_gamma 77.61104000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 86.25963493
_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 0.13045247 0.73950687 1.01740608 1
C C1 1 0.39750854 1.07148786 0.84844975 1
C C2 1 0.73146961 0.40326808 0.18215944 1
C C3 1 0.68666696 0.62874031 0.90616985 1
C C4 1 0.35321321 0.29543986 0.57272512 1
C C5 1 0.62058590 0.62643756 0.40410194 1
C C6 1 0.95338000 0.96139551 0.73704269 1
C C7 1 0.28706332 0.29382612 1.07052074 1
C C8 1 -0.20233078 0.40486136 0.68426354 1
C C9 1 1.01942376 -0.03624740 0.23924491 1
C C10 1 1.06442887 0.73697748 0.51527989 1
C C11 1 0.46367255 0.07356269 0.35064867 1
| -154.461364 |
7,332 | C-176667-771-3 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45265000
_cell_length_b 5.91394000
_cell_length_c 4.55536000
_cell_angle_alpha 43.37443000
_cell_angle_beta 105.48205000
_cell_angle_gamma 101.91702000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.72334763
_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 0.67318725 0.08164458 0.11022570 1
C C1 1 0.24365494 0.13662281 0.19840928 1
C C2 1 -0.02184384 0.76698011 1.03771246 1
C C3 1 -0.06234198 0.45100272 0.27065599 1
C C4 1 0.40723669 0.26080398 0.40145853 1
C C5 1 0.50883644 0.95707580 0.90742414 1
| -154.214372 |
5,575 | C-47658-6013-46 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.44118000
_cell_length_b 4.18790000
_cell_length_c 6.63389000
_cell_angle_alpha 110.34602000
_cell_angle_beta 79.48631000
_cell_angle_gamma 89.93983000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 62.36889938
_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 0.19625876 0.10963180 0.38490193 1
C C1 1 0.52905790 0.48102070 0.71683120 1
C C2 1 0.86754874 0.83984016 1.03590616 1
C C3 1 0.65042131 0.31189494 0.47523380 1
C C4 1 0.67623323 0.63244464 0.43155293 1
C C5 1 0.97367450 0.59374844 0.82331870 1
C C6 1 0.31263905 0.94942691 0.14251338 1
C C7 1 0.18297731 0.78325712 0.42056531 1
| -154.235693 |
Subsets and Splits