Unnamed: 0
int64 2
10.1k
| material_id
stringlengths 12
16
| cif
stringlengths 939
1.86k
| energy_per_atom
float64 -154.56
-154.07
|
|---|---|---|---|
4,775 | C-157717-1262-16 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45092000
_cell_length_b 4.54985000
_cell_length_c 6.20915000
_cell_angle_alpha 48.27515000
_cell_angle_beta 78.66484000
_cell_angle_gamma 105.83138000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 42.26542177
_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 0.24613893 0.87092991 0.31120125 1
C C1 1 1.11030461 -0.01527062 0.69856253 1
C C2 1 0.74627035 0.93789305 0.37849529 1
C C3 1 0.22386680 0.69364481 0.17867312 1
C C4 1 0.88280038 0.82345051 -0.00870853 1
C C5 1 0.76954794 0.11524585 0.51100664 1
| -154.259746 |
3,683 | C-90843-1323-62 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.50272000
_cell_length_b 4.12927000
_cell_length_c 7.71102000
_cell_angle_alpha 117.37854000
_cell_angle_beta 96.78738000
_cell_angle_gamma 83.92729000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 70.14707716
_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 0.21485827 0.66651669 0.28540392 1
C C1 1 0.48888399 0.61964699 0.75072531 1
C C2 1 0.29346630 0.68185578 0.57829616 1
C C3 1 0.74979953 0.91683120 0.58729786 1
C C4 1 0.45354410 0.93460037 0.91650184 1
C C5 1 0.69746825 0.27641139 0.77103373 1
C C6 1 0.71311839 0.16450016 0.30583019 1
C C7 1 0.64723227 0.87340874 0.08941492 1
C C8 1 0.24854289 0.27820568 0.89677554 1
C C9 1 0.22360343 0.39262368 0.36186919 1
C C10 1 0.72169864 0.89102830 0.38300603 1
C C11 1 0.19330132 0.63866284 0.08088802 1
| -154.111247 |
5,817 | C-152595-6978-18 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47783000
_cell_length_b 2.47857000
_cell_length_c 6.31103000
_cell_angle_alpha 90.00217000
_cell_angle_beta 101.30702000
_cell_angle_gamma 59.95704000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 32.67999869
_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 -0.15824506 0.33649507 0.05004389 1
C C1 1 -0.04968734 0.78055931 0.71504373 1
C C2 1 0.39906731 0.55659130 0.38471707 1
C C3 1 0.01050213 0.25141434 0.30106963 1
C C4 1 0.56183098 0.47459436 0.63205815 1
C C5 1 1.11869928 0.69777751 0.96606754 1
| -154.527043 |
7,531 | C-41286-8783-42 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.36239000
_cell_length_b 3.43417000
_cell_length_c 7.11018000
_cell_angle_alpha 83.17316000
_cell_angle_beta 82.59437000
_cell_angle_gamma 87.74557000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C14
_cell_volume 80.81523610
_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 0.93963142 0.54082651 0.93172600 1
C C1 1 0.11962397 0.05104253 0.49598494 1
C C2 1 1.14434468 0.42972664 0.74362987 1
C C3 1 0.37409128 0.30658097 0.16984398 1
C C4 1 0.60734566 0.87307985 0.92959941 1
C C5 1 -0.14094911 0.29360793 0.62167186 1
C C6 1 0.47713027 0.26033382 0.37415272 1
C C7 1 0.34277169 0.76893616 0.62170362 1
C C8 1 0.74231787 0.18181690 0.04410645 1
C C9 1 0.83786662 -0.07082481 0.36956336 1
C C10 1 0.24066613 0.67871287 0.05644179 1
C C11 1 0.04466790 -0.00461289 0.16750709 1
C C12 1 0.64304104 0.57378240 0.48306921 1
C C13 1 0.50221210 0.07100501 0.73911360 1
| -154.333246 |
618 | C-194783-6716-13 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46313000
_cell_length_b 6.40159000
_cell_length_c 7.97324000
_cell_angle_alpha 106.50315000
_cell_angle_beta 87.54330000
_cell_angle_gamma 75.69722000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C20
_cell_volume 115.93825367
_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 0.72073384 0.57241043 0.93948372 1
C C1 1 0.73557302 1.02406154 0.78489764 1
C C2 1 0.48781187 0.22650615 0.72756352 1
C C3 1 0.32572564 0.41182671 0.89610536 1
C C4 1 0.51251496 0.73279681 0.84745846 1
C C5 1 0.72661243 0.50156206 0.45874173 1
C C6 1 -0.31353328 0.67262064 0.13998016 1
C C7 1 -0.01445292 0.08149462 0.23211225 1
C C8 1 1.23545291 -0.00994916 0.89381190 1
C C9 1 0.40592977 0.32095074 0.06308006 1
C C10 1 0.20195505 0.57773228 0.37971644 1
C C11 1 -0.12736435 0.25818393 0.44016437 1
C C12 1 1.00347573 0.17847360 0.07284019 1
C C13 1 1.25031494 0.55641754 0.19048859 1
C C14 1 0.97541108 0.81622337 0.63890036 1
C C15 1 0.40946910 0.18996581 0.52739690 1
C C16 1 0.56561005 0.67973515 0.65104912 1
C C17 1 -0.44483427 -0.06470282 0.23615458 1
C C18 1 0.05657300 0.82918554 0.46349376 1
C C19 1 0.51493324 0.93978835 0.42654739 1
| -154.08275 |
5,645 | C-141043-2496-19 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.50665000
_cell_length_b 3.51746000
_cell_length_c 3.32169000
_cell_angle_alpha 89.98614000
_cell_angle_beta 90.03047000
_cell_angle_gamma 119.95648000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.49780869
_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 0.06363150 0.44385456 0.31639204 1
C C1 1 0.75866545 0.13977239 -0.01796630 1
C C2 1 -0.01046995 0.90692229 0.81627369 1
C C3 1 0.29520175 0.90736665 0.15017990 1
C C4 1 0.75800599 0.44361896 0.65015584 1
C C5 1 0.29431916 0.21058935 0.48203764 1
| -154.402811 |
3,125 | C-106869-4718-7 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.42034000
_cell_length_b 3.41874000
_cell_length_c 5.01585000
_cell_angle_alpha 111.51724000
_cell_angle_beta 111.51753000
_cell_angle_gamma 89.85586000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 50.16719079
_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 0.39836171 0.89175653 0.60738957 1
C C1 1 0.86239127 0.01143704 0.75337135 1
C C2 1 0.07078217 0.21926436 0.60739012 1
C C3 1 0.07076648 0.21928303 0.10737969 1
C C4 1 0.39835949 0.89184922 0.10742001 1
C C5 1 0.19017922 0.68381225 0.25336797 1
C C6 1 1.19020799 0.68378350 0.75336944 1
C C7 1 0.86239857 1.01150926 0.25341375 1
| -154.128888 |
5,323 | C-13893-8599-36 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46388000
_cell_length_b 5.07192000
_cell_length_c 7.62471000
_cell_angle_alpha 115.63260000
_cell_angle_beta 99.32928000
_cell_angle_gamma 89.95838000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C14
_cell_volume 84.51124409
_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 0.30716776 0.21869095 0.47952317 1
C C1 1 0.69580107 0.33479643 0.24570751 1
C C2 1 0.87547635 0.83828030 0.61661368 1
C C3 1 0.59844743 0.22096910 0.05048709 1
C C4 1 0.03920260 1.12997415 -0.06606970 1
C C5 1 0.48311436 0.64354046 0.83413338 1
C C6 1 -0.03323464 0.78640843 0.80082346 1
C C7 1 0.94195434 0.17267811 0.74109500 1
C C8 1 -0.40720217 0.71884649 1.05193299 1
C C9 1 0.31128626 0.73932317 0.48936511 1
C C10 1 0.14167251 0.77484964 0.15086221 1
C C11 1 0.24953318 -0.09069639 0.36727741 1
C C12 1 0.25544440 0.40515253 0.36663647 1
C C13 1 0.42046715 0.31252124 0.70050482 1
| -154.159649 |
7,046 | C-34641-3163-57 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.28724000
_cell_length_b 4.58487000
_cell_length_c 4.15162000
_cell_angle_alpha 115.23700000
_cell_angle_beta 77.23584000
_cell_angle_gamma 71.40827000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 48.77707652
_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 1.11911920 0.39186543 0.31512726 1
C C1 1 0.74300132 0.38977706 0.62678359 1
C C2 1 0.00507703 0.72710906 0.31500431 1
C C3 1 0.38152257 0.72884336 0.00303810 1
C C4 1 0.06906956 1.04059219 0.62659405 1
C C5 1 0.05517623 0.07776662 1.00305920 1
C C6 1 0.54525321 0.90423470 0.31508606 1
C C7 1 0.57882109 0.21466976 0.31520973 1
| -154.161104 |
3,611 | C-134183-9440-21 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.41754000
_cell_length_b 2.61864000
_cell_length_c 8.61176000
_cell_angle_alpha 96.13178000
_cell_angle_beta 81.82779000
_cell_angle_gamma 89.52305000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 53.64052049
_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 0.37960803 -0.07685183 0.81231290 1
C C1 1 0.46416150 0.85527042 0.63955457 1
C C2 1 0.09092464 0.72047549 0.39207437 1
C C3 1 0.71744325 0.56998368 0.14454251 1
C C4 1 0.34666850 0.45045349 0.89049889 1
C C5 1 0.25991338 0.52376210 0.06301652 1
C C6 1 0.63232418 0.67021494 0.31040782 1
C C7 1 0.00599951 0.81539151 0.55824523 1
| -154.138128 |
4,639 | C-148280-4021-15 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.37944000
_cell_length_b 3.76498000
_cell_length_c 5.65318000
_cell_angle_alpha 84.82412000
_cell_angle_beta 77.31522000
_cell_angle_gamma 79.42372000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 68.88719650
_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 0.66250293 0.66339281 0.60617501 1
C C1 1 -0.08854260 0.00509477 0.45169139 1
C C2 1 0.40870225 0.75425330 0.85197024 1
C C3 1 0.20832241 0.74901954 0.29058946 1
C C4 1 0.95565835 0.55847822 0.16547286 1
C C5 1 0.38873116 0.48472984 0.45904294 1
C C6 1 0.71746951 0.27242775 0.28855144 1
C C7 1 0.27805336 0.40145018 0.96243728 1
C C8 1 0.02610912 0.30062895 0.60586799 1
C C9 1 0.65409074 0.16741073 0.04799335 1
C C10 1 0.57570944 0.80851196 0.08085847 1
C C11 1 0.08174773 0.14594395 -0.14642542 1
| -154.076207 |
5,858 | C-9624-7158-55 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43693000
_cell_length_b 6.61979000
_cell_length_c 8.29860000
_cell_angle_alpha 105.13128000
_cell_angle_beta 90.10372000
_cell_angle_gamma 123.34082000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 106.19573235
_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 0.69306474 0.34363782 0.91609392 1
C C1 1 1.40992319 0.48884326 0.19036558 1
C C2 1 0.24328248 0.71160229 0.74933614 1
C C3 1 0.07136706 0.59701269 0.57747766 1
C C4 1 0.18242368 0.33645486 0.31465688 1
C C5 1 0.86331646 0.45827719 0.08834227 1
C C6 1 -0.43999144 -0.07566209 0.10382304 1
C C7 1 0.93966240 0.17468217 0.64986464 1
C C8 1 0.16279601 0.98917798 0.37651844 1
C C9 1 0.52247595 0.56417572 0.47515576 1
C C10 1 1.11163194 0.28926136 0.82682819 1
C C11 1 0.75137904 0.71586313 0.35100802 1
C C12 1 -0.22824488 0.06322753 0.28945616 1
C C13 1 -0.00586649 0.88038064 0.01576638 1
C C14 1 0.82513117 0.76640756 0.83886857 1
C C15 1 0.37145969 0.12864469 0.56223745 1
| -154.106021 |
8,076 | C-142781-4679-1 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.50509000
_cell_length_b 3.94713000
_cell_length_c 7.32220000
_cell_angle_alpha 50.57151000
_cell_angle_beta 58.01493000
_cell_angle_gamma 79.82986000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 46.00051462
_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 0.02546502 1.12335700 0.76542817 1
C C1 1 1.04416390 0.90560508 0.26715221 1
C C2 1 0.86681748 0.52106897 0.73671968 1
C C3 1 0.85083149 0.66006346 0.02475317 1
C C4 1 0.57744506 0.80788221 0.55070643 1
C C5 1 0.59502372 0.66951121 0.26228133 1
C C6 1 0.39995357 0.42327949 1.02049348 1
C C7 1 0.42068796 0.20611358 0.52142585 1
| -154.12928 |
5,340 | C-47631-7826-1 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48886000
_cell_length_b 5.41939000
_cell_length_c 5.19614000
_cell_angle_alpha 103.16262000
_cell_angle_beta 90.01007000
_cell_angle_gamma 90.04305000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 68.24472370
_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 0.61940018 0.23501757 -0.06103804 1
C C1 1 0.61966994 0.55850665 0.33811775 1
C C2 1 0.62007497 0.75445770 0.85029239 1
C C3 1 1.11952144 0.37788674 0.89324850 1
C C4 1 0.61914395 0.24764290 0.23386839 1
C C5 1 1.11980048 0.70089548 0.29178232 1
C C6 1 0.61968867 -0.02037136 0.71146659 1
C C7 1 0.12008856 0.68693378 0.99578387 1
C C8 1 0.11914896 0.18100927 0.37988764 1
C C9 1 0.11946021 0.39393906 0.62089273 1
C C10 1 0.11951757 -0.04469574 0.51758651 1
C C11 1 0.61969846 0.54086535 0.60959415 1
| -154.182665 |
7,480 | C-176671-1525-23 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48085000
_cell_length_b 3.68708000
_cell_length_c 4.21961000
_cell_angle_alpha 75.07551000
_cell_angle_beta 89.88984000
_cell_angle_gamma 70.40142000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 34.98288380
_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 1.00818532 0.92194413 0.33542215 1
C C1 1 0.54885822 0.83490998 0.83958690 1
C C2 1 0.42968269 0.07923114 0.46613963 1
C C3 1 0.22838881 0.47683541 0.54166011 1
C C4 1 0.74783511 0.43699247 0.76398297 1
C C5 1 -0.02943685 0.99140127 0.97057204 1
| -154.309098 |
2,727 | C-177268-8621-21 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.51496000
_cell_length_b 3.51893000
_cell_length_c 3.51956000
_cell_angle_alpha 89.99557000
_cell_angle_beta 90.01992000
_cell_angle_gamma 89.98047000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 43.53307403
_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 0.76867088 0.42037937 0.17617172 1
C C1 1 0.51935120 0.67075860 0.92540853 1
C C2 1 0.01935120 0.67075860 0.42540853 1
C C3 1 1.01935120 0.17075860 -0.07459147 1
C C4 1 0.51935120 0.17075860 0.42540853 1
C C5 1 0.76867088 0.92037937 0.67617172 1
C C6 1 0.26867088 0.92037937 0.17617172 1
C C7 1 0.26867088 0.42037937 0.67617172 1
| -154.542945 |
611 | C-176685-9184-15 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45295000
_cell_length_b 4.71294000
_cell_length_c 6.04700000
_cell_angle_alpha 131.85359000
_cell_angle_beta 78.29852000
_cell_angle_gamma 121.38219000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.28784752
_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 0.68079975 0.46867247 0.23290007 1
C C1 1 0.93792137 0.67398072 0.12966037 1
C C2 1 1.02006160 0.33686763 0.29062205 1
C C3 1 0.56070686 0.60967502 0.75067095 1
C C4 1 0.59782281 0.80498234 0.07141717 1
C C5 1 0.05010761 0.52901981 0.61074358 1
| -154.243836 |
9,361 | C-172945-2721-13 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.31022000
_cell_length_b 4.69220000
_cell_length_c 6.19807000
_cell_angle_alpha 73.94025000
_cell_angle_beta 89.90160000
_cell_angle_gamma 65.99096000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C14
_cell_volume 83.83222868
_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 0.68917137 0.75027079 0.70316683 1
C C1 1 0.91046433 0.96000970 0.32444522 1
C C2 1 0.92696667 0.67001966 0.50231244 1
C C3 1 0.44129951 0.11039802 0.19879987 1
C C4 1 0.06655910 0.19525328 0.37869170 1
C C5 1 0.68117326 0.51802744 0.38467347 1
C C6 1 0.33328509 0.81606114 0.20413947 1
C C7 1 0.30586340 0.33029760 0.95297487 1
C C8 1 0.98469011 0.67364968 0.91017517 1
C C9 1 0.60591756 0.42069640 0.77612198 1
C C10 1 0.40988411 0.41333910 0.56585407 1
C C11 1 0.07927455 0.17324171 0.82913903 1
C C12 1 0.32502981 0.10311394 0.61758895 1
C C13 1 0.13107154 0.86074684 0.98243494 1
| -154.065961 |
4,551 | C-172928-8845-43 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43190000
_cell_length_b 7.53742000
_cell_length_c 5.83508000
_cell_angle_alpha 75.67705000
_cell_angle_beta 77.78301000
_cell_angle_gamma 89.98337000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C14
_cell_volume 101.13371098
_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 0.92624354 0.60578958 0.65931962 1
C C1 1 0.44794228 0.70134025 0.61436821 1
C C2 1 0.62689096 0.46281628 0.23293716 1
C C3 1 0.72362138 0.84404858 0.04558305 1
C C4 1 0.87642646 0.41560369 0.75721874 1
C C5 1 0.29899554 0.13041865 -0.09502143 1
C C6 1 1.01182053 -0.01268959 0.47644834 1
C C7 1 0.77632692 1.03469908 0.95054725 1
C C8 1 0.05429626 0.17758491 0.38026235 1
C C9 1 0.49048404 0.89153343 0.52068799 1
C C10 1 0.35236019 0.32015909 0.80602782 1
C C11 1 0.15009734 0.55842152 0.18567256 1
C C12 1 0.20172690 0.74841068 0.08960416 1
C C13 1 0.57731605 0.27285266 0.33211518 1
| -154.467991 |
2,745 | C-75999-4861-19 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48428000
_cell_length_b 3.82307000
_cell_length_c 5.78472000
_cell_angle_alpha 73.97851000
_cell_angle_beta 115.46140000
_cell_angle_gamma 108.96750000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 46.31007689
_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 1.06555428 0.38380037 1.05566097 1
C C1 1 0.11091874 0.12865687 0.72748728 1
C C2 1 0.63658110 0.62582806 0.50565381 1
C C3 1 0.79370121 0.05397645 0.44820792 1
C C4 1 0.57110637 0.60681111 0.94987077 1
C C5 1 0.29862822 0.27630035 0.34235658 1
C C6 1 0.25505902 0.53164139 0.67068453 1
C C7 1 0.72814746 0.03440270 0.89228864 1
| -154.22281 |
9,002 | C-53850-732-17 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43802000
_cell_length_b 2.55136000
_cell_length_c 7.22973000
_cell_angle_alpha 118.44846000
_cell_angle_beta 90.81387000
_cell_angle_gamma 88.74171000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 39.53054490
_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 0.96456037 0.62912129 0.48697998 1
C C1 1 0.46550772 0.80118924 0.59474771 1
C C2 1 0.96690818 0.32665765 0.92361691 1
C C3 1 -0.03389568 0.65900789 0.15327716 1
C C4 1 0.46599864 0.15417580 0.81596846 1
C C5 1 -0.03532322 0.29846633 0.25717088 1
| -154.073972 |
299 | C-47642-4937-58 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.31192000
_cell_length_b 4.30175000
_cell_length_c 5.10294000
_cell_angle_alpha 102.33497000
_cell_angle_beta 116.80788000
_cell_angle_gamma 105.37949000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 57.68339289
_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 0.26334274 0.60713145 0.31592436 1
C C1 1 0.81452234 0.63318366 0.83770527 1
C C2 1 0.71636629 0.08339906 0.29025958 1
C C3 1 0.50910885 0.32094236 0.84348287 1
C C4 1 1.02034486 1.08069655 0.60190959 1
C C5 1 0.71474249 0.76864991 0.60771393 1
C C6 1 0.81280382 0.31793562 0.15488981 1
C C7 1 0.26628301 0.79410868 0.12930350 1
| -154.200185 |
6,133 | C-152556-5725-29 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43091000
_cell_length_b 3.91436000
_cell_length_c 4.71135000
_cell_angle_alpha 84.14205000
_cell_angle_beta 105.49238000
_cell_angle_gamma 89.70123000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 42.95150112
_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 0.55655141 0.57726195 0.53315057 1
C C1 1 0.11205319 0.68890083 0.64419193 1
C C2 1 0.88987995 0.24522887 0.19888860 1
C C3 1 0.77830210 1.02459869 0.97606686 1
C C4 1 0.22288072 0.91271662 0.86513840 1
C C5 1 0.44498444 0.35797383 0.30944604 1
| -154.45581 |
12 | C-41298-1814-6 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.44809000
_cell_length_b 4.19699000
_cell_length_c 6.61954000
_cell_angle_alpha 86.09069000
_cell_angle_beta 90.04817000
_cell_angle_gamma 90.01376000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 67.85490965
_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 -0.15627972 0.42203626 0.44459384 1
C C1 1 0.84499342 0.46025111 0.04827095 1
C C2 1 0.34343007 0.12536299 0.69910255 1
C C3 1 0.34480047 0.61539596 0.05617779 1
C C4 1 0.84364207 0.10258821 0.79823523 1
C C5 1 0.84432891 0.11143937 0.02442800 1
C C6 1 0.34364217 0.91922654 0.35857708 1
C C7 1 0.34368359 0.22933740 0.47609422 1
C C8 1 0.84359963 0.73772664 0.41306208 1
C C9 1 0.34445458 0.94951182 0.11411624 1
| -154.220866 |
30 | C-28226-7086-4 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42972000
_cell_length_b 3.03247000
_cell_length_c 6.40389000
_cell_angle_alpha 102.62642000
_cell_angle_beta 100.73887000
_cell_angle_gamma 102.84085000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.50168881
_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 0.46780483 -0.14002405 0.17925398 1
C C1 1 0.80542691 0.86973871 0.84764252 1
C C2 1 0.57859790 0.85860742 0.40112249 1
C C3 1 0.13580545 0.86183727 0.51307310 1
C C4 1 0.24930080 0.86917101 0.73610760 1
C C5 1 0.91367691 0.86467635 0.06906321 1
| -154.435848 |
8,768 | C-145321-8105-19 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06090000
_cell_length_b 2.48763000
_cell_length_c 5.31329000
_cell_angle_alpha 117.92054000
_cell_angle_beta 104.11939000
_cell_angle_gamma 89.98777000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 45.58534161
_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 0.87465901 0.86578102 0.76074206 1
C C1 1 0.64042788 0.71729798 0.11286877 1
C C2 1 0.43928557 0.94447207 0.33810950 1
C C3 1 0.40881821 0.40971690 0.80487253 1
C C4 1 0.20762346 0.79553398 0.69066156 1
C C5 1 0.21502606 0.44985442 0.34362563 1
C C6 1 0.67352018 0.25112973 0.64600110 1
C C7 1 -0.13345506 0.21261700 0.10820954 1
| -154.364243 |
8,624 | C-137421-6940-46 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46433000
_cell_length_b 6.63608000
_cell_length_c 8.89825000
_cell_angle_alpha 61.40363000
_cell_angle_beta 89.96372000
_cell_angle_gamma 79.27876000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C22
_cell_volume 124.87502218
_cell_formula_units_Z 22
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.72250947 0.50187848 0.80967384 1
C C1 1 0.08470419 0.78845327 0.53953478 1
C C2 1 0.49252778 0.96443539 0.76862995 1
C C3 1 0.85290425 0.26071188 0.31160012 1
C C4 1 0.75832914 0.44323749 0.55148525 1
C C5 1 0.17860668 0.59978113 0.99993680 1
C C6 1 0.46699412 0.02202641 0.02049888 1
C C7 1 0.43407149 0.09588456 0.15527273 1
C C8 1 0.86732554 0.22864315 0.15537098 1
C C9 1 0.29851646 0.36353388 0.49463532 1
C C10 1 0.74531384 0.46517288 0.99718597 1
C C11 1 0.81952065 0.30947710 0.75840433 1
C C12 1 0.43318084 1.09532079 0.57372107 1
C C13 1 -0.44224504 0.84056556 0.28506060 1
C C14 1 0.16343977 0.63325123 0.15366469 1
C C15 1 0.28380564 0.39760717 0.31106343 1
C C16 1 0.62162912 0.71578724 0.47461190 1
C C17 1 -0.04195558 1.04621303 0.49497544 1
C C18 1 0.59657861 0.76716773 0.15155538 1
C C19 1 0.39946481 0.14871961 0.83062883 1
C C20 1 0.14566689 0.65602415 0.73453333 1
C C21 1 0.06903002 0.81079356 0.82227398 1
| -154.309478 |
9,793 | C-102787-7037-19 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.47668000
_cell_length_b 6.81649000
_cell_length_c 7.65694000
_cell_angle_alpha 86.84030000
_cell_angle_beta 73.69475000
_cell_angle_gamma 70.71263000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C24
_cell_volume 164.24474292
_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 0.45541412 0.61560129 0.70495503 1
C C1 1 -0.01274295 0.58818786 0.32337214 1
C C2 1 0.51357281 0.76156055 0.42019107 1
C C3 1 0.60115944 0.91632221 0.83141502 1
C C4 1 1.09284731 0.23060713 0.33226454 1
C C5 1 0.81843603 0.85368846 0.11430353 1
C C6 1 0.24225350 0.27604583 0.47873185 1
C C7 1 0.54810025 0.12694401 0.76425923 1
C C8 1 0.58505042 0.27998797 -0.12822783 1
C C9 1 0.87405506 0.05669425 0.12415366 1
C C10 1 0.20027086 0.48779325 0.46386986 1
C C11 1 0.34660476 0.61152714 0.54306577 1
C C12 1 0.37007477 0.84438400 0.26023061 1
C C13 1 0.18973825 0.70808021 0.17579355 1
C C14 1 0.57759966 0.59673796 0.00511683 1
C C15 1 0.75192395 0.23394988 1.02828247 1
C C16 1 0.44077350 0.12615902 0.59126558 1
C C17 1 -0.19675484 0.41136674 0.09101275 1
C C18 1 0.50166327 0.91413541 0.55129532 1
C C19 1 0.52485012 0.80732645 0.70439475 1
C C20 1 0.07958176 0.05223148 0.25911052 1
C C21 1 -0.06875937 0.41196846 0.24385862 1
C C22 1 0.50386252 0.49491254 0.85277657 1
C C23 1 0.73360920 0.78557031 0.95946634 1
| -154.08378 |
1,697 | C-189732-2937-20 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.73939000
_cell_length_b 3.62198000
_cell_length_c 4.80598000
_cell_angle_alpha 112.13285000
_cell_angle_beta 89.82638000
_cell_angle_gamma 89.66882000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 44.16979737
_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 0.71439738 0.58611186 -0.09484235 1
C C1 1 0.71431171 0.80046770 0.71459849 1
C C2 1 0.71426559 0.24118598 0.21404882 1
C C3 1 0.71421633 0.85954390 0.21396526 1
C C4 1 0.71430200 0.64518806 0.40452443 1
C C5 1 0.71434812 0.20446978 0.90507410 1
| -154.084481 |
6,644 | C-73657-5503-57 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.57439000
_cell_length_b 3.27341000
_cell_length_c 4.83476000
_cell_angle_alpha 108.42141000
_cell_angle_beta 100.32260000
_cell_angle_gamma 103.63368000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 50.14492737
_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 0.75325484 -0.04718349 -0.11477979 1
C C1 1 1.01997633 0.80644123 0.34510458 1
C C2 1 0.19851023 0.19874555 0.59712190 1
C C3 1 0.49701209 1.08550766 0.08118971 1
C C4 1 0.67941571 0.47471713 0.33450302 1
C C5 1 0.59405793 0.48969683 0.62637557 1
C C6 1 0.94244619 0.33166435 0.79362585 1
C C7 1 1.10122009 0.79298995 0.05230196 1
| -154.067526 |
1,535 | C-57117-426-29 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.18048000
_cell_length_b 4.77026000
_cell_length_c 4.89248000
_cell_angle_alpha 89.99724000
_cell_angle_beta 92.85427000
_cell_angle_gamma 51.73771000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 58.16464805
_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 1.02525233 0.24386381 0.69080605 1
C C1 1 0.85603903 0.55826547 0.84229454 1
C C2 1 0.21676154 0.42564763 1.07270664 1
C C3 1 0.76812149 0.24344575 0.45753591 1
C C4 1 0.58107434 0.06222231 0.07330304 1
C C5 1 -0.06289080 0.92922268 0.30691472 1
C C6 1 0.30869512 0.55694389 0.30744734 1
C C7 1 0.48292653 -0.06970373 0.84227896 1
| -154.09958 |
523 | C-76030-274-19 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48375000
_cell_length_b 4.04921000
_cell_length_c 5.01215000
_cell_angle_alpha 66.14263000
_cell_angle_beta 85.56043000
_cell_angle_gamma 78.96011000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 45.24804605
_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 0.04228542 0.80457338 0.46639376 1
C C1 1 -0.09427344 0.85260505 0.74967581 1
C C2 1 0.40634498 0.75704359 -0.05952807 1
C C3 1 0.54227959 0.42503910 0.22477057 1
C C4 1 0.22448669 0.14659416 0.94056438 1
C C5 1 1.09541057 0.19397236 0.22494060 1
C C6 1 0.72472361 0.24169350 0.74982300 1
C C7 1 0.59557298 0.57335396 0.46619186 1
| -154.068401 |
3,085 | C-152607-7999-8 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.49377000
_cell_length_b 3.96182000
_cell_length_c 6.06805000
_cell_angle_alpha 89.96378000
_cell_angle_beta 78.14192000
_cell_angle_gamma 90.00425000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 58.67212895
_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 0.02113976 0.19410122 0.07922096 1
C C1 1 0.76304931 0.20169763 0.58972245 1
C C2 1 0.10365278 0.90522835 0.91338888 1
C C3 1 -0.23718103 0.60735208 0.58995483 1
C C4 1 0.67438581 0.90518074 0.77082014 1
C C5 1 0.32794194 0.71635686 0.45810208 1
C C6 1 0.44900631 0.21667803 0.22272549 1
C C7 1 0.44869880 0.59175581 0.22285418 1
C C8 1 1.02084508 0.61515055 0.07929194 1
C C9 1 0.32814664 1.09204455 0.45797865 1
| -154.168738 |
2,157 | C-113054-2060-17 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46540000
_cell_length_b 3.19704000
_cell_length_c 7.40940000
_cell_angle_alpha 87.29345000
_cell_angle_beta 99.54514000
_cell_angle_gamma 112.65143000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 53.14094822
_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 0.46861704 0.88291803 0.29641761 1
C C1 1 0.56232397 0.52144403 0.84675638 1
C C2 1 0.20395876 0.51321204 0.13839739 1
C C3 1 0.92774345 0.53195922 0.56266503 1
C C4 1 0.37241025 0.52944939 0.45509073 1
C C5 1 0.64880715 0.51198264 1.03107605 1
C C6 1 0.01566021 0.52682558 0.74679906 1
C C7 1 0.10690018 0.15939398 0.29597224 1
| -154.268103 |
8,110 | C-102871-6259-34 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.19017000
_cell_length_b 3.47431000
_cell_length_c 6.81564000
_cell_angle_alpha 111.88706000
_cell_angle_beta 103.93310000
_cell_angle_gamma 111.58303000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 58.59784795
_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 0.24444744 0.45909624 0.67971884 1
C C1 1 0.41605862 0.62421404 0.21774677 1
C C2 1 0.71014533 0.92244981 0.82986274 1
C C3 1 0.51232467 0.72261413 0.44871879 1
C C4 1 0.95138665 0.15976495 0.06756674 1
C C5 1 0.14639886 0.36247064 0.44893237 1
C C6 1 0.87371045 1.08663647 0.67944088 1
C C7 1 0.78592557 -0.00283279 0.21799848 1
| -154.083283 |
4,075 | C-76044-1310-16 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46547000
_cell_length_b 5.60377000
_cell_length_c 5.61868000
_cell_angle_alpha 98.90035000
_cell_angle_beta 91.99767000
_cell_angle_gamma 95.94775000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 76.17733766
_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 0.97749480 0.65581096 0.68047056 1
C C1 1 -0.00066487 0.61930267 0.12549251 1
C C2 1 0.79177070 0.21815191 0.34368195 1
C C3 1 0.00402957 0.46186490 0.86637161 1
C C4 1 0.00322621 -0.08031851 -0.18017493 1
C C5 1 0.09754428 0.88771211 0.10278891 1
C C6 1 0.65561929 1.00203744 0.20973294 1
C C7 1 0.45504431 0.60159483 0.53224284 1
C C8 1 0.49138652 0.30794389 0.83289277 1
C C9 1 0.50942251 0.06367104 0.79369798 1
C C10 1 0.34507487 0.35316080 0.38538058 1
C C11 1 0.47498221 0.57514726 0.26223529 1
| -154.069992 |
4,810 | C-28224-863-1 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48309000
_cell_length_b 6.63727000
_cell_length_c 5.69945000
_cell_angle_alpha 120.35241000
_cell_angle_beta 102.58858000
_cell_angle_gamma 89.99843000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C14
_cell_volume 78.42974307
_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 0.72508263 0.36627790 0.05929487 1
C C1 1 0.18345416 0.81437366 0.96850811 1
C C2 1 0.03171499 0.63635358 0.66632613 1
C C3 1 0.19685927 1.04085821 -0.00386677 1
C C4 1 0.90242104 -0.05695385 0.41312067 1
C C5 1 0.74170169 0.76735039 0.08784951 1
C C6 1 0.34775415 0.21972043 0.29746330 1
C C7 1 0.64658331 0.48727506 0.90261243 1
C C8 1 0.47130967 0.91277298 0.55108057 1
C C9 1 0.63528271 0.08678478 0.87584669 1
C C10 1 0.45924432 0.65734464 0.52258964 1
C C11 1 0.31750647 0.42566712 0.24349748 1
C C12 1 0.05521673 0.42921661 0.71892527 1
C C13 1 0.91880476 0.19848880 0.44061781 1
| -154.375131 |
954 | C-57140-5474-15 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46212000
_cell_length_b 4.88809000
_cell_length_c 6.39417000
_cell_angle_alpha 73.41018000
_cell_angle_beta 78.87212000
_cell_angle_gamma 89.86948000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 72.25001777
_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 0.68876781 0.34000253 0.29306295 1
C C1 1 0.36563797 0.50882327 0.93213138 1
C C2 1 0.67653717 0.00078421 0.32275427 1
C C3 1 0.47785652 0.47185055 0.70767775 1
C C4 1 -0.20720718 0.97958533 1.09089528 1
C C5 1 0.80842964 0.45582750 0.04583680 1
C C6 1 0.12512179 0.37519183 0.41908175 1
C C7 1 0.46602649 1.11954871 0.73916029 1
C C8 1 0.34791048 0.97836450 -0.01855013 1
C C9 1 0.03089559 0.09198733 0.61100712 1
C C10 1 1.04846868 0.57365131 0.56760576 1
C C11 1 0.10712515 -0.10671188 0.46150040 1
| -154.238572 |
2,513 | C-34619-2266-51 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45653000
_cell_length_b 3.66282000
_cell_length_c 6.47368000
_cell_angle_alpha 99.33807000
_cell_angle_beta 100.92434000
_cell_angle_gamma 109.57376000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 52.25931959
_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 0.42072805 0.69253718 0.50137649 1
C C1 1 0.43403483 0.20090802 0.02114699 1
C C2 1 0.59500378 0.09139831 0.45103260 1
C C3 1 0.99045531 0.20918294 0.12716946 1
C C4 1 0.29657517 0.16243548 0.78510268 1
C C5 1 0.83394080 0.32345802 0.69839566 1
C C6 1 0.13070448 0.25147584 0.36366318 1
C C7 1 1.00874897 0.72228362 0.64691573 1
| -154.286299 |
6,548 | C-137427-8292-72 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46416000
_cell_length_b 4.72422000
_cell_length_c 10.48986000
_cell_angle_alpha 85.49983000
_cell_angle_beta 90.02543000
_cell_angle_gamma 74.85792000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C20
_cell_volume 117.48399251
_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 0.62842124 0.88751476 0.99169258 1
C C1 1 0.93479457 0.27961454 0.42760989 1
C C2 1 0.41147480 0.31877007 0.22352097 1
C C3 1 0.88415780 0.37480010 0.29000890 1
C C4 1 0.77478617 0.59844345 0.92453667 1
C C5 1 0.49565785 0.15135596 0.89171788 1
C C6 1 0.23706132 0.66621512 0.71099334 1
C C7 1 -0.02611808 0.19335776 0.80803499 1
C C8 1 0.69138692 0.76732386 0.27715528 1
C C9 1 0.50293482 0.13856623 0.61414879 1
C C10 1 0.12610029 0.89313121 0.07332510 1
C C11 1 0.79300658 0.55573531 0.78330259 1
C C12 1 0.39376411 0.35196471 0.09988965 1
C C13 1 0.05922575 1.02358755 0.68642865 1
C C14 1 0.36266831 0.42277548 -0.03195862 1
C C15 1 0.52548140 0.10028830 0.46966333 1
C C16 1 0.32449335 0.49301330 0.59193993 1
C C17 1 0.15347545 0.84036846 0.20414796 1
C C18 1 0.67024768 0.80979796 0.41845401 1
C C19 1 0.80038496 0.54268206 0.50767869 1
| -154.086893 |
2,040 | C-90800-1393-3 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.44151000
_cell_length_b 4.72234000
_cell_length_c 7.39876000
_cell_angle_alpha 96.55734000
_cell_angle_beta 70.79724000
_cell_angle_gamma 58.70374000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 64.39883855
_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 0.85081073 0.72860561 0.89703040 1
C C1 1 1.00525393 0.22108297 0.25360966 1
C C2 1 0.52615766 0.82748171 0.12531915 1
C C3 1 0.97848994 0.41472844 0.58398367 1
C C4 1 0.38984097 0.37914649 0.21028088 1
C C5 1 0.67506661 0.32001413 0.48214049 1
C C6 1 0.54691623 0.63395806 0.79491272 1
C C7 1 1.14265524 0.66860469 0.16805533 1
| -154.114528 |
1,499 | C-141024-202-32 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.61064000
_cell_length_b 5.68307000
_cell_length_c 4.57825000
_cell_angle_alpha 100.95760000
_cell_angle_beta 89.83958000
_cell_angle_gamma 117.53419000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C14
_cell_volume 103.93529690
_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 0.24890625 0.19001220 0.90364753 1
C C1 1 0.93836014 1.03944916 0.46293688 1
C C2 1 0.72644914 0.93404080 0.67049241 1
C C3 1 0.50685426 0.32010996 0.12012914 1
C C4 1 0.75864266 0.94483154 0.18861542 1
C C5 1 0.26135087 0.19777162 0.59502842 1
C C6 1 0.40468570 0.77123968 0.53953807 1
C C7 1 0.90668682 1.02120370 0.94184331 1
C C8 1 0.41730638 0.77746494 0.22348181 1
C C9 1 0.86049969 0.49875815 0.15723384 1
C C10 1 0.12835149 0.63531846 0.68994865 1
C C11 1 0.85934021 0.49934018 0.47466704 1
C C12 1 0.51399954 0.32569538 0.43460843 1
C C13 1 0.13562574 0.63778363 0.00887484 1
| -154.081836 |
3 | C-40130-2113-22 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46675000
_cell_length_b 3.38692000
_cell_length_c 5.25896000
_cell_angle_alpha 88.55902000
_cell_angle_beta 90.01910000
_cell_angle_gamma 68.69380000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 40.91888641
_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 0.46559578 0.31538068 1.00767293 1
C C1 1 0.84201214 0.57159557 0.60754053 1
C C2 1 -0.01456638 0.27423413 1.13295183 1
C C3 1 0.61671092 1.02060352 0.53375039 1
C C4 1 1.02575124 0.20221616 0.40817985 1
C C5 1 0.43315479 0.38855094 0.73221997 1
| -154.164798 |
1,184 | C-148234-7928-17 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.31777000
_cell_length_b 3.33427000
_cell_length_c 4.68172000
_cell_angle_alpha 110.89392000
_cell_angle_beta 90.13094000
_cell_angle_gamma 90.03681000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 48.38495628
_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 0.85342652 0.32737015 0.90102339 1
C C1 1 -0.01657082 0.49801567 0.24418783 1
C C2 1 0.60294758 0.64110057 0.41798863 1
C C3 1 0.56132821 -0.04599967 0.74836121 1
C C4 1 0.23413329 0.29455714 0.72775448 1
C C5 1 0.27709819 0.27827280 0.39731959 1
C C6 1 0.50179770 0.65745964 0.91420383 1
C C7 1 0.33779033 0.81625610 0.23089904 1
| -154.14643 |
6,748 | C-34649-5321-45 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88214000
_cell_length_b 5.75058000
_cell_length_c 4.02103000
_cell_angle_alpha 94.65096000
_cell_angle_beta 75.93336000
_cell_angle_gamma 81.13663000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 85.37557585
_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 0.87127025 0.60843440 0.10013009 1
C C1 1 1.20394740 0.16285385 0.20949087 1
C C2 1 0.70298145 0.82887279 0.04124928 1
C C3 1 0.87196574 0.94236563 0.76827631 1
C C4 1 0.37195090 -0.05763793 0.26825230 1
C C5 1 0.87183793 0.27537649 0.43380042 1
C C6 1 0.37127679 0.60843891 0.60014486 1
C C7 1 0.70296524 0.49546459 0.37459500 1
C C8 1 0.37182078 0.27536993 0.93379578 1
C C9 1 0.70396498 0.16286038 0.70951584 1
C C10 1 0.20298811 0.82887837 0.54126091 1
C C11 1 0.20295113 0.49545618 0.87459124 1
| -154.458356 |
1,658 | C-90843-1323-60 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29729000
_cell_length_b 4.33713000
_cell_length_c 4.74712000
_cell_angle_alpha 62.69726000
_cell_angle_beta 74.52077000
_cell_angle_gamma 65.53399000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 71.23584731
_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 0.26582861 0.29248008 0.00388648 1
C C1 1 0.43554306 0.84442278 0.74045025 1
C C2 1 0.00778225 0.73492139 0.48121952 1
C C3 1 0.69495155 0.38212308 0.49701739 1
C C4 1 0.16215347 0.06702361 0.89390119 1
C C5 1 0.33183286 0.61820753 0.63163418 1
C C6 1 0.90926628 0.39547372 0.68674505 1
C C7 1 0.66043491 1.05211737 0.49923242 1
C C8 1 0.59052973 0.17628861 0.15319355 1
C C9 1 0.68852401 0.51612502 0.94764580 1
C C10 1 -0.06255411 0.85898665 0.13560854 1
C C11 1 0.90241916 0.52907727 1.13814653 1
| -154.089659 |
5,196 | C-80188-9960-13 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16560000
_cell_length_b 3.63694000
_cell_length_c 4.66670000
_cell_angle_alpha 120.62246000
_cell_angle_beta 100.24761000
_cell_angle_gamma 73.22926000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 58.21213861
_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 0.45269926 0.73195286 0.41429809 1
C C1 1 0.31840185 0.86598579 0.18250997 1
C C2 1 0.28987920 0.89206233 0.70394408 1
C C3 1 0.76865771 0.41500142 0.73184873 1
C C4 1 0.47731431 0.70397657 0.89086720 1
C C5 1 -0.23481410 0.41990035 0.41966809 1
C C6 1 1.00662879 0.17879007 0.17879234 1
C C7 1 1.00074208 1.18335650 0.86570380 1
| -154.185134 |
9,861 | C-41268-3496-50 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09355000
_cell_length_b 4.55058000
_cell_length_c 4.59312000
_cell_angle_alpha 117.95319000
_cell_angle_beta 85.62517000
_cell_angle_gamma 102.53233000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 73.74560843
_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 0.43724432 0.67514061 0.79354301 1
C C1 1 0.56736225 0.89134796 0.66588410 1
C C2 1 0.22261827 0.32481722 0.01581603 1
C C3 1 0.02231874 0.19939718 0.21469776 1
C C4 1 0.80927936 0.75196248 0.42335487 1
C C5 1 0.58538759 0.39846292 0.63890322 1
C C6 1 0.00981645 0.87748081 0.22492514 1
C C7 1 0.81909817 0.43003537 0.41079055 1
C C8 1 0.21025973 0.64553505 0.02631820 1
C C9 1 0.46439092 0.18609961 0.77242802 1
| -154.192244 |
5,559 | C-126185-1493-33 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46335000
_cell_length_b 3.39342000
_cell_length_c 5.28826000
_cell_angle_alpha 86.33607000
_cell_angle_beta 89.95926000
_cell_angle_gamma 111.20210000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 41.11555353
_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 0.80469916 0.50483747 0.17522686 1
C C1 1 0.98407691 -0.13726418 0.37241920 1
C C2 1 0.57782184 1.05093747 0.24592927 1
C C3 1 -0.04434980 -0.20252030 0.64792429 1
C C4 1 0.43912050 0.76379056 0.77437185 1
C C5 1 0.39963558 0.69391828 0.05010493 1
| -154.163472 |
935 | C-193940-9208-31 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19556000
_cell_length_b 4.77955000
_cell_length_c 4.20738000
_cell_angle_alpha 79.87423000
_cell_angle_beta 59.93459000
_cell_angle_gamma 93.66398000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 70.72816165
_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 0.20605249 0.37270146 0.46534824 1
C C1 1 0.63472312 0.71857443 0.48349974 1
C C2 1 0.27527830 0.68653122 0.49358002 1
C C3 1 0.55743457 0.13334809 -0.04944141 1
C C4 1 0.60415158 0.67133546 0.85530475 1
C C5 1 -0.03719468 0.78458823 0.15180372 1
C C6 1 0.44336650 0.37349998 0.09440645 1
C C7 1 0.92888151 0.12732039 0.71471043 1
C C8 1 0.33256732 0.83884542 0.11597637 1
C C9 1 -0.02946151 0.80968783 0.79015940 1
| -154.074502 |
5,706 | C-189746-9542-41 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.68909000
_cell_length_b 2.48098000
_cell_length_c 4.21671000
_cell_angle_alpha 90.05359000
_cell_angle_beta 104.73673000
_cell_angle_gamma 70.36619000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.00236340
_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 0.38889894 0.11453897 0.61921694 1
C C1 1 0.30376066 0.65505259 0.11553608 1
C C2 1 -0.05641528 0.33769910 0.41270714 1
C C3 1 0.90565316 0.85650785 0.19078382 1
C C4 1 0.46097801 1.07654202 0.98461509 1
C C5 1 0.54529090 0.53629067 0.48795772 1
| -154.308789 |
2,931 | C-113039-2678-10 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47609000
_cell_length_b 4.18443000
_cell_length_c 4.79269000
_cell_angle_alpha 115.85822000
_cell_angle_beta 89.98828000
_cell_angle_gamma 90.02420000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 44.68530526
_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 0.64247334 0.21656346 0.38569235 1
C C1 1 0.64259830 0.84695826 0.38542806 1
C C2 1 0.14266315 0.09059476 0.87364097 1
C C3 1 0.64258795 0.88302051 0.71921647 1
C C4 1 0.14249422 0.63912712 0.23029478 1
C C5 1 0.64284632 0.51362477 0.71897954 1
C C6 1 0.14245257 0.26915615 0.23047403 1
C C7 1 0.14283305 0.46044788 0.87343151 1
| -154.408276 |
3,697 | C-73617-587-37 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.54514000
_cell_length_b 4.42632000
_cell_length_c 7.13185000
_cell_angle_alpha 103.13613000
_cell_angle_beta 112.23144000
_cell_angle_gamma 95.57774000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 70.91477318
_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 0.08054893 0.55393038 0.10956085 1
C C1 1 0.36037168 -0.10727661 0.19705705 1
C C2 1 -0.19949885 0.42580663 0.41902069 1
C C3 1 0.38484638 0.06942532 0.07333327 1
C C4 1 1.09485209 0.97928499 0.84626623 1
C C5 1 0.77126970 0.45865967 0.86994955 1
C C6 1 0.61620468 0.40594447 0.18229752 1
C C7 1 0.78420489 0.64949962 0.75288824 1
C C8 1 0.54638748 0.11613953 0.76804106 1
C C9 1 0.41980519 0.60487423 0.52448108 1
C C10 1 0.34134362 0.97524617 0.53080675 1
C C11 1 0.72283289 0.06565231 0.42532499 1
| -154.07896 |
4,430 | C-170368-1522-35 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.52117000
_cell_length_b 5.15717000
_cell_length_c 6.78231000
_cell_angle_alpha 43.74622000
_cell_angle_beta 72.16210000
_cell_angle_gamma 81.94619000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 57.60181965
_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 0.61838783 0.63793792 0.70427958 1
C C1 1 0.87564050 -0.14334458 0.90291057 1
C C2 1 0.37662246 0.09158558 0.81867187 1
C C3 1 0.17413154 0.06932007 0.21532702 1
C C4 1 0.37381397 0.24434296 0.94123847 1
C C5 1 0.67353061 0.45743378 0.25322476 1
C C6 1 0.06912647 0.83342173 0.67798550 1
C C7 1 0.17230879 0.22239929 0.33730588 1
C C8 1 0.92962226 0.67610011 0.45275531 1
C C9 1 0.47941748 0.48088464 0.47855734 1
| -154.129652 |
4,707 | C-53848-9695-40 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47819000
_cell_length_b 2.47787000
_cell_length_c 6.31095000
_cell_angle_alpha 90.01626000
_cell_angle_beta 101.33374000
_cell_angle_gamma 59.95991000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 32.67308428
_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 0.83018611 0.39237971 0.01514121 1
C C1 1 0.55251119 0.03210168 0.09925303 1
C C2 1 0.66488193 0.47537621 0.76400733 1
C C3 1 0.72074731 0.95016559 0.35017738 1
C C4 1 0.11030781 0.25540094 0.43316583 1
C C5 1 0.27612965 0.17069157 0.68039772 1
| -154.526491 |
340 | C-72714-6010-36 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.11818000
_cell_length_b 4.08118000
_cell_length_c 6.65895000
_cell_angle_alpha 68.69849000
_cell_angle_beta 72.15489000
_cell_angle_gamma 69.97405000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 72.55606423
_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 0.38839191 0.66447092 0.76822408 1
C C1 1 0.65500282 0.59644917 0.56824051 1
C C2 1 0.78841470 0.06435447 -0.03158641 1
C C3 1 0.85466287 0.79628292 0.16829197 1
C C4 1 0.45397165 0.39609278 0.96802433 1
C C5 1 0.05445189 -0.00371922 0.76804441 1
C C6 1 0.25496418 0.19645522 0.36787804 1
C C7 1 0.18848275 0.46442277 0.16847798 1
C C8 1 0.58912332 0.86473387 0.36822429 1
C C9 1 -0.01091850 0.26458850 0.56853271 1
| -154.471957 |
6,918 | C-40091-1213-41 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90844000
_cell_length_b 3.06118000
_cell_length_c 4.75897000
_cell_angle_alpha 119.61407000
_cell_angle_beta 122.98131000
_cell_angle_gamma 72.92857000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 41.50005111
_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 0.21998752 -0.03896216 0.15316340 1
C C1 1 0.55332085 0.29437118 0.81983007 1
C C2 1 0.21754248 0.29117932 0.48599940 1
C C3 1 0.55087581 0.62451266 0.15266607 1
C C4 1 0.88420915 0.95784599 0.81933273 1
C C5 1 0.88665419 0.62770451 0.48649673 1
| -154.393076 |
433 | C-170886-315-50 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46033000
_cell_length_b 6.16095000
_cell_length_c 6.58628000
_cell_angle_alpha 70.02473000
_cell_angle_beta 75.97477000
_cell_angle_gamma 88.89099000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 90.81092316
_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 0.67723591 0.29847799 1.03673598 1
C C1 1 0.02118240 0.62796591 0.09711152 1
C C2 1 0.09167391 -0.15023428 0.89491203 1
C C3 1 0.56727845 -0.01580510 0.92085690 1
C C4 1 0.51978863 0.46713046 0.14003645 1
C C5 1 0.16726175 0.59055425 0.65485289 1
C C6 1 0.01897395 0.35051149 0.80437708 1
C C7 1 0.49736884 0.04942328 0.13913678 1
C C8 1 1.31490818 0.58379860 0.43118576 1
C C9 1 0.76472281 0.21758569 0.50710890 1
C C10 1 -0.10626016 0.69836115 0.30454263 1
C C11 1 0.33457938 0.35295604 0.39749484 1
C C12 1 0.77261925 -0.03664861 0.51844865 1
C C13 1 0.20102726 0.83290525 0.65508540 1
C C14 1 0.59874639 0.22210632 0.74658426 1
C C15 1 0.91554005 0.94746025 0.27941123 1
| -154.18042 |
2,846 | C-104330-9065-48 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48446000
_cell_length_b 3.68091000
_cell_length_c 13.90262000
_cell_angle_alpha 77.63634000
_cell_angle_beta 76.65582000
_cell_angle_gamma 70.15308000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C18
_cell_volume 115.07270625
_cell_formula_units_Z 18
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.94610550 0.62885577 0.95996063 1
C C1 1 0.73785470 0.47882026 0.18177411 1
C C2 1 0.30776536 1.13822521 0.86891073 1
C C3 1 0.45192142 0.64082070 0.56437215 1
C C4 1 0.46891445 0.10663265 0.36986906 1
C C5 1 0.47129828 0.28797814 0.27135292 1
C C6 1 0.74806242 0.36121776 0.82916278 1
C C7 1 0.13499319 0.19377125 -0.01820370 1
C C8 1 0.63781339 0.20506078 0.58916959 1
C C9 1 0.49608562 0.70192870 0.89240405 1
C C10 1 0.08875321 0.13223289 0.65612075 1
C C11 1 0.27876047 0.69650371 0.67821730 1
C C12 1 0.89057393 0.86440420 0.52497688 1
C C13 1 0.95229724 1.01709391 0.41792822 1
C C14 1 0.83763928 0.47453725 0.71826062 1
C C15 1 0.59798801 0.87520614 0.13337774 1
C C16 1 -0.30380313 0.96704171 0.02296736 1
C C17 1 0.36250795 0.21650235 0.18145612 1
| -154.070638 |
2,942 | C-13897-9657-48 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48984000
_cell_length_b 5.94749000
_cell_length_c 3.93689000
_cell_angle_alpha 97.63589000
_cell_angle_beta 89.99869000
_cell_angle_gamma 102.10023000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 56.47460582
_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 0.54897468 0.06422946 0.72249034 1
C C1 1 1.14294835 0.25402308 0.25941804 1
C C2 1 0.64878882 0.26589351 0.49777104 1
C C3 1 0.45210436 0.86450328 0.42067675 1
C C4 1 0.81146639 0.58566805 1.02368302 1
C C5 1 0.26651237 0.49456763 0.16769346 1
C C6 1 0.33128374 0.62405050 0.51348835 1
C C7 1 1.04441783 1.05445782 0.95710127 1
C C8 1 0.94637684 0.85270704 0.18108068 1
C C9 1 0.78559842 0.53300984 0.65719434 1
| -154.335145 |
2,095 | C-22120-3702-12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46744000
_cell_length_b 6.49097000
_cell_length_c 7.31566000
_cell_angle_alpha 78.72136000
_cell_angle_beta 82.98759000
_cell_angle_gamma 96.76378000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C20
_cell_volume 112.83169189
_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 0.18374497 0.51828135 0.97038816 1
C C1 1 0.90449268 0.85003602 0.98286605 1
C C2 1 -0.04643824 0.17474495 0.19219670 1
C C3 1 0.60786414 0.09664143 0.73239357 1
C C4 1 1.17729012 0.37123655 0.83613812 1
C C5 1 0.38993067 0.88426258 0.09029834 1
C C6 1 0.78715750 0.20401830 0.52337598 1
C C7 1 0.44871135 0.49315959 0.28368464 1
C C8 1 0.38059231 0.73824593 0.27646796 1
C C9 1 0.30758493 0.48540757 0.63062933 1
C C10 1 0.99975446 0.41872941 0.18241238 1
C C11 1 -0.24133061 0.64704734 0.92057288 1
C C12 1 0.87585567 0.76217046 0.71555379 1
C C13 1 1.34136088 0.35421544 0.48629737 1
C C14 1 0.61017208 0.23617205 0.87496504 1
C C15 1 -0.12568020 1.03421114 0.39540227 1
C C16 1 1.03088255 0.96583914 0.77756434 1
C C17 1 0.37777461 0.71816268 0.61020877 1
C C18 1 0.47175024 0.11890731 0.08925590 1
C C19 1 0.38051448 0.86866017 0.42149661 1
| -154.13818 |
8,852 | C-28242-4049-34 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.12267000
_cell_length_b 3.33300000
_cell_length_c 4.82776000
_cell_angle_alpha 100.25263000
_cell_angle_beta 104.99786000
_cell_angle_gamma 111.11412000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.17715360
_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 0.36480902 0.49493201 0.31287539 1
C C1 1 1.02066869 0.14656089 0.61722661 1
C C2 1 0.57618754 0.70690684 0.11818286 1
C C3 1 0.63482447 0.76551603 0.61664003 1
C C4 1 0.42392735 0.55326135 0.81150879 1
C C5 1 0.97895593 0.11405008 0.31208152 1
| -154.126223 |
3,903 | C-148254-5891-43 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.55165000
_cell_length_b 5.24022000
_cell_length_c 4.26587000
_cell_angle_alpha 114.02347000
_cell_angle_beta 89.94619000
_cell_angle_gamma 77.45707000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 50.59952563
_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 -0.05050797 0.65907520 0.50809150 1
C C1 1 0.94926188 0.65907085 0.13579604 1
C C2 1 0.65449408 0.22233086 0.94212271 1
C C3 1 0.51360811 0.51275422 0.93153317 1
C C4 1 0.79230033 0.98113308 0.64386327 1
C C5 1 0.65447350 0.22237459 0.26507968 1
C C6 1 0.79235012 0.98112079 0.32202982 1
C C7 1 0.51377154 0.51273751 0.56593142 1
| -154.114904 |
2,196 | C-130505-1819-45 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.54915000
_cell_length_b 2.44096000
_cell_length_c 6.50863000
_cell_angle_alpha 89.80100000
_cell_angle_beta 78.40417000
_cell_angle_gamma 88.25972000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 39.65409100
_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 0.11716703 0.68427834 0.20019634 1
C C1 1 0.17096720 0.18250692 0.09215421 1
C C2 1 0.44865100 -0.31937278 0.53358766 1
C C3 1 0.00213507 0.68337853 0.42948969 1
C C4 1 0.28155298 0.18030893 0.87062236 1
C C5 1 0.33383022 0.67868275 0.76309294 1
| -154.078194 |
1,399 | C-41308-8899-3 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.44506000
_cell_length_b 4.59290000
_cell_length_c 7.14426000
_cell_angle_alpha 59.68998000
_cell_angle_beta 89.95008000
_cell_angle_gamma 74.51404000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 65.87825697
_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 0.24864688 1.02207022 0.29052242 1
C C1 1 -0.00885504 0.53763257 0.64019277 1
C C2 1 0.88312129 0.75432112 0.74447485 1
C C3 1 0.56002964 0.40151081 0.39283283 1
C C4 1 0.33202813 0.86051002 0.78491562 1
C C5 1 0.45204630 0.61747627 0.49738014 1
C C6 1 0.71275276 0.09747311 0.97100195 1
C C7 1 0.72961227 1.05967185 0.16655300 1
C C8 1 0.11262320 0.29466689 0.35290977 1
C C9 1 0.19557167 0.13340914 0.84733585 1
| -154.230908 |
4,153 | C-113039-2678-25 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.50576000
_cell_length_b 4.25040000
_cell_length_c 4.81100000
_cell_angle_alpha 63.74286000
_cell_angle_beta 89.97481000
_cell_angle_gamma 89.92641000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 45.95242139
_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 0.06323368 0.09236817 0.21572552 1
C C1 1 1.06311292 0.38564473 0.89566505 1
C C2 1 0.56387998 0.62672952 0.41236371 1
C C3 1 0.56320823 0.33344596 0.73217933 1
C C4 1 0.06320890 0.75173020 0.89568381 1
C C5 1 0.56331613 0.99380268 0.41233275 1
C C6 1 0.06375489 0.72508812 0.21576869 1
C C7 1 0.56312488 -0.03259118 -0.26783596 1
| -154.258968 |
4,061 | C-57225-6021-50 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.53959000
_cell_length_b 7.17345000
_cell_length_c 7.27143000
_cell_angle_alpha 85.37444000
_cell_angle_beta 97.76208000
_cell_angle_gamma 77.33387000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C22
_cell_volume 127.22461243
_cell_formula_units_Z 22
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.29217519 0.07963460 0.68425279 1
C C1 1 0.36648490 1.21884061 0.01671613 1
C C2 1 0.51170699 0.87318992 0.80277029 1
C C3 1 -0.02777695 0.48555521 0.74580453 1
C C4 1 0.53127931 0.40374951 0.64471357 1
C C5 1 0.83207574 0.53970806 0.10132971 1
C C6 1 0.52143541 0.14573094 0.20819612 1
C C7 1 0.74588443 0.94475989 0.45028700 1
C C8 1 1.03733263 0.20543895 0.30855851 1
C C9 1 0.45413573 0.47002345 0.42584055 1
C C10 1 1.37302453 0.68023230 0.42642560 1
C C11 1 0.97552453 0.40565408 0.95025985 1
C C12 1 0.20038998 1.05285995 0.48400560 1
C C13 1 0.87258024 0.70062613 0.72305102 1
C C14 1 0.24613609 0.67172987 0.07605476 1
C C15 1 0.87965313 0.74511473 0.52256705 1
C C16 1 0.73456008 0.18976699 0.72526976 1
C C17 1 0.82593731 0.21591568 0.92321210 1
C C18 1 0.94706441 0.41804243 0.31853546 1
C C19 1 0.23469029 0.80604309 0.22866368 1
C C20 1 0.67171087 0.92734885 0.24447724 1
C C21 1 0.09867737 0.79072087 0.88295469 1
| -154.123818 |
939 | C-136206-8828-47 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43144000
_cell_length_b 4.10887000
_cell_length_c 8.70611000
_cell_angle_alpha 82.68795000
_cell_angle_beta 73.74343000
_cell_angle_gamma 90.01832000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 82.76246351
_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 0.46216396 0.62825486 0.96654245 1
C C1 1 0.15126160 0.15910801 0.26925048 1
C C2 1 0.66410150 0.28012665 0.76043611 1
C C3 1 0.94553076 0.77844681 -0.01594231 1
C C4 1 0.73117544 0.13818982 0.18918595 1
C C5 1 0.98810637 0.21331334 0.43274662 1
C C6 1 0.48850121 0.28615618 0.93679555 1
C C7 1 0.40857342 0.23806894 0.51312370 1
C C8 1 0.24488643 0.27494324 0.67881226 1
C C9 1 0.91172971 1.12100625 0.01329179 1
| -154.296834 |
7,706 | C-141037-8469-4 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46953000
_cell_length_b 3.23835000
_cell_length_c 5.18423000
_cell_angle_alpha 90.15342000
_cell_angle_beta 89.99850000
_cell_angle_gamma 67.51569000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 38.30761409
_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 0.51676683 0.49812251 0.78654310 1
C C1 1 0.33456798 0.86012701 1.00620999 1
C C2 1 0.83497560 -0.14078621 0.15895831 1
C C3 1 1.15447392 0.22141031 0.78657497 1
C C4 1 0.33612457 0.85753531 0.56862782 1
C C5 1 0.83637320 0.85660397 0.41573671 1
| -154.258814 |
10,103 | C-107730-3141-13 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.56908000
_cell_length_b 5.26118000
_cell_length_c 4.71721000
_cell_angle_alpha 63.76233000
_cell_angle_beta 75.21261000
_cell_angle_gamma 70.42605000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 95.06151996
_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 0.37889532 0.25411167 0.36958488 1
C C1 1 0.89516244 0.68835999 0.68976787 1
C C2 1 0.87901443 0.22771860 0.40655250 1
C C3 1 0.66743495 0.70113180 -0.01436303 1
C C4 1 0.37743296 0.90725127 0.53398383 1
C C5 1 1.05336640 0.92202962 0.10608034 1
C C6 1 0.65514553 0.35068645 0.17479323 1
C C7 1 0.85889295 0.22577286 0.94685174 1
C C8 1 0.06302436 0.91889948 0.45393567 1
C C9 1 0.10142083 0.39858143 -0.13784103 1
C C10 1 0.09834779 0.40426408 0.20545929 1
C C11 1 0.68467360 0.66283822 0.51005648 1
C C12 1 0.38538141 0.24590375 0.70901262 1
C C13 1 0.87577450 0.69946758 0.18929507 1
C C14 1 0.36713505 0.91682993 0.87512297 1
C C15 1 0.69316219 1.32295976 0.66739658 1
| -154.193432 |
1,949 | C-145313-1627-9 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48786000
_cell_length_b 4.30618000
_cell_length_c 5.55845000
_cell_angle_alpha 121.07756000
_cell_angle_beta 102.94550000
_cell_angle_gamma 106.78960000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 43.47892155
_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 0.36165058 0.54340121 0.01597977 1
C C1 1 0.36149262 0.04347776 0.51582591 1
C C2 1 0.86102804 0.29320935 0.26574916 1
C C3 1 0.23556653 0.23072527 0.07821663 1
C C4 1 0.73625812 0.48092133 0.82836892 1
C C5 1 0.23562210 0.73060564 0.57814153 1
C C6 1 0.73597044 0.98073775 0.32831455 1
C C7 1 0.86109629 0.79335099 0.76570463 1
| -154.546931 |
7,748 | C-73623-520-51 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48902000
_cell_length_b 4.59950000
_cell_length_c 3.79197000
_cell_angle_alpha 57.18601000
_cell_angle_beta 70.44622000
_cell_angle_gamma 43.60766000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 45.15847533
_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 0.78485791 0.65710171 0.22430497 1
C C1 1 -0.01922623 0.93678455 0.38073391 1
C C2 1 0.41438989 0.15727577 0.90483003 1
C C3 1 0.63737988 0.64487660 0.65169373 1
C C4 1 0.95669756 0.32773128 0.04502672 1
C C5 1 0.29998021 0.61970078 0.77415708 1
C C6 1 0.15277470 0.60730329 0.20165549 1
C C7 1 0.52311377 0.10715602 0.52117887 1
| -154.225559 |
845 | C-189742-1338-42 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.49422000
_cell_length_b 4.45502000
_cell_length_c 7.48467000
_cell_angle_alpha 83.57581000
_cell_angle_beta 90.00986000
_cell_angle_gamma 89.99471000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C14
_cell_volume 82.64592218
_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 0.60090232 0.60277470 0.40071110 1
C C1 1 0.10074496 0.73246411 0.07772436 1
C C2 1 0.60127718 0.54950593 0.62788879 1
C C3 1 0.10060439 0.27536877 0.20167480 1
C C4 1 1.10078204 0.54841760 0.29468980 1
C C5 1 0.60116261 0.23092879 0.73624098 1
C C6 1 1.10127930 0.72717190 0.66050874 1
C C7 1 0.10057732 0.40606698 1.00687981 1
C C8 1 1.10097848 -0.01892933 0.50890865 1
C C9 1 0.60070067 0.26079640 0.93417947 1
C C10 1 0.60063976 0.92660529 0.06186966 1
C C11 1 0.60089972 -0.06191633 0.40843087 1
C C12 1 0.10122677 0.06919914 0.68806610 1
C C13 1 0.60063129 0.09527914 0.22767067 1
| -154.123205 |
1,425 | C-57124-393-60 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.68302000
_cell_length_b 5.46542000
_cell_length_c 4.64056000
_cell_angle_alpha 84.39544000
_cell_angle_beta 73.64628000
_cell_angle_gamma 76.89132000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 87.23896605
_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 0.68112037 0.52659302 -0.01078477 1
C C1 1 0.30058274 0.31067346 0.79672497 1
C C2 1 0.38385192 1.03643878 0.87755244 1
C C3 1 0.24965746 0.06721099 0.42998688 1
C C4 1 0.61880037 0.65832657 0.48224563 1
C C5 1 0.02148152 0.45732824 0.04067819 1
C C6 1 1.05846330 0.54267424 0.32169969 1
C C7 1 0.44563719 -0.09010447 0.60723652 1
C C8 1 0.39998413 0.66946557 0.23624837 1
C C9 1 0.08170999 0.31968607 0.55112647 1
C C10 1 0.30683498 -0.05629093 0.15961413 1
C C11 1 0.64357514 0.43529096 0.71068259 1
| -154.078945 |
4,625 | C-172919-5077-29 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.82532000
_cell_length_b 4.95782000
_cell_length_c 5.01025000
_cell_angle_alpha 101.33126000
_cell_angle_beta 65.90745000
_cell_angle_gamma 80.10511000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C14
_cell_volume 102.94504124
_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 1.17792623 0.36438182 0.34405170 1
C C1 1 0.39822255 0.64432604 0.07063119 1
C C2 1 0.75914790 0.10606431 0.60917298 1
C C3 1 0.20571650 0.90885102 0.80796933 1
C C4 1 0.61398845 0.53932643 0.17378935 1
C C5 1 0.44324603 0.82330774 0.88902619 1
C C6 1 0.47525509 0.36238292 0.34661172 1
C C7 1 0.25033830 0.08903910 0.62690548 1
C C8 1 -0.06519876 0.81491747 0.89947592 1
C C9 1 0.52025808 0.18933764 0.52550188 1
C C10 1 0.12925980 0.54263268 0.17097378 1
C C11 1 -0.11014060 0.62660868 1.08819656 1
C C12 1 1.03535511 0.19227359 0.52226465 1
C C13 1 0.71507834 0.91683448 0.79660528 1
| -154.291868 |
3,969 | C-102860-4456-41 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.41153000
_cell_length_b 5.68116000
_cell_length_c 5.97156000
_cell_angle_alpha 74.45465000
_cell_angle_beta 64.26737000
_cell_angle_gamma 84.37504000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 100.42338062
_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 -0.24425211 0.50216347 0.37227644 1
C C1 1 0.40722743 0.35679543 0.95997416 1
C C2 1 0.94435626 0.43808795 0.11029900 1
C C3 1 0.39560835 0.89501242 0.50017890 1
C C4 1 0.36042428 0.32127749 0.54627167 1
C C5 1 0.62502078 -0.15360371 1.04985741 1
C C6 1 0.91419406 0.04758017 1.01254358 1
C C7 1 0.44167398 0.72114236 0.34562400 1
C C8 1 0.31830719 0.20540664 0.80721664 1
C C9 1 0.90166191 0.65766113 0.91659088 1
C C10 1 0.35328112 0.94543529 -0.08266349 1
C C11 1 0.34657125 0.77766064 0.75940975 1
C C12 1 0.64453606 0.23577138 0.13456079 1
C C13 1 0.69248888 0.58231471 0.76862189 1
C C14 1 0.02774901 0.53343643 0.50785587 1
C C15 1 0.39949946 0.13555710 0.40994771 1
| -154.115594 |
5,546 | C-34619-2266-3 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.78537000
_cell_length_b 3.31899000
_cell_length_c 4.39204000
_cell_angle_alpha 59.14543000
_cell_angle_beta 83.79433000
_cell_angle_gamma 84.07174000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 47.01871623
_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 0.52341138 -0.01460461 0.36457057 1
C C1 1 0.06852553 0.49297194 0.57912299 1
C C2 1 0.18889606 0.33234794 0.31467158 1
C C3 1 0.24331520 0.73546527 0.96348374 1
C C4 1 0.53186076 0.03821943 -0.01822136 1
C C5 1 0.37705276 0.54469498 -0.27527275 1
C C6 1 0.88576600 0.97599811 0.47076491 1
C C7 1 0.89663770 0.02909874 0.80309773 1
| -154.080658 |
2,122 | C-13677-4233-32 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.50345000
_cell_length_b 4.84759000
_cell_length_c 6.90586000
_cell_angle_alpha 68.47963000
_cell_angle_beta 73.73388000
_cell_angle_gamma 61.90871000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 68.18947589
_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 0.82446976 0.43447210 0.09548618 1
C C1 1 0.87278241 -0.05499827 0.09106193 1
C C2 1 0.80903209 0.47275250 -0.12703743 1
C C3 1 -0.05077226 0.14033835 0.85336161 1
C C4 1 0.73671248 0.73857859 0.71916682 1
C C5 1 0.36373269 0.13691671 0.41521249 1
C C6 1 0.71140325 0.77230177 0.49718941 1
C C7 1 0.40179372 0.63203322 0.42156260 1
C C8 1 0.50309349 0.73988406 0.16784455 1
C C9 1 0.45869340 0.23436370 0.18141067 1
C C10 1 0.66404841 0.26174328 0.50162439 1
C C11 1 0.59775137 0.07253819 0.73724918 1
| -154.197565 |
8,082 | C-76014-6220-34 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47369000
_cell_length_b 4.28184000
_cell_length_c 4.11804000
_cell_angle_alpha 90.01705000
_cell_angle_beta 90.02516000
_cell_angle_gamma 89.99487000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 43.61804601
_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 -0.04529953 0.10021018 0.69678476 1
C C1 1 0.45478076 0.26674926 0.19678245 1
C C2 1 0.95497407 0.76675379 0.19676568 1
C C3 1 0.45469709 0.26690185 0.82271162 1
C C4 1 0.95487971 0.10009774 0.32271379 1
C C5 1 0.45501826 0.60009202 0.32269495 1
C C6 1 -0.04494877 0.76690528 0.82268641 1
C C7 1 0.45499741 0.60020178 0.69677023 1
| -154.527216 |
3,409 | C-34653-3008-58 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48763000
_cell_length_b 4.06072000
_cell_length_c 5.29488000
_cell_angle_alpha 58.52558000
_cell_angle_beta 89.99772000
_cell_angle_gamma 89.99127000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 45.61729105
_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 0.79205352 0.67334601 0.71161434 1
C C1 1 0.79177949 0.91539138 0.12882379 1
C C2 1 1.29204390 0.32975939 0.48124183 1
C C3 1 0.29177165 0.82826848 0.01477329 1
C C4 1 0.29199613 0.90382143 0.70689141 1
C C5 1 0.29214084 0.40471838 0.17306850 1
C C6 1 0.79195497 0.56074770 0.47598938 1
C C7 1 0.79214710 0.31838133 0.05837296 1
| -154.368921 |
1,418 | C-134195-9130-13 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42843000
_cell_length_b 4.15522000
_cell_length_c 6.27776000
_cell_angle_alpha 75.83721000
_cell_angle_beta 78.89315000
_cell_angle_gamma 89.97592000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 60.19815615
_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 0.05499716 0.78496271 0.67792300 1
C C1 1 0.60846097 0.75104620 0.57456910 1
C C2 1 0.75655145 0.41823804 0.28800316 1
C C3 1 -0.04700202 0.88445552 0.88234572 1
C C4 1 0.28583467 -0.06355715 0.22218108 1
C C5 1 0.72999497 0.75067566 0.33307513 1
C C6 1 0.40129037 0.92606287 -0.01684392 1
C C7 1 1.27146544 0.27271756 0.26099042 1
| -154.269758 |
3,827 | C-130512-5016-37 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43144000
_cell_length_b 3.94924000
_cell_length_c 6.41971000
_cell_angle_alpha 46.23916000
_cell_angle_beta 79.12037000
_cell_angle_gamma 89.90922000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 42.99245604
_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 0.44592873 0.43953530 0.38275693 1
C C1 1 0.11256987 0.43904747 0.04974745 1
C C2 1 0.00058612 0.43602934 0.27302411 1
C C3 1 0.33383218 0.43600943 0.60627014 1
C C4 1 0.77902914 0.43827018 0.71644557 1
C C5 1 0.66716256 0.43487988 -0.06002159 1
| -154.453615 |
540 | C-13913-1160-29 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43042000
_cell_length_b 4.01369000
_cell_length_c 5.47890000
_cell_angle_alpha 96.36131000
_cell_angle_beta 100.69913000
_cell_angle_gamma 56.00913000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.54186354
_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 0.52154059 0.23602997 0.17283033 1
C C1 1 1.18818524 -0.09738576 0.83954046 1
C C2 1 0.07441524 0.12711653 0.06093338 1
C C3 1 -0.14646351 0.56987549 0.50591982 1
C C4 1 0.40597589 0.46156365 0.39396331 1
C C5 1 0.74070785 0.79345193 0.72764390 1
| -154.457538 |
8,338 | C-176659-6916-48 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45891000
_cell_length_b 6.46428000
_cell_length_c 5.83640000
_cell_angle_alpha 86.18236000
_cell_angle_beta 102.17584000
_cell_angle_gamma 100.96740000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C14
_cell_volume 88.99308134
_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 0.51181771 0.70907873 0.00891473 1
C C1 1 0.88366579 0.15672457 0.31194943 1
C C2 1 0.61087005 0.48333591 0.43184658 1
C C3 1 0.29028974 0.32207130 0.95308944 1
C C4 1 0.24136459 0.81998238 0.36426906 1
C C5 1 0.53914685 0.11104297 0.66484514 1
C C6 1 1.08728114 0.76258043 0.10801551 1
C C7 1 0.11626906 0.16479559 0.76391185 1
C C8 1 0.77724732 0.57331338 0.67409884 1
C C9 1 0.37967967 0.05287951 0.40833820 1
C C10 1 0.01888690 0.38969337 0.34178592 1
C C11 1 0.73755793 0.71603513 0.46004396 1
C C12 1 -0.14707648 0.30090382 0.09883727 1
C C13 1 0.33920775 0.55213031 0.81921346 1
| -154.204581 |
7,494 | C-126143-7642-27 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45108000
_cell_length_b 4.91620000
_cell_length_c 4.85970000
_cell_angle_alpha 90.00016000
_cell_angle_beta 90.01410000
_cell_angle_gamma 90.06436000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 58.55934383
_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 0.49479251 0.80560079 0.41985453 1
C C1 1 -0.00694051 0.43647479 0.67387994 1
C C2 1 -0.00749874 0.60519182 0.91993749 1
C C3 1 0.99534402 0.14602965 0.74849054 1
C C4 1 0.99343163 0.43652927 0.16604473 1
C C5 1 0.99377808 0.60165184 0.41997438 1
C C6 1 0.49545034 0.97467883 0.15781158 1
C C7 1 0.49493348 0.97471348 0.68152295 1
C C8 1 -0.00409634 0.14607590 0.09138390 1
C C9 1 0.49341674 0.78251822 0.91985386 1
| -154.171578 |
9,934 | C-28264-8801-30 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47756000
_cell_length_b 2.47784000
_cell_length_c 6.31071000
_cell_angle_alpha 78.67925000
_cell_angle_beta 78.67352000
_cell_angle_gamma 59.98677000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 32.67310879
_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 0.51397567 0.55106157 1.04821377 1
C C1 1 0.73531619 0.77636689 0.37902884 1
C C2 1 0.04149120 1.08146137 0.46197546 1
C C3 1 0.95997902 0.99570706 0.71290422 1
C C4 1 0.81847109 0.85789701 0.13180654 1
C C5 1 0.59895943 0.63374661 0.79706358 1
| -154.526753 |
6,969 | C-126153-9712-50 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.99080000
_cell_length_b 4.81856000
_cell_length_c 3.64214000
_cell_angle_alpha 67.75114000
_cell_angle_beta 70.49928000
_cell_angle_gamma 70.49289000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 44.47920879
_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 0.63088594 0.31998191 0.69816490 1
C C1 1 0.62839970 0.12839674 0.48395629 1
C C2 1 0.63192264 0.31911478 0.07917145 1
C C3 1 0.62560846 0.62803120 0.42611856 1
C C4 1 0.62801391 0.81956118 0.64044667 1
C C5 1 0.62395285 0.62884471 0.04543753 1
| -154.145788 |
1,226 | C-57113-4466-35 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72766000
_cell_length_b 4.53645000
_cell_length_c 4.38272000
_cell_angle_alpha 58.39072000
_cell_angle_beta 77.77449000
_cell_angle_gamma 103.70664000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 71.07117250
_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 0.70922431 0.97572293 0.15595179 1
C C1 1 0.48200327 0.11084460 0.25380750 1
C C2 1 0.25748037 0.71829531 0.06989604 1
C C3 1 0.25334058 1.07156077 0.07166854 1
C C4 1 0.93734870 0.67778017 0.71115911 1
C C5 1 0.25376545 -0.07795313 0.66468624 1
C C6 1 -0.06324508 0.36360069 0.33821682 1
C C7 1 0.93669661 0.31283908 0.71442272 1
C C8 1 0.70920800 0.47331406 0.12442204 1
C C9 1 0.25768714 0.27895051 0.66239286 1
C C10 1 0.93737103 -0.00015794 0.34124234 1
C C11 1 0.50543690 0.62254686 0.24217660 1
| -154.134128 |
908 | C-130518-7047-10 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43060000
_cell_length_b 3.13336000
_cell_length_c 6.70447000
_cell_angle_alpha 92.04963000
_cell_angle_beta 120.75300000
_cell_angle_gamma 94.50164000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.57330231
_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 0.97914597 0.06129222 0.41541149 1
C C1 1 0.64471976 0.17223999 0.52645491 1
C C2 1 -0.02091299 0.72986484 0.08124452 1
C C3 1 -0.02164757 0.39734163 0.74774849 1
C C4 1 0.64591388 0.83862450 0.19341484 1
C C5 1 0.64492195 0.50747152 0.85911166 1
| -154.458473 |
3,545 | C-40089-3949-7 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47795000
_cell_length_b 2.47753000
_cell_length_c 6.31092000
_cell_angle_alpha 101.28454000
_cell_angle_beta 90.01355000
_cell_angle_gamma 120.00125000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 32.68401350
_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 0.57610398 0.42817997 0.35021114 1
C C1 1 0.80089382 0.87272217 1.01886590 1
C C2 1 0.66059631 0.59455707 0.60117208 1
C C3 1 0.10683506 0.48383881 0.93553865 1
C C4 1 0.88181954 0.03865711 0.26651159 1
C C5 1 1.02223420 0.31645046 0.68470653 1
| -154.527436 |
3,684 | C-34639-131-22 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46367000
_cell_length_b 4.39145000
_cell_length_c 8.39927000
_cell_angle_alpha 103.99815000
_cell_angle_beta 103.57172000
_cell_angle_gamma 95.59126000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 84.55865655
_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 0.52521594 0.30331437 0.59078371 1
C C1 1 0.85705313 0.72082731 0.14327534 1
C C2 1 0.43383391 0.01566219 0.65654097 1
C C3 1 0.01943255 0.02533161 0.76025055 1
C C4 1 0.16923857 0.93247995 0.92355162 1
C C5 1 -0.29549902 0.46028264 -0.02699545 1
C C6 1 1.04523347 0.43244302 0.56178282 1
C C7 1 0.70489918 0.80083388 0.97431549 1
C C8 1 0.15347837 0.27701870 0.92736828 1
C C9 1 0.55662210 0.72809861 0.39893374 1
C C10 1 0.13359516 0.72156874 0.49746702 1
C C11 1 0.43571924 0.73919828 0.23792281 1
| -154.100578 |
2,027 | C-92109-5617-8 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.04797000
_cell_length_b 2.42930000
_cell_length_c 7.23096000
_cell_angle_alpha 107.41544000
_cell_angle_beta 123.17017000
_cell_angle_gamma 80.96610000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 42.76066536
_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 0.66249193 0.58010740 0.94837567 1
C C1 1 0.55174638 0.80257850 0.39286974 1
C C2 1 0.21880310 0.46903592 0.72609047 1
C C3 1 0.32883855 1.24693604 0.28180089 1
C C4 1 0.88514973 0.13586455 0.05951570 1
C C5 1 -0.00410472 0.91339346 0.61502163 1
| -154.432675 |
3,725 | C-90841-9811-26 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43087000
_cell_length_b 4.13462000
_cell_length_c 6.49498000
_cell_angle_alpha 108.81388000
_cell_angle_beta 110.57158000
_cell_angle_gamma 87.85085000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 57.63916209
_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 -0.21959890 0.53724534 0.47546226 1
C C1 1 0.94845938 0.37235506 0.64273525 1
C C2 1 0.28039268 0.03726329 -0.02453490 1
C C3 1 0.69841353 0.12226265 0.89267486 1
C C4 1 0.53035657 0.28716188 0.72540739 1
C C5 1 0.03034684 0.78717087 0.22540472 1
C C6 1 0.44844965 -0.12763594 0.14273257 1
C C7 1 0.19840512 0.62228060 0.39267771 1
| -154.459566 |
6,864 | C-148219-4273-26 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48759000
_cell_length_b 4.30435000
_cell_length_c 9.62577000
_cell_angle_alpha 121.45947000
_cell_angle_beta 97.43251000
_cell_angle_gamma 90.00320000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 86.90030325
_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 0.08096106 0.28038500 0.18591930 1
C C1 1 0.48436113 0.56151488 0.99837566 1
C C2 1 0.45344702 0.15518708 0.93590061 1
C C3 1 0.95359008 0.65523369 0.93594406 1
C C4 1 0.86015522 0.43606914 0.74831928 1
C C5 1 0.82820971 0.02973454 0.68583663 1
C C6 1 0.36025449 0.93604272 0.74830491 1
C C7 1 0.20386253 0.90454749 0.43589403 1
C C8 1 0.32795080 0.52970189 0.68580023 1
C C9 1 0.23343289 0.31064530 0.49819620 1
C C10 1 0.73394203 0.81070635 0.49826313 1
C C11 1 0.58156619 0.78039391 0.18597722 1
C C12 1 1.11339828 0.68656787 0.24842696 1
C C13 1 0.98407531 0.06152510 -0.00166191 1
C C14 1 0.61280520 0.18650738 0.24834279 1
C C15 1 0.70333947 0.40449217 0.43581471 1
| -154.543989 |
2,246 | C-90811-1769-4 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.44625000
_cell_length_b 6.28767000
_cell_length_c 6.02257000
_cell_angle_alpha 119.33839000
_cell_angle_beta 78.26278000
_cell_angle_gamma 101.24442000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 78.57011680
_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 0.81897590 -0.05922716 0.97555851 1
C C1 1 0.70095616 0.73085766 0.00453459 1
C C2 1 0.90878117 0.48919480 0.35287966 1
C C3 1 0.20166389 0.26197718 0.54492052 1
C C4 1 0.53269112 0.89587041 0.51765102 1
C C5 1 0.32853118 0.40424575 0.42840976 1
C C6 1 0.01974981 0.40741121 0.05192501 1
C C7 1 0.51152000 0.26098803 -0.07837562 1
C C8 1 0.62143851 0.17712588 0.62064066 1
C C9 1 0.99876711 0.77061017 0.45713779 1
C C10 1 0.14097699 0.63501036 0.02902802 1
C C11 1 0.37989286 0.03513180 0.94835317 1
| -154.21817 |
9,939 | C-28264-8801-7 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45423000
_cell_length_b 5.35892000
_cell_length_c 4.59213000
_cell_angle_alpha 95.52122000
_cell_angle_beta 105.48287000
_cell_angle_gamma 90.01938000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 57.91269871
_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 0.32943620 0.10488243 0.79843534 1
C C1 1 0.78519779 0.25552210 0.70740375 1
C C2 1 0.58044928 0.53521135 0.30049779 1
C C3 1 0.21711668 0.86863020 0.57774059 1
C C4 1 0.04392740 0.90314028 0.22748917 1
C C5 1 0.72606955 0.70260555 0.59605320 1
C C6 1 0.50148812 1.04969210 0.14213513 1
C C7 1 0.61651307 0.27576431 0.36823207 1
C C8 1 -0.00146859 0.61980544 0.13540095 1
C C9 1 0.84319830 0.52651915 0.82291372 1
| -154.205363 |
2,713 | C-13939-9611-16 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.45238000
_cell_length_b 3.40225000
_cell_length_c 5.34083000
_cell_angle_alpha 97.93246000
_cell_angle_beta 82.72709000
_cell_angle_gamma 87.85320000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 61.53607817
_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 0.20137680 1.02925363 0.97824961 1
C C1 1 0.51719771 0.25469029 0.11888524 1
C C2 1 0.98563597 0.74170374 0.13996390 1
C C3 1 1.23999448 0.79460597 0.72232419 1
C C4 1 0.87526395 0.38671091 0.96875899 1
C C5 1 -0.01905343 0.49930635 0.71344306 1
C C6 1 0.34589805 -0.09385781 0.46663631 1
C C7 1 0.01996022 0.26283632 0.45767075 1
C C8 1 0.70427408 1.03649687 0.31675766 1
C C9 1 0.23554739 0.55050663 0.29483300 1
| -154.115478 |
2,556 | C-148252-2749-54 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.80823000
_cell_length_b 4.20521000
_cell_length_c 3.59724000
_cell_angle_alpha 90.14464000
_cell_angle_beta 131.92092000
_cell_angle_gamma 90.06061000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 54.11908242
_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 0.11478403 0.40935778 0.27171350 1
C C1 1 0.26712357 0.57108867 0.07567167 1
C C2 1 1.26626963 0.88734469 1.07390354 1
C C3 1 0.11427565 0.04966322 0.27024526 1
C C4 1 0.76716821 0.57114489 0.07552004 1
C C5 1 0.41921822 0.40878188 0.87958699 1
C C6 1 0.76626668 0.88729318 0.07391099 1
C C7 1 0.41870950 1.04908238 0.87814281 1
| -154.068729 |
6,612 | C-176675-1406-14 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.49093000
_cell_length_b 3.59225000
_cell_length_c 4.35367000
_cell_angle_alpha 95.68322000
_cell_angle_beta 73.37753000
_cell_angle_gamma 110.25745000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.01991378
_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 -0.02122103 0.19881838 0.63263773 1
C C1 1 0.87395485 0.56961506 0.21432446 1
C C2 1 0.35016762 0.93957232 0.63238717 1
C C3 1 1.16105586 0.93907160 0.00852118 1
C C4 1 0.26840378 0.56995815 0.42658071 1
C C5 1 0.79077422 0.19860310 1.00868496 1
| -154.196899 |
8,550 | C-113062-5806-14 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.49146000
_cell_length_b 3.47492000
_cell_length_c 4.85667000
_cell_angle_alpha 65.82975000
_cell_angle_beta 65.96513000
_cell_angle_gamma 74.73355000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 48.76646579
_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 0.67840653 0.70600646 0.39461315 1
C C1 1 0.75983198 0.46982767 0.18031003 1
C C2 1 0.33916054 0.04405844 0.89476297 1
C C3 1 0.59924302 0.62295205 0.94443195 1
C C4 1 0.10278422 0.12667894 0.68051770 1
C C5 1 0.25741435 0.96707563 0.44389999 1
C C6 1 0.68260136 0.38641233 0.72985999 1
C C7 1 0.02157239 1.04821027 0.22968922 1
| -154.104953 |
Subsets and Splits