Unnamed: 0
int64 2
10.1k
| material_id
stringlengths 12
16
| cif
stringlengths 939
1.86k
| energy_per_atom
float64 -154.56
-154.07
|
|---|---|---|---|
7,634 | C-148219-4273-14 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.32303000
_cell_length_b 4.41661000
_cell_length_c 4.33850000
_cell_angle_alpha 90.05432000
_cell_angle_beta 89.52011000
_cell_angle_gamma 131.69986000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 47.53904960
_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 0.51370831 0.27288481 0.09666681 1
C C1 1 0.46946275 0.89802525 0.44576730 1
C C2 1 0.51377306 0.92021696 1.09647830 1
C C3 1 0.01499145 0.52447224 0.61275862 1
C C4 1 0.96812564 0.64637886 0.92963654 1
C C5 1 0.46954203 0.25033608 0.44584927 1
C C6 1 0.96817053 1.00101220 0.92969231 1
C C7 1 0.01518233 0.16943330 0.61286724 1
| -154.188021 |
7,679 | C-57120-3338-52 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.60230000
_cell_length_b 3.59269000
_cell_length_c 4.20580000
_cell_angle_alpha 89.95082000
_cell_angle_beta 89.96651000
_cell_angle_gamma 84.22528000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 54.15498708
_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 0.43372334 0.61405401 0.86732425 1
C C1 1 0.08651850 0.76431980 0.38977987 1
C C2 1 0.58680189 0.26601692 0.70572974 1
C C3 1 0.43312896 0.61367493 0.22763373 1
C C4 1 0.74137397 0.91918305 0.86744937 1
C C5 1 1.08698531 0.76489846 0.70573271 1
C C6 1 0.74099951 0.91890637 0.22786101 1
C C7 1 0.58642410 0.26557287 0.38976481 1
| -154.079669 |
1,898 | C-152603-7618-25 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47106000
_cell_length_b 3.22680000
_cell_length_c 5.74469000
_cell_angle_alpha 80.07180000
_cell_angle_beta 115.46633000
_cell_angle_gamma 112.62932000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 38.17021906
_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 0.93840148 -0.15179454 0.77189272 1
C C1 1 0.62722632 0.48391823 0.14393901 1
C C2 1 -0.01218994 0.20707345 0.14342064 1
C C3 1 0.02641141 0.84296116 0.36264340 1
C C4 1 0.59055257 0.84830049 0.92431063 1
C C5 1 0.67954096 0.84331301 0.51556671 1
| -154.250896 |
450 | C-134169-158-49 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43651000
_cell_length_b 6.48201000
_cell_length_c 6.76324000
_cell_angle_alpha 78.50329000
_cell_angle_beta 122.80136000
_cell_angle_gamma 100.89294000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 87.55596850
_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 0.59266090 0.50490559 0.33013577 1
C C1 1 0.19900635 0.83547674 0.29098688 1
C C2 1 0.82981536 0.17619358 0.26570427 1
C C3 1 0.34065273 0.89283998 0.70086259 1
C C4 1 0.38017369 0.67894751 0.79894792 1
C C5 1 0.65211784 0.72736210 0.29589478 1
C C6 1 0.48768754 0.26673906 0.00878613 1
C C7 1 0.89637879 0.35386563 0.91928311 1
C C8 1 0.86363040 0.56850332 0.82483499 1
C C9 1 0.39390323 0.05768580 0.34789063 1
C C10 1 0.74301739 -0.02268560 0.60801406 1
C C11 1 0.04114147 0.39599459 0.33247497 1
| -154.169083 |
8,557 | C-145300-1207-13 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48757000
_cell_length_b 5.84596000
_cell_length_c 4.76130000
_cell_angle_alpha 51.29212000
_cell_angle_beta 58.48017000
_cell_angle_gamma 64.81852000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 45.55089135
_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 0.70370077 0.66040700 0.71173555 1
C C1 1 0.39592007 0.19841894 -0.01925866 1
C C2 1 0.35465229 0.89534264 0.82510603 1
C C3 1 0.42880677 0.66530159 0.48160487 1
C C4 1 0.69535081 0.31299341 0.06727058 1
C C5 1 0.36208699 0.24283849 0.46993761 1
C C6 1 0.62911480 0.89031054 0.05541167 1
C C7 1 0.66056670 0.35731159 0.55687015 1
| -154.359894 |
2,448 | C-130507-2037-7 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.76671000
_cell_length_b 4.84241000
_cell_length_c 6.68727000
_cell_angle_alpha 108.60331000
_cell_angle_beta 116.51613000
_cell_angle_gamma 96.08232000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 72.64793570
_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 0.06378999 0.11875097 0.60412137 1
C C1 1 0.45465579 0.16497725 -0.00576425 1
C C2 1 0.81112555 0.99129368 0.34914804 1
C C3 1 0.69836216 0.19434093 0.23683267 1
C C4 1 0.45580482 0.46401473 -0.00532731 1
C C5 1 0.21332202 0.43423854 0.75218810 1
C C6 1 0.84791186 0.50989775 0.38533878 1
C C7 1 0.70029438 0.67710497 0.23730054 1
C C8 1 0.10096914 0.63740757 0.64028779 1
C C9 1 0.21114218 0.95152481 0.75203548 1
| -154.226028 |
3,773 | C-90809-799-40 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48824000
_cell_length_b 4.30453000
_cell_length_c 4.97322000
_cell_angle_alpha 73.17217000
_cell_angle_beta 120.05237000
_cell_angle_gamma 106.82145000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 43.45605413
_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 0.63059722 0.44390139 0.97904368 1
C C1 1 0.13054487 -0.05610820 0.72906060 1
C C2 1 0.50591979 0.06898767 0.54161831 1
C C3 1 0.63113472 0.44388443 0.47901626 1
C C4 1 1.13058378 0.94389403 0.22907594 1
C C5 1 0.50577150 0.06899260 0.04164478 1
C C6 1 0.00646533 0.56900904 0.29160314 1
C C7 1 0.00585958 0.56897533 0.79158829 1
| -154.544085 |
8,948 | C-102901-5226-39 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.41134000
_cell_length_b 3.60714000
_cell_length_c 7.13585000
_cell_angle_alpha 93.80966000
_cell_angle_beta 70.28098000
_cell_angle_gamma 70.02389000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 53.74215038
_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 0.38708950 0.28839172 0.06943722 1
C C1 1 0.55262767 0.06056649 0.52043376 1
C C2 1 0.88337811 0.64641034 0.39736333 1
C C3 1 0.52510677 0.36674434 0.39404976 1
C C4 1 1.06159612 0.70912534 0.18476379 1
C C5 1 0.87276984 0.12576424 0.16495524 1
C C6 1 0.28541931 0.15421875 0.74130425 1
C C7 1 0.65785060 0.19811579 0.84597054 1
| -154.067995 |
3,429 | C-92124-4005-32 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47249000
_cell_length_b 3.40819000
_cell_length_c 9.34349000
_cell_angle_alpha 66.18777000
_cell_angle_beta 74.61904000
_cell_angle_gamma 68.73295000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 66.47228649
_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 0.40041569 0.70420334 0.47979937 1
C C1 1 0.27303596 1.20294681 0.35855773 1
C C2 1 0.97471272 -0.35514340 0.93495937 1
C C3 1 0.36459005 0.36458365 0.18607636 1
C C4 1 0.68265221 0.63263920 0.73433658 1
C C5 1 0.43009505 0.89447078 0.85565074 1
C C6 1 -0.35518281 0.29877915 0.43780051 1
C C7 1 0.89954055 0.45125837 0.10694954 1
C C8 1 0.77326367 0.80184516 0.55901880 1
C C9 1 1.22814231 0.38190784 0.81321410 1
| -154.130784 |
1,723 | C-80160-4880-57 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48501000
_cell_length_b 4.78165000
_cell_length_c 4.67721000
_cell_angle_alpha 87.77238000
_cell_angle_beta 74.58862000
_cell_angle_gamma 58.66536000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 45.42945163
_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 0.21165566 0.96608378 0.39841856 1
C C1 1 0.35927581 0.43396027 0.16890711 1
C C2 1 0.83528555 0.67188857 0.74073362 1
C C3 1 0.46194158 0.50202457 0.82693291 1
C C4 1 0.93734966 0.74007221 0.39999568 1
C C5 1 0.42112969 0.02730039 0.85692852 1
C C6 1 -0.12568788 0.14627591 0.71295140 1
C C7 1 1.08356532 0.20826952 0.17174380 1
| -154.363914 |
1,504 | C-127279-4747-45 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.50304000
_cell_length_b 4.73711000
_cell_length_c 10.61055000
_cell_angle_alpha 78.08296000
_cell_angle_beta 79.60145000
_cell_angle_gamma 74.31320000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C20
_cell_volume 117.47229764
_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 0.78824903 0.16173962 0.28430323 1
C C1 1 0.85407530 0.01345602 0.98209429 1
C C2 1 0.29563770 0.30704762 0.09812556 1
C C3 1 0.28934437 0.88206993 0.46388505 1
C C4 1 0.47754807 0.60577648 0.39998106 1
C C5 1 0.80838762 0.34446941 0.01006004 1
C C6 1 1.04405305 0.61200743 0.31004153 1
C C7 1 0.45883518 0.07927205 0.77351015 1
C C8 1 0.21645889 0.34315986 0.24119047 1
C C9 1 0.46146673 0.92224241 0.91441340 1
C C10 1 0.55659358 -0.03744251 0.12749829 1
C C11 1 0.72733738 0.06388991 0.42354144 1
C C12 1 -0.10220156 0.26678633 0.73157420 1
C C13 1 0.64237013 0.83413211 0.68684639 1
C C14 1 0.01429297 0.25322894 0.58509253 1
C C15 1 0.17201393 0.90253036 0.60563046 1
C C16 1 0.54250567 0.32270463 0.50167234 1
C C17 1 0.70570935 0.59547804 0.90080449 1
C C18 1 0.73812082 0.55412280 0.77894069 1
C C19 1 1.00493680 0.89529786 0.21157228 1
| -154.159076 |
7,798 | C-152581-906-8 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.35189000
_cell_length_b 5.02266000
_cell_length_c 4.02497000
_cell_angle_alpha 64.80562000
_cell_angle_beta 71.57172000
_cell_angle_gamma 87.64529000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 57.82552539
_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 0.14405623 0.31626241 0.30464052 1
C C1 1 -0.15951162 0.79446620 0.45219630 1
C C2 1 -0.09079932 0.52423315 0.78698271 1
C C3 1 0.99790524 0.60108731 0.06904147 1
C C4 1 0.25584389 0.38525891 0.59258204 1
C C5 1 0.25299099 0.82698311 0.10843444 1
C C6 1 0.76618762 1.09595488 0.43938313 1
C C7 1 0.57333401 0.65678146 0.30689507 1
C C8 1 0.57289222 0.25862538 0.07266094 1
C C9 1 0.46040633 1.12692680 0.81500138 1
| -154.118561 |
8,126 | C-76044-1310-21 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.44118000
_cell_length_b 6.23789000
_cell_length_c 6.25571000
_cell_angle_alpha 122.35216000
_cell_angle_beta 101.33194000
_cell_angle_gamma 89.94793000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 78.27780056
_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 0.38964200 0.85809844 0.85849168 1
C C1 1 0.17355604 0.65034807 0.40983169 1
C C2 1 0.15632493 0.03977528 0.38624033 1
C C3 1 0.46034000 0.35190318 -0.00530307 1
C C4 1 0.93917155 0.22766904 0.95218667 1
C C5 1 0.69721137 0.17205619 0.46643652 1
C C6 1 0.77806373 0.46306087 0.62359437 1
C C7 1 0.49181213 0.61686953 1.05777456 1
C C8 1 0.07828484 0.74815867 0.22965336 1
C C9 1 0.91092663 0.98249465 0.90062315 1
C C10 1 0.36329705 0.59318288 0.79560252 1
C C11 1 0.69044744 0.56240541 0.44493482 1
| -154.223366 |
6,904 | C-34606-3915-5 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.26276000
_cell_length_b 3.76117000
_cell_length_c 4.75675000
_cell_angle_alpha 93.50529000
_cell_angle_beta 91.51228000
_cell_angle_gamma 85.20108000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 58.04711714
_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 0.33971570 0.02616067 0.39637492 1
C C1 1 0.71018091 0.20907128 0.78014880 1
C C2 1 0.93405148 0.71488936 1.01404828 1
C C3 1 0.70916860 0.84473660 0.77993325 1
C C4 1 0.48262267 0.71193134 0.54896227 1
C C5 1 0.48298828 0.33918609 0.54812358 1
C C6 1 1.08151874 1.02768145 0.16350892 1
C C7 1 -0.06572807 0.34217471 1.01324598 1
| -154.100804 |
692 | C-142748-3187-28 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47374000
_cell_length_b 4.80328000
_cell_length_c 4.80268000
_cell_angle_alpha 127.07184000
_cell_angle_beta 75.07122000
_cell_angle_gamma 104.92724000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 43.60579737
_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 0.66205442 0.94011791 0.73162736 1
C C1 1 0.16203012 0.44008868 0.23171952 1
C C2 1 0.47477468 0.75326272 0.91888093 1
C C3 1 -0.08786798 -0.14309363 0.14842504 1
C C4 1 0.22469762 0.16968549 0.83537775 1
C C5 1 0.97470345 0.25321483 0.41896572 1
C C6 1 0.72474221 0.66964311 0.33532609 1
C C7 1 0.41206308 0.35690318 0.64851399 1
| -154.519863 |
6,096 | C-72748-2386-45 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43057000
_cell_length_b 3.25080000
_cell_length_c 5.57657000
_cell_angle_alpha 89.30628000
_cell_angle_beta 78.96573000
_cell_angle_gamma 92.68807000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.18997685
_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 0.40875569 0.45182012 0.64881259 1
C C1 1 0.18742436 1.00645800 0.09322664 1
C C2 1 0.85370187 0.34182884 0.76045123 1
C C3 1 0.74248645 0.11474244 -0.01872671 1
C C4 1 1.07588398 0.78107044 0.31444225 1
C C5 1 0.52077546 0.67146436 0.42614359 1
| -154.457669 |
4,228 | C-142777-6074-53 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48663000
_cell_length_b 5.30600000
_cell_length_c 5.29427000
_cell_angle_alpha 126.65560000
_cell_angle_beta 90.09292000
_cell_angle_gamma 117.81347000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 45.53691784
_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 0.50891070 -0.11033681 -0.00733406 1
C C1 1 0.74085417 0.62082489 0.18601468 1
C C2 1 0.08563032 0.46531632 0.72778554 1
C C3 1 0.85368685 0.73415462 0.53443679 1
C C4 1 0.09584428 0.97626436 0.19382335 1
C C5 1 0.49869674 0.37871516 0.52662813 1
C C6 1 0.58356969 -0.03570524 0.75952540 1
C C7 1 1.01097133 0.39068475 0.96092608 1
| -154.358423 |
7,844 | C-92150-2826-8 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.45889000
_cell_length_b 4.18052000
_cell_length_c 5.64513000
_cell_angle_alpha 99.92113000
_cell_angle_beta 86.15940000
_cell_angle_gamma 114.01629000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 73.44630818
_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 0.18591462 0.23083654 0.47381085 1
C C1 1 -0.01803887 0.43153064 0.87256926 1
C C2 1 0.38325457 1.03123526 0.07294471 1
C C3 1 0.05016888 0.69805802 0.07285548 1
C C4 1 0.58370653 0.83124380 0.67306719 1
C C5 1 0.45309251 0.29738737 0.27371944 1
C C6 1 0.64911706 0.09838580 -0.12744929 1
C C7 1 0.78582340 0.63080228 0.27373142 1
C C8 1 0.25081555 0.49808098 0.67320717 1
C C9 1 0.85313014 0.89747192 0.47384938 1
| -154.44224 |
8,773 | C-72710-1910-13 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.56183000
_cell_length_b 3.78688000
_cell_length_c 6.95012000
_cell_angle_alpha 74.25638000
_cell_angle_beta 98.69523000
_cell_angle_gamma 89.84691000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 64.08249743
_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 -0.21374143 0.64310121 0.95675243 1
C C1 1 -0.11066782 1.04059983 0.17220520 1
C C2 1 0.53189677 0.87287282 0.49907352 1
C C3 1 0.43504642 1.10326867 0.28416245 1
C C4 1 0.88969820 0.65935734 0.17194091 1
C C5 1 0.71689088 0.01968883 0.83321624 1
C C6 1 0.43443303 0.48460214 0.28423239 1
C C7 1 0.53042218 0.50171581 0.49876912 1
C C8 1 0.59653780 0.12531632 0.62254219 1
C C9 1 0.78595557 0.27183645 0.95675124 1
| -154.099392 |
5,216 | C-96694-8817-23 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.36557000
_cell_length_b 4.84518000
_cell_length_c 5.26279000
_cell_angle_alpha 90.81750000
_cell_angle_beta 88.71083000
_cell_angle_gamma 151.66755000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 40.71559030
_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 0.81672292 0.67932732 0.79813192 1
C C1 1 0.70057463 0.30898847 0.39798429 1
C C2 1 0.14777740 0.12367952 0.19870539 1
C C3 1 0.92740228 0.71789725 0.52385832 1
C C4 1 0.25753585 0.16201236 0.92396054 1
C C5 1 0.37399321 0.53238408 0.32325723 1
| -154.154706 |
5,640 | C-56487-1364-41 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45679000
_cell_length_b 3.66348000
_cell_length_c 6.40897000
_cell_angle_alpha 105.51692000
_cell_angle_beta 90.02518000
_cell_angle_gamma 70.38453000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 52.10088264
_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 1.07047360 0.28821569 0.89632122 1
C C1 1 0.29024043 0.84930451 0.09368349 1
C C2 1 0.29496491 0.83954466 0.84533924 1
C C3 1 0.56779240 0.29513829 0.41676597 1
C C4 1 0.51536635 0.40075957 0.04251613 1
C C5 1 0.66776645 1.09432526 0.18025452 1
C C6 1 -0.08168256 0.59335677 0.75850399 1
C C7 1 0.01822142 0.39617816 0.52180565 1
| -154.282604 |
2,045 | C-145298-5550-5 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45561000
_cell_length_b 3.35166000
_cell_length_c 8.98318000
_cell_angle_alpha 53.61601000
_cell_angle_beta 81.99381000
_cell_angle_gamma 68.37049000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 55.01877094
_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 0.63089326 0.39144321 0.84808939 1
C C1 1 0.94263901 0.39608607 0.22447016 1
C C2 1 0.38774126 -0.06356870 0.78951673 1
C C3 1 0.37387085 0.62070907 0.13539960 1
C C4 1 0.76740894 0.26870267 0.69902685 1
C C5 1 0.64627523 0.70544289 0.50203429 1
C C6 1 0.25264722 0.05858405 0.93853428 1
C C7 1 0.07888743 0.92877893 0.41272921 1
| -154.187896 |
2,276 | C-53812-2634-13 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48124000
_cell_length_b 3.68782000
_cell_length_c 4.21912000
_cell_angle_alpha 75.09138000
_cell_angle_beta 89.96479000
_cell_angle_gamma 70.36933000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 34.98198967
_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 0.63505801 0.50747478 0.60527894 1
C C1 1 0.83611188 0.10957858 0.52976485 1
C C2 1 0.15514929 0.46771970 0.82722183 1
C C3 1 0.37908395 1.02212818 1.03371715 1
C C4 1 0.41410796 -0.04666045 0.39881488 1
C C5 1 -0.04209498 0.86475722 0.90321866 1
| -154.309832 |
9,101 | C-56497-2641-9 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48616000
_cell_length_b 4.76153000
_cell_length_c 5.31412000
_cell_angle_alpha 87.86620000
_cell_angle_beta 62.07195000
_cell_angle_gamma 58.50817000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 45.56356230
_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 -0.00494356 0.10383772 0.99097025 1
C C1 1 0.71520492 0.87840298 0.99617960 1
C C2 1 0.15079553 0.91011203 0.52944478 1
C C3 1 0.69142810 0.67733258 0.22153178 1
C C4 1 0.41177239 0.45173934 0.22657963 1
C C5 1 0.33481700 0.11134902 0.64402449 1
C C6 1 1.07217028 0.44383420 0.57392393 1
C C7 1 0.25602604 0.64523292 0.68836484 1
| -154.366901 |
4,404 | C-96711-312-14 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48227000
_cell_length_b 4.57997000
_cell_length_c 5.91243000
_cell_angle_alpha 39.18563000
_cell_angle_beta 65.16002000
_cell_angle_gamma 57.15918000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.68237995
_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 0.88671929 0.12641617 0.12074146 1
C C1 1 0.68249566 0.33467394 0.61711048 1
C C2 1 0.18288141 0.09755867 0.85405423 1
C C3 1 0.09227992 0.92561274 0.61672067 1
C C4 1 0.59264184 0.68862466 0.85358322 1
C C5 1 0.38622219 -0.10264937 0.34995915 1
| -154.154129 |
5,040 | C-142759-6873-37 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47874000
_cell_length_b 3.68389000
_cell_length_c 5.81873000
_cell_angle_alpha 83.22366000
_cell_angle_beta 77.77437000
_cell_angle_gamma 90.10595000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 51.54571825
_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 0.58757670 0.65740186 0.47068335 1
C C1 1 0.48980534 -0.08438624 0.66547209 1
C C2 1 0.15436353 0.73994390 0.33658481 1
C C3 1 0.25405346 -0.02648928 0.13894211 1
C C4 1 0.91871383 0.79562344 0.80936317 1
C C5 1 -0.08353029 0.38759673 0.81416149 1
C C6 1 0.82083333 1.05297901 1.00455370 1
C C7 1 0.49221100 0.32286918 0.66065467 1
| -154.12727 |
8,784 | C-126145-2991-28 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43013000
_cell_length_b 2.42985000
_cell_length_c 8.54233000
_cell_angle_alpha 81.50520000
_cell_angle_beta 91.47794000
_cell_angle_gamma 59.98658000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 42.90464995
_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 0.21946941 0.63045214 0.85815481 1
C C1 1 0.37281432 1.18926198 0.52460985 1
C C2 1 0.21251840 0.43595536 0.19178692 1
C C3 1 0.54562203 0.76953588 0.19163140 1
C C4 1 0.88642196 0.29693292 0.85826338 1
C C5 1 0.03948518 0.85566392 0.52526844 1
| -154.461182 |
407 | C-141071-4819-30 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88262000
_cell_length_b 4.30601000
_cell_length_c 4.72491000
_cell_angle_alpha 102.06914000
_cell_angle_beta 88.72587000
_cell_angle_gamma 75.07103000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 74.39788926
_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 0.35257354 0.81401267 0.14670987 1
C C1 1 0.54916321 0.31295859 0.34400142 1
C C2 1 0.54591063 0.64332965 0.34537086 1
C C3 1 0.16545374 0.64213162 0.96196312 1
C C4 1 0.16616961 0.31635390 0.96340566 1
C C5 1 0.73918078 0.81462397 0.54168584 1
C C6 1 -0.07035599 0.31423178 0.72700776 1
C C7 1 0.35687188 0.14125226 0.14637343 1
C C8 1 0.92875986 0.64012830 0.72580630 1
C C9 1 0.74352694 0.14172454 0.54120894 1
| -154.140538 |
7,846 | C-148280-4021-47 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47404000
_cell_length_b 4.11755000
_cell_length_c 4.28050000
_cell_angle_alpha 90.01697000
_cell_angle_beta 89.99476000
_cell_angle_gamma 90.02495000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 43.60537622
_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 0.30593002 0.73819354 0.04828021 1
C C1 1 0.30594756 0.11330036 0.04781821 1
C C2 1 -0.19410077 0.61328430 0.88162988 1
C C3 1 0.30611375 0.61331580 0.38164270 1
C C4 1 0.80616286 0.73822232 0.54828020 1
C C5 1 0.30621693 0.23823096 0.38122724 1
C C6 1 0.80612170 0.11330201 0.54781807 1
C C7 1 0.80605905 0.23820810 0.88121379 1
| -154.521481 |
1,194 | C-96694-8817-52 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47781000
_cell_length_b 2.47815000
_cell_length_c 6.31069000
_cell_angle_alpha 90.00068000
_cell_angle_beta 101.32042000
_cell_angle_gamma 59.96180000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 32.67190670
_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 0.59718647 0.02595960 0.15610411 1
C C1 1 0.76202703 0.94286832 0.40690908 1
C C2 1 0.15014719 0.24813356 0.49001835 1
C C3 1 0.70562437 0.46962614 0.82137612 1
C C4 1 0.31549490 1.16445517 0.73756602 1
C C5 1 0.87487764 0.38679641 1.07243592 1
| -154.526278 |
4,192 | C-142759-6873-35 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45667000
_cell_length_b 3.66418000
_cell_length_c 6.46938000
_cell_angle_alpha 98.87395000
_cell_angle_beta 100.94470000
_cell_angle_gamma 109.58868000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 52.35072939
_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 0.23700390 0.25383924 0.02475639 1
C C1 1 0.22392247 0.74623241 0.50545492 1
C C2 1 0.06354062 0.85457991 0.07571909 1
C C3 1 0.52685189 0.69297019 0.16276197 1
C C4 1 0.65035534 0.22701080 0.87951672 1
C C5 1 0.82656330 0.62703837 0.82898029 1
C C6 1 0.66519231 0.73463779 0.39899319 1
C C7 1 0.36446316 0.78877711 0.74185552 1
| -154.288486 |
4,223 | C-149310-4812-64 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.44013000
_cell_length_b 8.97958000
_cell_length_c 7.34146000
_cell_angle_alpha 63.35168000
_cell_angle_beta 65.63149000
_cell_angle_gamma 75.73180000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C20
_cell_volume 130.59222280
_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 0.80709000 0.51886320 0.14318094 1
C C1 1 0.46270344 0.09618799 0.36431479 1
C C2 1 0.60290639 0.96472515 0.96382250 1
C C3 1 0.51927694 0.32186368 0.66818020 1
C C4 1 0.13703956 0.29561774 0.58153906 1
C C5 1 0.38516455 0.40913843 0.16838104 1
C C6 1 0.39912246 0.75561276 0.89544177 1
C C7 1 0.50783517 0.60579857 0.29435631 1
C C8 1 0.95919316 -0.00690434 0.43710737 1
C C9 1 0.21129419 0.89677907 -0.07067983 1
C C10 1 -0.11763929 0.64803142 0.35796754 1
C C11 1 1.01460663 0.82844246 0.49391361 1
C C12 1 0.37485488 0.08163536 1.04634712 1
C C13 1 0.56704623 0.72323907 0.52297464 1
C C14 1 0.29921577 0.39804029 0.83713996 1
C C15 1 0.29976692 0.58465578 0.74552465 1
C C16 1 0.32258594 0.26169215 0.38286893 1
C C17 1 0.74131628 0.14792306 0.10111347 1
C C18 1 0.67655300 0.33970840 0.98743317 1
C C19 1 0.97637067 0.65834386 0.90990475 1
| -154.098026 |
1,850 | C-172937-7452-42 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48248000
_cell_length_b 3.84394000
_cell_length_c 3.74736000
_cell_angle_alpha 90.04109000
_cell_angle_beta 90.01116000
_cell_angle_gamma 90.00556000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.75918839
_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 0.18443048 0.81478055 0.93370648 1
C C1 1 0.18442376 0.51998343 0.20098469 1
C C2 1 0.68434578 0.81465431 0.69758381 1
C C3 1 0.68448163 0.51978042 0.42986788 1
C C4 1 0.68442523 0.22474020 0.69729822 1
C C5 1 0.18455352 0.22489229 0.93342062 1
| -154.163806 |
3,305 | C-134160-6134-28 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.34646000
_cell_length_b 5.92239000
_cell_length_c 4.66040000
_cell_angle_alpha 114.95648000
_cell_angle_beta 91.13394000
_cell_angle_gamma 108.51150000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 78.12753714
_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 0.03434302 -0.02311460 0.35353873 1
C C1 1 0.58829561 0.63820377 0.49845824 1
C C2 1 0.17237033 0.86090236 0.07673612 1
C C3 1 0.76775204 0.36314314 0.75367278 1
C C4 1 0.27433098 0.52872606 0.22936244 1
C C5 1 -0.04340236 0.85804571 0.57434133 1
C C6 1 1.01150374 0.24927191 0.47001927 1
C C7 1 0.20209161 0.59038559 -0.03643065 1
C C8 1 0.62395189 0.20097051 0.93451521 1
C C9 1 0.25550670 -0.01957684 0.85636486 1
C C10 1 0.44653363 0.47648402 0.68019609 1
C C11 1 0.93783431 0.31075087 0.20391299 1
| -154.087467 |
2,085 | C-106831-9469-46 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.29557000
_cell_length_b 4.86400000
_cell_length_c 5.79305000
_cell_angle_alpha 64.96475000
_cell_angle_beta 83.01217000
_cell_angle_gamma 87.00065000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 83.51110662
_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 0.74334941 0.65429276 0.41135285 1
C C1 1 0.53652092 0.14000735 0.18163919 1
C C2 1 0.06125639 0.78666638 0.16325216 1
C C3 1 0.83976168 0.17935543 0.34576418 1
C C4 1 0.91382218 0.12010202 1.00598401 1
C C5 1 1.15617354 0.31169721 0.09853950 1
C C6 1 -0.01251871 0.84666652 0.50309926 1
C C7 1 0.90359844 0.13221121 0.75044938 1
C C8 1 0.78874484 0.32671543 0.52227461 1
C C9 1 0.36356792 0.82616158 0.32698486 1
C C10 1 1.00937573 0.83738045 0.75616898 1
C C11 1 0.11069687 0.63951606 0.98671340 1
| -154.091569 |
5,916 | C-92111-7590-25 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48739000
_cell_length_b 2.48710000
_cell_length_c 6.57669000
_cell_angle_alpha 100.88339000
_cell_angle_beta 67.77676000
_cell_angle_gamma 120.00178000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 32.61712437
_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 0.15781362 0.49174709 0.18875593 1
C C1 1 0.90780479 0.49179051 0.43876488 1
C C2 1 0.49189295 0.82553369 0.52166636 1
C C3 1 0.24224975 0.82544682 0.77176956 1
C C4 1 0.57502332 1.15895235 0.10554316 1
C C5 1 0.82528966 0.15871144 0.85534811 1
| -154.54029 |
8,016 | C-73637-6506-3 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48446000
_cell_length_b 3.82392000
_cell_length_c 5.78593000
_cell_angle_alpha 73.89418000
_cell_angle_beta 115.49620000
_cell_angle_gamma 108.96390000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 46.30941819
_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 0.65528686 0.32094746 0.41906897 1
C C1 1 0.56148837 0.91226071 1.03152098 1
C C2 1 0.22332305 0.56254838 0.86873176 1
C C3 1 0.03709393 0.41537510 0.25406537 1
C C4 1 0.71835926 0.33976659 -0.02519847 1
C C5 1 0.18117729 0.81849515 0.19665999 1
C C6 1 0.49815388 -0.10743751 0.47652525 1
C C7 1 -0.00724614 0.67028633 0.58233275 1
| -154.223354 |
6,496 | C-9592-5537-1 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.49212000
_cell_length_b 6.53435000
_cell_length_c 6.46189000
_cell_angle_alpha 59.92718000
_cell_angle_beta 84.73684000
_cell_angle_gamma 88.11067000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 90.66884479
_cell_formula_units_Z 16
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 1.07974852 0.37569870 0.35322174 1
C C1 1 0.72040092 0.97449805 0.54809006 1
C C2 1 0.72591886 0.10205939 0.27520718 1
C C3 1 0.09143431 0.67646163 0.90390683 1
C C4 1 0.59765327 0.53121550 0.28314278 1
C C5 1 0.80103786 -0.06249871 0.17055271 1
C C6 1 0.22724801 0.40283665 0.76320930 1
C C7 1 0.17588017 0.42943391 0.95331520 1
C C8 1 0.33743166 0.17464598 0.75827350 1
C C9 1 0.19663493 0.64492723 0.54232936 1
C C10 1 0.36784569 -0.04487180 1.01854220 1
C C11 1 1.20748077 0.25402357 0.20495089 1
C C12 1 0.70917527 0.68648910 0.38902423 1
C C13 1 0.86433029 0.17266588 0.61382141 1
C C14 1 0.19081571 0.82123530 0.63582334 1
C C15 1 0.53782868 0.71654922 1.01674408 1
| -154.157395 |
6,205 | C-53804-8031-5 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.51775000
_cell_length_b 3.51781000
_cell_length_c 3.31904000
_cell_angle_alpha 89.99733000
_cell_angle_beta 90.01687000
_cell_angle_gamma 120.04893000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.55216940
_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 0.26712227 0.72895478 0.69958312 1
C C1 1 0.49871922 0.19252725 0.53214306 1
C C2 1 0.80332430 0.19274512 0.19969318 1
C C3 1 0.57221715 0.72918347 0.03221300 1
C C4 1 -0.19654653 0.49707556 -0.13495369 1
C C5 1 0.26710629 0.42431152 0.36506162 1
| -154.410941 |
7,121 | C-53814-5771-1 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.33299000
_cell_length_b 4.88150000
_cell_length_c 4.79808000
_cell_angle_alpha 101.11470000
_cell_angle_beta 106.26610000
_cell_angle_gamma 82.30616000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 73.26934315
_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 -0.04782434 0.34049210 0.88289089 1
C C1 1 1.21212827 1.07107325 0.88128702 1
C C2 1 0.57983687 0.70415283 0.22846366 1
C C3 1 0.82830505 0.46623382 0.62984905 1
C C4 1 0.20009348 0.08207815 0.38030363 1
C C5 1 0.33509685 -0.05485806 1.13396972 1
C C6 1 0.96431822 0.32882203 0.38405444 1
C C7 1 0.33733778 0.94571115 0.62554310 1
C C8 1 0.58170281 0.70562538 0.53298067 1
C C9 1 0.82645120 0.46496537 0.13814582 1
| -154.200604 |
2,273 | C-193936-350-30 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.54747000
_cell_length_b 2.43854000
_cell_length_c 6.53815000
_cell_angle_alpha 89.02214000
_cell_angle_beta 103.06185000
_cell_angle_gamma 90.98291000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 39.55537839
_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 0.06189978 0.67656659 0.47762719 1
C C1 1 0.33057976 0.16522171 1.03640647 1
C C2 1 1.16199094 0.66496704 0.69901602 1
C C3 1 0.20933536 1.16118949 0.80650340 1
C C4 1 0.01333510 0.18041454 0.36938259 1
C C5 1 0.89132606 0.17777153 0.13996723 1
| -154.068972 |
4,242 | C-102862-9284-12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43384000
_cell_length_b 4.16876000
_cell_length_c 6.48551000
_cell_angle_alpha 98.25656000
_cell_angle_beta 100.79576000
_cell_angle_gamma 89.96846000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 63.94449089
_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 0.43893137 0.70454423 0.51156842 1
C C1 1 0.11070721 0.77686012 0.85366777 1
C C2 1 0.89100949 0.83233625 0.41760208 1
C C3 1 0.90968238 0.18807608 0.45716813 1
C C4 1 0.22128760 0.77338433 0.07574886 1
C C5 1 0.41871061 0.34823737 0.47419911 1
C C6 1 0.55570028 0.77229943 0.74604371 1
C C7 1 0.77570787 0.77429940 0.18256733 1
| -154.274063 |
6,558 | C-13925-8845-21 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48718000
_cell_length_b 2.48753000
_cell_length_c 6.57601000
_cell_angle_alpha 100.90847000
_cell_angle_beta 79.09177000
_cell_angle_gamma 59.97893000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 32.60480463
_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 0.16336153 0.14470936 0.50787200 1
C C1 1 0.41368378 0.22755680 0.92388913 1
C C2 1 0.41325372 0.89469887 0.25774322 1
C C3 1 0.41377911 0.56090741 0.59068569 1
C C4 1 0.16365617 0.81095381 0.84065555 1
C C5 1 1.16342850 0.47783607 0.17419240 1
| -154.53985 |
6,991 | C-13677-4233-61 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.32081000
_cell_length_b 3.78528000
_cell_length_c 3.91982000
_cell_angle_alpha 91.96246000
_cell_angle_beta 74.17784000
_cell_angle_gamma 84.11875000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 47.05691471
_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 0.75888874 0.81390335 0.81386450 1
C C1 1 0.19674533 0.29308384 0.89211030 1
C C2 1 0.62597826 0.16108507 0.65382017 1
C C3 1 0.94724399 0.44896077 0.63508305 1
C C4 1 0.57409339 0.10650321 0.30217633 1
C C5 1 0.99878076 -0.01579163 0.03715891 1
C C6 1 0.37254716 0.80288970 0.14572994 1
C C7 1 0.27719016 0.43952008 0.25241720 1
| -154.07891 |
5,595 | C-56485-2380-46 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.49702000
_cell_length_b 6.24455000
_cell_length_c 5.82538000
_cell_angle_alpha 112.58114000
_cell_angle_beta 102.41729000
_cell_angle_gamma 90.04589000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 81.55740082
_cell_formula_units_Z 12
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 1.15381122 0.14797294 0.06318324 1
C C1 1 0.05270401 0.71897913 0.85746904 1
C C2 1 0.85954037 0.33394491 0.44887136 1
C C3 1 -0.23936982 0.91265649 0.27038829 1
C C4 1 0.63536066 0.47878587 1.03258234 1
C C5 1 0.73046964 0.13551846 0.21356743 1
C C6 1 0.62765309 0.70783454 0.00866509 1
C C7 1 0.13889644 0.37801911 0.04077657 1
C C8 1 0.02742252 -0.05685384 0.80108203 1
C C9 1 0.45547142 0.94102401 0.65730610 1
C C10 1 0.94379166 0.51884038 0.62366228 1
C C11 1 0.33279939 0.91495909 0.41411622 1
| -154.068031 |
1,956 | C-80164-8806-1 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.44750000
_cell_length_b 7.53839000
_cell_length_c 6.12201000
_cell_angle_alpha 93.53500000
_cell_angle_beta 101.77569000
_cell_angle_gamma 89.94668000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 110.35694131
_cell_formula_units_Z 16
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 1.35116635 0.98165561 0.55827242 1
C C1 1 0.96307683 0.22038696 0.77756641 1
C C2 1 1.07690044 0.77294273 1.00221166 1
C C3 1 0.60457387 0.04764171 0.05110690 1
C C4 1 0.88028701 1.06243977 0.61636014 1
C C5 1 0.03448858 0.60315680 0.91736883 1
C C6 1 0.09182477 0.15203100 1.02740247 1
C C7 1 0.30570691 0.79747137 0.47564552 1
C C8 1 0.49611627 0.51899167 0.84252894 1
C C9 1 0.59130308 0.86904746 1.02917250 1
C C10 1 0.16964074 0.31150953 0.18846518 1
C C11 1 0.36868653 0.46624910 0.59233221 1
C C12 1 0.80375047 0.50852244 0.46601030 1
C C13 1 0.70726355 0.37931284 0.26527086 1
C C14 1 0.45056268 0.32719816 0.75254670 1
C C15 1 0.79442083 0.70781317 0.45291897 1
| -154.229084 |
9,005 | C-193909-3159-6 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48437000
_cell_length_b 3.92611000
_cell_length_c 6.87794000
_cell_angle_alpha 66.16070000
_cell_angle_beta 89.99712000
_cell_angle_gamma 108.43283000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 57.57962191
_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 0.63211971 0.61866531 0.46582870 1
C C1 1 0.04393789 0.44172747 0.82155982 1
C C2 1 0.84164226 1.03434485 0.64950694 1
C C3 1 0.45967688 0.27228198 0.95863150 1
C C4 1 0.04761307 0.44935739 0.60281112 1
C C5 1 0.23404682 0.82101217 1.00597624 1
C C6 1 0.25244780 -0.14300460 0.77524242 1
C C7 1 0.60369468 0.55802362 0.09409258 1
C C8 1 0.48974240 0.33238974 0.33085549 1
C C9 1 0.85916460 1.06949795 0.41915599 1
| -154.234149 |
6,196 | C-136243-305-41 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42633000
_cell_length_b 4.22567000
_cell_length_c 4.22237000
_cell_angle_alpha 92.90587000
_cell_angle_beta 89.95294000
_cell_angle_gamma 89.98296000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.23572771
_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 0.17279868 0.82797530 0.31087505 1
C C1 1 0.17273587 0.41869942 0.89946268 1
C C2 1 0.67273195 0.91178656 0.81744684 1
C C3 1 0.67273930 0.26181347 -0.12233017 1
C C4 1 0.17270463 0.76828693 0.96088505 1
C C5 1 0.67270256 0.85107611 0.46783865 1
| -154.296143 |
9,213 | C-41266-1576-10 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.34200000
_cell_length_b 4.26020000
_cell_length_c 6.83963000
_cell_angle_alpha 133.33613000
_cell_angle_beta 66.01636000
_cell_angle_gamma 122.03233000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 59.90194814
_cell_formula_units_Z 10
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 1.07217732 0.34576017 0.34742436 1
C C1 1 0.09075350 0.17390589 0.61553377 1
C C2 1 0.58393104 0.73027263 0.97037866 1
C C3 1 0.06442327 0.58908898 1.09691912 1
C C4 1 0.51186317 0.63876238 0.73496379 1
C C5 1 1.03145117 0.78005782 0.60845785 1
C C6 1 0.02402857 0.02348378 0.35790663 1
C C7 1 0.76382351 0.38347880 0.87628584 1
C C8 1 0.00499537 0.19512474 0.08981748 1
C C9 1 0.33179677 -0.01444578 0.82912950 1
| -154.16134 |
5,513 | C-56510-2784-3 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.33663000
_cell_length_b 3.31756000
_cell_length_c 4.68035000
_cell_angle_alpha 89.78622000
_cell_angle_beta 69.11491000
_cell_angle_gamma 89.99741000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 48.40462015
_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 0.04083386 0.15009258 1.00812113 1
C C1 1 0.88329025 0.31380246 0.32408010 1
C C2 1 0.86468284 0.41545967 0.82091073 1
C C3 1 0.17845213 0.37325039 0.49049211 1
C C4 1 0.72322752 0.79594955 0.99462383 1
C C5 1 0.55128056 0.66567656 0.33862153 1
C C6 1 0.52109261 0.04614326 0.51155292 1
C C7 1 0.50312733 0.08990512 0.84243415 1
| -154.147604 |
2,485 | C-189748-4840-42 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.39279000
_cell_length_b 2.45979000
_cell_length_c 5.30908000
_cell_angle_alpha 90.08701000
_cell_angle_beta 95.34926000
_cell_angle_gamma 110.94277000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 41.17102689
_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 0.52634386 0.30363846 0.10221987 1
C C1 1 0.62017216 0.85503777 0.50487675 1
C C2 1 0.46617306 0.27712397 0.82690089 1
C C3 1 0.81559874 0.45205150 0.63142024 1
C C4 1 0.55069335 0.81571068 0.22950833 1
C C5 1 0.27297433 0.68169462 0.69966103 1
| -154.158245 |
9,882 | C-56489-4783-43 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43784000
_cell_length_b 4.20030000
_cell_length_c 8.43826000
_cell_angle_alpha 98.70421000
_cell_angle_beta 90.00367000
_cell_angle_gamma 90.00150000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 85.40976247
_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 0.79227445 0.40254494 0.36455211 1
C C1 1 0.79228717 0.78092440 0.18079421 1
C C2 1 -0.20774195 0.69481053 0.86765826 1
C C3 1 0.29228261 0.37121903 0.44127138 1
C C4 1 0.29227398 0.85489659 0.87757394 1
C C5 1 0.79229673 0.43373097 0.19151003 1
C C6 1 0.29228200 0.26120182 0.11665828 1
C C7 1 0.29228124 0.29969046 0.59959188 1
C C8 1 0.79228011 1.28207821 0.67882212 1
C C9 1 0.29228106 -0.06717959 0.16548547 1
C C10 1 0.79227918 0.34071536 0.85673622 1
C C11 1 0.29227824 0.20900716 0.92700201 1
| -154.232288 |
6,384 | C-41264-888-25 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.11432000
_cell_length_b 2.43122000
_cell_length_c 6.32349000
_cell_angle_alpha 89.77674000
_cell_angle_beta 77.63709000
_cell_angle_gamma 112.52138000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.00569191
_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 0.01505785 0.65945834 0.53183156 1
C C1 1 0.12790077 0.21557632 0.42073494 1
C C2 1 0.79348966 0.54865630 0.75387557 1
C C3 1 0.67928305 -0.00829903 0.86447207 1
C C4 1 0.45833657 0.88092150 0.08657581 1
C C5 1 0.34661190 0.32520257 0.19823984 1
| -154.467251 |
9,114 | C-80186-3462-40 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48584000
_cell_length_b 4.14601000
_cell_length_c 6.67763000
_cell_angle_alpha 101.38760000
_cell_angle_beta 90.00612000
_cell_angle_gamma 90.00111000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 67.46694412
_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 0.34965052 0.86102732 0.78690352 1
C C1 1 1.34970248 0.50564317 0.69905865 1
C C2 1 0.34955486 0.43381409 0.47868558 1
C C3 1 0.34982044 0.80895334 0.01104450 1
C C4 1 0.34949012 0.07873370 0.38969283 1
C C5 1 0.84966196 0.35902389 0.16743571 1
C C6 1 0.84964913 1.01132863 0.71501353 1
C C7 1 0.84953434 0.56088706 0.39269383 1
C C8 1 0.34966326 1.13106371 0.16652272 1
C C9 1 -0.15019853 0.58081439 1.01036120 1
C C10 1 0.84952290 -0.07225846 0.46011356 1
C C11 1 -0.15022927 0.37847655 0.78441087 1
| -154.397738 |
5,153 | C-34613-7933-33 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46523000
_cell_length_b 3.36512000
_cell_length_c 6.40656000
_cell_angle_alpha 119.30254000
_cell_angle_beta 95.28344000
_cell_angle_gamma 101.04218000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 44.40409078
_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 0.68655227 0.00247953 0.60200404 1
C C1 1 -0.14570274 0.01291669 0.84155261 1
C C2 1 0.73322724 0.71773413 0.18177558 1
C C3 1 0.61297853 0.53211721 0.36174418 1
C C4 1 0.20728466 0.27413288 0.60205971 1
C C5 1 0.15340228 0.55782328 1.02100605 1
C C6 1 0.28033091 0.74466546 0.84175270 1
C C7 1 0.03878815 0.26370523 0.36184603 1
| -154.135136 |
2,756 | C-106877-349-16 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.23026000
_cell_length_b 4.66142000
_cell_length_c 5.62977000
_cell_angle_alpha 100.15935000
_cell_angle_beta 93.50041000
_cell_angle_gamma 107.51004000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 78.98507282
_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 0.49871632 0.39596013 0.02262182 1
C C1 1 0.77766040 0.64284656 0.41354215 1
C C2 1 0.72872727 0.93521911 0.83760010 1
C C3 1 0.17559666 0.42269649 0.81458669 1
C C4 1 0.26543217 0.75247680 0.82074180 1
C C5 1 0.34327227 0.20547627 0.62795109 1
C C6 1 0.78913415 0.67395914 0.17962336 1
C C7 1 0.03228722 -0.10516492 0.04722329 1
C C8 1 0.31511277 0.18908954 0.17918662 1
C C9 1 0.72058244 0.24684534 0.82930826 1
C C10 1 1.01635080 0.86822844 0.63357077 1
C C11 1 0.46878383 0.32601569 0.41154285 1
| -154.137086 |
8,283 | C-193920-1389-45 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.51304000
_cell_length_b 4.18900000
_cell_length_c 4.11162000
_cell_angle_alpha 60.60072000
_cell_angle_beta 90.00357000
_cell_angle_gamma 72.38890000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.36205245
_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 0.62571038 0.37864415 0.76562849 1
C C1 1 0.23811208 0.15529258 0.37716327 1
C C2 1 0.43532425 0.76672601 0.72178799 1
C C3 1 0.43524013 0.76681290 0.05223585 1
C C4 1 0.62552195 0.37889059 0.39642709 1
C C5 1 0.23846141 0.15513298 1.00837810 1
| -154.230951 |
9,014 | C-145298-5550-49 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.19215000
_cell_length_b 5.89585000
_cell_length_c 3.74509000
_cell_angle_alpha 88.35928000
_cell_angle_beta 88.50238000
_cell_angle_gamma 55.22570000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 57.86824634
_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 0.33301095 0.15724889 0.26342333 1
C C1 1 0.25384136 0.69223522 0.26392979 1
C C2 1 0.03921112 0.30772120 0.95135630 1
C C3 1 0.25429448 0.69178399 0.63827809 1
C C4 1 0.79322074 0.92435418 0.76879160 1
C C5 1 0.33308674 0.15698625 0.63771610 1
C C6 1 0.54968819 0.54245764 0.95156335 1
C C7 1 0.79280262 0.92405773 0.13301565 1
| -154.07616 |
4,899 | C-189705-3285-41 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43173000
_cell_length_b 4.11280000
_cell_length_c 4.52106000
_cell_angle_alpha 95.96027000
_cell_angle_beta 74.10138000
_cell_angle_gamma 89.85137000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.22864209
_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 0.97848866 0.35316430 0.55892396 1
C C1 1 0.31182200 0.01983097 0.89225729 1
C C2 1 0.75804134 0.90698963 1.00248834 1
C C3 1 0.64515533 0.68649764 0.22559063 1
C C4 1 0.09137467 0.57365630 0.33582167 1
C C5 1 0.42470800 0.24032296 0.66915501 1
| -154.453998 |
3,646 | C-76018-5190-7 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.39831000
_cell_length_b 3.39891000
_cell_length_c 4.11493000
_cell_angle_alpha 78.51529000
_cell_angle_beta 101.46586000
_cell_angle_gamma 86.11502000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 45.36255738
_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 0.22176182 1.02679900 0.37719714 1
C C1 1 0.48173828 0.24747379 0.16396982 1
C C2 1 0.19249706 0.57599839 0.92854080 1
C C3 1 0.00153478 0.76573761 0.16460858 1
C C4 1 0.45349985 0.79638807 0.71591495 1
C C5 1 0.67387501 0.05639013 0.92896609 1
C C6 1 0.86460352 0.38315575 0.37409380 1
C C7 1 0.80989559 0.43871456 0.71921672 1
| -154.330774 |
4,347 | C-176644-8612-50 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43185000
_cell_length_b 4.60359000
_cell_length_c 4.04153000
_cell_angle_alpha 95.77665000
_cell_angle_beta 89.92711000
_cell_angle_gamma 74.44172000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.34779118
_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 0.80529077 0.01961459 0.24136246 1
C C1 1 -0.08311563 0.79867509 0.46471787 1
C C2 1 0.25091568 1.13056140 1.12938223 1
C C3 1 0.58329569 0.46572103 0.79827881 1
C C4 1 0.13744587 0.35525133 -0.08854799 1
C C5 1 0.47114281 0.68802306 0.57705762 1
| -154.463638 |
4,875 | C-113030-1519-20 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20592000
_cell_length_b 4.45943000
_cell_length_c 4.28102000
_cell_angle_alpha 68.67435000
_cell_angle_beta 119.62878000
_cell_angle_gamma 129.54702000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 53.67650578
_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 1.18409033 1.00469316 0.69790931 1
C C1 1 0.51151407 -0.03567420 1.03625667 1
C C2 1 0.73103344 0.81975715 0.70033396 1
C C3 1 0.78549110 0.90602775 0.03721323 1
C C4 1 0.56597173 0.05059640 0.37313594 1
C C5 1 0.32226800 0.42070193 0.61928768 1
C C6 1 0.97473717 0.44965162 0.45418221 1
C C7 1 0.11291484 0.86566039 0.37556058 1
| -154.084929 |
5,100 | C-76006-9814-58 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48785000
_cell_length_b 4.06266000
_cell_length_c 5.31350000
_cell_angle_alpha 75.90096000
_cell_angle_beta 62.08229000
_cell_angle_gamma 89.99249000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 45.61694033
_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 0.56133368 0.49494300 0.07069616 1
C C1 1 0.03028583 0.46397964 0.60349077 1
C C2 1 -0.16781152 0.92172211 0.30101835 1
C C3 1 1.06647183 0.27039743 0.06550917 1
C C4 1 0.48447637 0.92920451 0.64888564 1
C C5 1 0.87066323 0.72817104 0.76293753 1
C C6 1 0.33777229 0.69594321 0.29575917 1
C C7 1 0.41550789 0.26279976 0.71819021 1
| -154.366448 |
2,929 | C-9606-4988-40 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43267000
_cell_length_b 5.40724000
_cell_length_c 6.36692000
_cell_angle_alpha 88.56350000
_cell_angle_beta 100.89048000
_cell_angle_gamma 90.00940000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 82.21558190
_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 0.81527981 0.52989247 0.75650718 1
C C1 1 -0.03397932 0.91417805 0.06370117 1
C C2 1 0.45853176 0.32294202 1.05051370 1
C C3 1 0.40751941 0.83040547 0.94524459 1
C C4 1 0.96983384 0.19729630 0.07447576 1
C C5 1 0.38631737 0.54947999 0.90255499 1
C C6 1 0.26909250 0.16440478 0.64534476 1
C C7 1 0.29036877 0.90084523 0.70061896 1
C C8 1 0.77271450 0.28747547 0.65365194 1
C C9 1 0.07734612 0.80554402 0.28405520 1
C C10 1 0.75068765 0.76733494 0.62281498 1
C C11 1 0.62928899 0.77317175 0.38749887 1
| -154.20458 |
1,295 | C-126189-1477-45 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.23267000
_cell_length_b 4.10902000
_cell_length_c 5.52576000
_cell_angle_alpha 92.02072000
_cell_angle_beta 87.49730000
_cell_angle_gamma 99.16192000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 72.36390750
_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 0.53135855 0.61921714 0.44082068 1
C C1 1 0.13400337 0.21995383 0.19918321 1
C C2 1 0.62030874 0.71222379 0.68272950 1
C C3 1 0.37602878 0.46626974 0.81929675 1
C C4 1 0.87771739 -0.03424161 0.80769115 1
C C5 1 0.13110244 0.22058443 0.68283839 1
C C6 1 0.22119589 0.31393230 0.44068547 1
C C7 1 0.37976434 0.46552792 0.06256100 1
C C8 1 0.62389943 0.71183499 0.19911523 1
C C9 1 0.87821476 0.96582197 1.07326523 1
| -154.203847 |
787 | C-41278-5784-17 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46315000
_cell_length_b 4.21904000
_cell_length_c 6.07021000
_cell_angle_alpha 98.42969000
_cell_angle_beta 113.56431000
_cell_angle_gamma 89.31006000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 57.12192629
_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 0.24076743 0.21483209 0.25713267 1
C C1 1 0.24617895 0.48853019 0.89188125 1
C C2 1 0.88531510 0.64729439 0.02466726 1
C C3 1 0.24357905 0.66593948 0.52875749 1
C C4 1 0.34585259 0.11783987 0.88312646 1
C C5 1 0.85170862 0.51247501 0.62634225 1
C C6 1 0.96181082 0.01140301 0.01697275 1
C C7 1 0.62231380 0.16762098 0.50991605 1
C C8 1 0.20743047 1.01534418 0.60556664 1
C C9 1 0.09837768 0.53938270 0.26576198 1
| -154.069682 |
8,303 | C-40114-7976-18 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.44653000
_cell_length_b 4.58616000
_cell_length_c 6.15628000
_cell_angle_alpha 97.46691000
_cell_angle_beta 78.46510000
_cell_angle_gamma 105.63587000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 64.96282552
_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 0.25860338 0.55929943 0.36692059 1
C C1 1 0.82215392 0.93561524 0.61424725 1
C C2 1 0.50471749 0.41052025 0.72258507 1
C C3 1 0.46922186 0.76874607 0.15241578 1
C C4 1 0.15383153 0.24364513 0.26128726 1
C C5 1 0.60636111 0.09948109 0.21837326 1
C C6 1 0.37189217 0.08043894 0.65531049 1
C C7 1 0.98620923 0.49800817 0.84550924 1
C C8 1 0.71652394 0.61963399 0.50990248 1
C C9 1 -0.01412443 0.68067939 1.03022618 1
| -154.22396 |
808 | C-113054-2060-41 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43123000
_cell_length_b 3.26355000
_cell_length_c 8.04781000
_cell_angle_alpha 107.07577000
_cell_angle_beta 101.73089000
_cell_angle_gamma 97.10344000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 58.60692505
_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 0.45105727 0.35467108 0.49309011 1
C C1 1 0.70105480 0.85444707 0.24315737 1
C C2 1 0.11803696 0.68837813 0.15978367 1
C C3 1 0.36803449 0.18815412 0.90985093 1
C C4 1 0.61803363 0.68855778 0.65972571 1
C C5 1 0.86803747 0.18877888 0.40965934 1
C C6 1 0.20105813 0.85426742 0.74321533 1
C C7 1 0.95105429 0.35404632 0.99328170 1
| -154.458353 |
288 | C-136255-5449-2 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.27380000
_cell_length_b 3.27538000
_cell_length_c 3.63118000
_cell_angle_alpha 75.48035000
_cell_angle_beta 75.53534000
_cell_angle_gamma 80.80237000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 36.30171380
_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 0.77494407 0.81484343 0.45116092 1
C C1 1 1.14680681 0.22946330 0.83217499 1
C C2 1 0.56199673 0.60154092 0.21353698 1
C C3 1 0.41309732 0.17515434 0.45115099 1
C C4 1 0.20152341 -0.03670501 0.21340440 1
C C5 1 0.83021346 0.54634531 0.83241273 1
| -154.205923 |
9,478 | C-96686-8751-38 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46946000
_cell_length_b 3.23585000
_cell_length_c 5.18732000
_cell_angle_alpha 90.19330000
_cell_angle_beta 90.00254000
_cell_angle_gamma 112.48307000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 38.30001740
_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 0.10056349 0.85604470 0.92855762 1
C C1 1 0.28025489 0.21631401 0.70866795 1
C C2 1 1.09896655 0.85259997 0.49060538 1
C C3 1 0.91826157 0.49286523 0.70853593 1
C C4 1 0.60058504 0.85569055 0.08121052 1
C C5 1 0.59896226 0.85242064 0.33776511 1
| -154.261033 |
5,544 | C-126163-8054-42 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48057000
_cell_length_b 3.68693000
_cell_length_c 4.21924000
_cell_angle_alpha 75.16962000
_cell_angle_beta 89.88579000
_cell_angle_gamma 70.42786000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 34.99819433
_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 -0.30496647 0.10907057 0.80430667 1
C C1 1 0.65606676 0.18060183 0.43893787 1
C C2 1 1.11681979 0.26555668 0.93537410 1
C C3 1 0.43600072 0.62548376 0.23249134 1
C C4 1 0.23453782 0.02338580 0.30813285 1
C C5 1 -0.08312983 0.66367667 0.01060218 1
| -154.308998 |
5,998 | C-141031-4766-12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48749000
_cell_length_b 3.51729000
_cell_length_c 4.30473000
_cell_angle_alpha 114.09146000
_cell_angle_beta 106.78789000
_cell_angle_gamma 90.01677000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 32.61467063
_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 0.23368757 0.40872931 0.17800874 1
C C1 1 0.73350324 0.15845483 0.17796216 1
C C2 1 0.90054471 1.07538737 0.51133337 1
C C3 1 0.56741808 0.74204493 0.84467250 1
C C4 1 0.06723374 0.49177046 0.84462592 1
C C5 1 0.40037661 0.82511240 0.51130130 1
| -154.546688 |
3,076 | C-172933-8739-38 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42912000
_cell_length_b 3.01297000
_cell_length_c 6.41069000
_cell_angle_alpha 76.21641000
_cell_angle_beta 100.76846000
_cell_angle_gamma 81.24186000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.80294354
_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 0.48428359 -0.11862277 0.90128756 1
C C1 1 0.15316410 0.87272357 0.23597757 1
C C2 1 0.81834793 0.87881334 0.56874193 1
C C3 1 0.37376088 -0.11826278 0.67931968 1
C C4 1 0.70966905 0.87253937 0.34765856 1
C C5 1 1.04173505 0.87732447 1.01343261 1
| -154.440868 |
7,951 | C-170904-2880-12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43062000
_cell_length_b 5.65596000
_cell_length_c 7.01046000
_cell_angle_alpha 73.25439000
_cell_angle_beta 69.53680000
_cell_angle_gamma 90.04359000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 85.91048300
_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 0.66122472 0.72397481 0.84936520 1
C C1 1 1.32789139 1.05730815 0.18269853 1
C C2 1 -0.17204365 0.55788039 0.18269659 1
C C3 1 0.49462302 -0.10878628 0.51602992 1
C C4 1 0.60510903 0.44809307 0.40499557 1
C C5 1 1.16128969 0.22454706 0.84936325 1
C C6 1 0.27177570 0.78142641 0.73832891 1
C C7 1 1.10518272 -0.05263931 0.40497461 1
C C8 1 0.43851606 0.61402735 1.07164127 1
C C9 1 -0.00544194 0.39064148 0.51603187 1
C C10 1 -0.22815061 0.28069402 0.73830794 1
C C11 1 0.93844237 0.11475974 0.07166224 1
| -154.447384 |
5,739 | C-28213-8691-25 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48175000
_cell_length_b 3.74409000
_cell_length_c 3.84293000
_cell_angle_alpha 89.94655000
_cell_angle_beta 89.97692000
_cell_angle_gamma 90.00194000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.70808497
_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 0.20290074 0.93720000 0.54547143 1
C C1 1 0.20298733 -0.06223362 0.95619114 1
C C2 1 0.20290648 0.67073540 0.25082580 1
C C3 1 0.70290122 0.44156719 0.25045001 1
C C4 1 0.70301370 0.17513728 0.95577206 1
C C5 1 0.70292673 0.17457395 0.54504746 1
| -154.156475 |
1,750 | C-28240-2315-3 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.65337000
_cell_length_b 6.07923000
_cell_length_c 5.00736000
_cell_angle_alpha 102.76229000
_cell_angle_beta 123.74712000
_cell_angle_gamma 103.39087000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C14
_cell_volume 103.32992234
_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 0.23907529 0.77531230 0.53900431 1
C C1 1 0.84117165 0.63011005 0.24808505 1
C C2 1 1.00074189 0.17506240 0.33734430 1
C C3 1 0.26743507 0.35165757 0.69513906 1
C C4 1 0.80288733 0.37513596 0.74120783 1
C C5 1 0.18348718 0.45445599 -0.09691927 1
C C6 1 0.56478022 0.77561121 0.53958965 1
C C7 1 0.27784458 -0.07994855 0.83010537 1
C C8 1 0.52561394 0.62863857 0.24908465 1
C C9 1 0.66283672 0.45558482 0.90184333 1
C C10 1 0.53595026 0.19695044 0.38417518 1
C C11 1 1.14067406 0.09384381 0.17642933 1
C C12 1 0.96269905 0.91946785 0.83018810 1
C C13 1 0.61993787 0.09369096 0.17653072 1
| -154.254306 |
4,080 | C-57109-5472-23 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.46177000
_cell_length_b 4.61903000
_cell_length_c 3.45580000
_cell_angle_alpha 92.62991000
_cell_angle_beta 94.67901000
_cell_angle_gamma 68.42184000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 51.20685387
_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 0.54757629 0.57023698 0.86001969 1
C C1 1 1.01562938 0.59758799 0.34867327 1
C C2 1 0.10345547 0.25432102 0.29041087 1
C C3 1 0.22347361 0.73309949 0.60477275 1
C C4 1 0.77244075 0.24329649 0.94729134 1
C C5 1 0.13578296 0.07609861 0.66456741 1
C C6 1 0.46741342 1.08705571 0.00789891 1
C C7 1 0.69142672 0.76015002 1.09277016 1
| -154.112141 |
2,588 | C-106899-908-45 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43170000
_cell_length_b 4.20348000
_cell_length_c 8.53230000
_cell_angle_alpha 84.49002000
_cell_angle_beta 81.68302000
_cell_angle_gamma 90.01120000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 85.88902935
_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 0.30765154 0.69194240 0.92666349 1
C C1 1 1.04897040 0.56720324 0.59339583 1
C C2 1 0.71733593 0.85475850 0.26013315 1
C C3 1 0.30728819 0.35909099 0.92729461 1
C C4 1 0.80764194 0.19192678 0.92668035 1
C C5 1 0.54896525 1.06721357 0.59340289 1
C C6 1 0.80730274 0.85910669 0.92727076 1
C C7 1 0.71710550 0.52196618 0.26003444 1
C C8 1 0.54925927 0.73433679 0.59349583 1
C C9 1 0.21734026 0.35476310 0.26014272 1
C C10 1 0.21711234 0.02196150 0.26003461 1
C C11 1 0.04925825 0.23434796 0.59350851 1
| -154.453785 |
8,931 | C-90841-9811-58 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48475000
_cell_length_b 4.08647000
_cell_length_c 4.67957000
_cell_angle_alpha 83.34710000
_cell_angle_beta 74.61225000
_cell_angle_gamma 89.99912000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 45.48042873
_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 0.80509206 0.74408632 0.09091231 1
C C1 1 0.30396824 0.97059551 0.09320908 1
C C2 1 0.07654952 0.68249526 0.54943884 1
C C3 1 0.13460153 0.03801273 0.43435719 1
C C4 1 0.42276018 0.27643481 0.86041051 1
C C5 1 0.59273688 0.20896470 0.51962478 1
C C6 1 0.64855903 0.56460216 0.40443973 1
C C7 1 -0.07852025 0.50253911 0.86279776 1
| -154.367508 |
5,233 | C-145325-7931-4 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42707000
_cell_length_b 4.21137000
_cell_length_c 6.00907000
_cell_angle_alpha 107.67412000
_cell_angle_beta 94.44922000
_cell_angle_gamma 103.37025000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 56.20698000
_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 0.86271862 0.94095955 0.01172307 1
C C1 1 0.27851938 0.77454198 0.92734806 1
C C2 1 0.52856647 0.27463546 0.67786496 1
C C3 1 0.77848311 0.77507727 0.42645421 1
C C4 1 0.02860849 0.27488735 0.17747849 1
C C5 1 0.61251921 0.44188133 0.25974519 1
C C6 1 0.36265922 0.94129732 0.51109279 1
C C7 1 0.11246229 0.44135344 0.76054404 1
| -154.390571 |
5,387 | C-126165-3752-10 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.51384000
_cell_length_b 4.11094000
_cell_length_c 4.18724000
_cell_angle_alpha 119.37410000
_cell_angle_beta 107.50256000
_cell_angle_gamma 90.06156000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.38346015
_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 0.33596998 0.23722747 0.71970238 1
C C1 1 0.52958839 0.58159109 0.10793366 1
C C2 1 0.52975865 0.91251267 0.10824810 1
C C3 1 -0.27692034 0.25668193 0.49596886 1
C C4 1 0.33631146 0.86844726 0.72005084 1
C C5 1 0.72310756 0.62537368 0.49605516 1
| -154.232444 |
2,048 | C-90849-4956-5 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48784000
_cell_length_b 4.30474000
_cell_length_c 4.30387000
_cell_angle_alpha 99.58989000
_cell_angle_beta 90.02121000
_cell_angle_gamma 106.77708000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 43.45633441
_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 0.60682685 0.38788550 0.09512699 1
C C1 1 0.54368989 0.26263583 0.40726857 1
C C2 1 0.10682685 0.38788550 0.59512699 1
C C3 1 0.35666937 -0.11211272 0.34516442 1
C C4 1 0.85666937 0.88788728 0.84516442 1
C C5 1 0.04368989 0.26263583 0.90726857 1
C C6 1 0.79353242 0.76263760 1.15730599 1
C C7 1 0.29353242 0.76263760 0.65730599 1
| -154.546246 |
6,226 | C-176644-8612-4 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48336000
_cell_length_b 4.26681000
_cell_length_c 6.56623000
_cell_angle_alpha 115.51857000
_cell_angle_beta 112.27534000
_cell_angle_gamma 89.98115000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 56.98565411
_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 0.31354878 0.00464055 0.34115215 1
C C1 1 0.85958973 0.53395783 0.38492475 1
C C2 1 0.14091782 0.72139313 0.66795399 1
C C3 1 1.20963084 0.42275090 0.73525654 1
C C4 1 0.59949801 1.19217925 0.62458820 1
C C5 1 0.72165437 0.94852403 0.74892827 1
C C6 1 0.24831838 0.30334434 0.27398048 1
C C7 1 0.73246136 0.77739091 0.26027463 1
C C8 1 0.47312477 0.46798235 0.00118649 1
C C9 1 0.98026064 0.25834470 1.00813570 1
| -154.406893 |
3,554 | C-194801-7115-28 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48149000
_cell_length_b 6.55335000
_cell_length_c 7.10079000
_cell_angle_alpha 113.91337000
_cell_angle_beta 97.96976000
_cell_angle_gamma 83.26552000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C18
_cell_volume 104.30357814
_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 0.96455108 0.13999037 0.94740022 1
C C1 1 0.47646499 0.01095219 0.29220802 1
C C2 1 0.37837217 0.46933796 0.56344923 1
C C3 1 0.70610602 0.80259459 0.56769885 1
C C4 1 0.84925742 0.89887032 0.83230871 1
C C5 1 1.03546326 0.27442677 0.83498185 1
C C6 1 0.99894191 0.26148698 0.15213379 1
C C7 1 0.54243838 0.57708982 0.12715685 1
C C8 1 0.46527947 0.80189699 0.11599543 1
C C9 1 0.51142670 0.42490125 -0.10198128 1
C C10 1 0.21880700 0.65158187 0.47808144 1
C C11 1 0.56009032 0.01306841 0.51778781 1
C C12 1 0.40948513 0.80121498 0.90166932 1
C C13 1 0.02975056 0.15586775 0.60851734 1
C C14 1 -0.05761547 0.15496662 0.29320634 1
C C15 1 0.43910821 0.56659051 0.78525025 1
C C16 1 0.09738498 0.51944950 0.23048097 1
C C17 1 -0.07514753 0.32244434 0.50570206 1
| -154.093012 |
2,904 | C-53812-2634-25 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46029000
_cell_length_b 3.39775000
_cell_length_c 6.02979000
_cell_angle_alpha 70.64999000
_cell_angle_beta 101.74430000
_cell_angle_gamma 68.71070000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 41.19682294
_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 0.62659456 1.02395596 0.52055233 1
C C1 1 0.40033622 0.87942205 0.92291591 1
C C2 1 0.78772867 0.63477703 0.45230537 1
C C3 1 0.25843999 0.56779351 0.32547099 1
C C4 1 0.01489082 0.77860893 0.04993009 1
C C5 1 0.15617503 0.09084772 0.64742310 1
| -154.158849 |
3,397 | C-130505-1819-38 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42831000
_cell_length_b 5.46235000
_cell_length_c 5.36907000
_cell_angle_alpha 106.78033000
_cell_angle_beta 90.28324000
_cell_angle_gamma 75.11291000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 65.71096194
_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 0.55872264 0.53490884 0.75399588 1
C C1 1 0.66457750 0.35374070 -0.07022270 1
C C2 1 0.05377360 0.54089338 0.62226259 1
C C3 1 0.86700313 1.01095079 0.43139575 1
C C4 1 -0.12270071 0.98384404 0.16061888 1
C C5 1 0.37243878 0.98993940 1.02900602 1
C C6 1 0.27155420 0.17060097 0.85335147 1
C C7 1 0.59457022 0.47033876 0.21693509 1
C C8 1 0.34163787 0.05365513 0.56600470 1
C C9 1 1.06766306 0.51373569 0.35134131 1
| -154.18477 |
2,783 | C-189703-1540-28 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.44947000
_cell_length_b 6.22816000
_cell_length_c 5.22676000
_cell_angle_alpha 117.96679000
_cell_angle_beta 89.98868000
_cell_angle_gamma 113.17360000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 63.05306750
_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 0.38254369 0.89063338 -0.02428213 1
C C1 1 0.15414876 0.16215678 0.89220390 1
C C2 1 0.69763395 0.20495963 0.07875056 1
C C3 1 0.26582000 0.27306419 0.69393424 1
C C4 1 0.60862942 0.61539657 0.46506374 1
C C5 1 0.93168134 0.43818567 0.40316984 1
C C6 1 0.81604197 0.32489576 0.60395505 1
C C7 1 0.84057744 0.84831089 0.78886019 1
C C8 1 0.71869989 0.72703340 0.26304609 1
C C9 1 0.27335224 0.78018083 0.17450553 1
| -154.202803 |
5,554 | C-184044-1943-33 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.31634000
_cell_length_b 3.51304000
_cell_length_c 3.51937000
_cell_angle_alpha 120.23313000
_cell_angle_beta 90.06083000
_cell_angle_gamma 90.09810000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.42508953
_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 0.82428129 0.16697024 0.09839453 1
C C1 1 0.32480307 0.70308681 0.17166556 1
C C2 1 0.15791008 0.47279238 0.40415537 1
C C3 1 0.49042505 0.16791183 0.40321241 1
C C4 1 -0.00947373 0.70288510 -0.13278325 1
C C5 1 0.65745814 0.39829474 0.86687668 1
| -154.395561 |
5,286 | C-152573-9805-36 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04725000
_cell_length_b 4.31256000
_cell_length_c 4.61023000
_cell_angle_alpha 106.42192000
_cell_angle_beta 90.74675000
_cell_angle_gamma 109.08709000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 72.44550820
_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 0.74067080 0.89513659 0.58232399 1
C C1 1 0.36517045 0.22512273 0.96768327 1
C C2 1 0.93921140 0.39688158 0.38689541 1
C C3 1 0.36537394 0.89957221 -0.03071797 1
C C4 1 0.54680528 0.72527444 0.78086129 1
C C5 1 0.12757426 -0.09947573 0.20474898 1
C C6 1 0.12727842 0.22604879 0.20289803 1
C C7 1 0.74355332 0.22618138 0.58423441 1
C C8 1 0.93731249 0.72540723 0.38827303 1
C C9 1 0.54908106 0.39714138 0.77974169 1
| -154.114092 |
2,850 | C-72710-1910-20 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.51278000
_cell_length_b 3.82612000
_cell_length_c 6.27105000
_cell_angle_alpha 73.07060000
_cell_angle_beta 82.94511000
_cell_angle_gamma 83.21086000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 57.02540838
_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 0.07807399 0.72651907 0.44337944 1
C C1 1 0.04120243 0.98269319 0.25190792 1
C C2 1 0.28860829 0.36854647 0.41987900 1
C C3 1 0.87075244 0.82318757 0.65001451 1
C C4 1 0.24896620 -0.11389378 1.04530405 1
C C5 1 0.83241567 0.34114184 0.27508588 1
C C6 1 0.80613510 0.47735941 0.85005073 1
C C7 1 0.78524957 0.63900299 1.05196505 1
C C8 1 0.33521400 1.07053401 0.64319841 1
C C9 1 0.30887360 0.23189493 0.84540449 1
| -154.144718 |
5,051 | C-176656-6648-28 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46886000
_cell_length_b 3.37286000
_cell_length_c 6.10817000
_cell_angle_alpha 121.55397000
_cell_angle_beta 78.38352000
_cell_angle_gamma 111.44792000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 40.33846054
_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 0.11985528 0.75522482 0.43956625 1
C C1 1 0.70626022 0.05229061 0.56399796 1
C C2 1 0.27520609 0.58551697 -0.03918786 1
C C3 1 0.89699532 0.23378912 0.35988530 1
C C4 1 0.31108728 0.93723840 0.23535447 1
C C5 1 0.74786291 0.40768838 0.83804907 1
| -154.146486 |
9,487 | C-148260-6843-16 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45822000
_cell_length_b 7.03448000
_cell_length_c 5.78851000
_cell_angle_alpha 76.19922000
_cell_angle_beta 88.12812000
_cell_angle_gamma 72.67826000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 92.71895144
_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 0.43316058 0.81390125 0.79452615 1
C C1 1 0.56365773 0.58759489 0.85844119 1
C C2 1 0.47190300 -0.01071776 0.58465835 1
C C3 1 0.75187837 0.85275559 0.17008537 1
C C4 1 0.54925685 -0.00559173 0.32777302 1
C C5 1 0.94965073 0.13276561 0.87589846 1
C C6 1 1.34962241 0.21705242 0.18808031 1
C C7 1 0.89046000 0.12014408 0.62881574 1
C C8 1 0.14550565 0.48112491 0.78200652 1
C C9 1 0.55936644 0.54434368 0.13453648 1
C C10 1 0.75303737 0.32341548 0.24356440 1
C C11 1 0.34927418 0.24514761 0.92501594 1
C C12 1 0.12316990 0.46144579 0.51830397 1
C C13 1 0.21561626 0.90937583 1.00231932 1
C C14 1 0.98059566 0.61989234 0.24854437 1
C C15 1 0.72380106 0.33512432 0.49089971 1
| -154.109801 |
4,112 | C-80166-8785-35 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45458000
_cell_length_b 4.19544000
_cell_length_c 5.52380000
_cell_angle_alpha 61.45448000
_cell_angle_beta 102.87758000
_cell_angle_gamma 90.02651000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 48.33765075
_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 0.40676900 0.68374837 0.74040248 1
C C1 1 0.66754293 0.08533835 0.26245103 1
C C2 1 1.13584133 0.94394422 0.20007056 1
C C3 1 0.84229578 -0.07830868 0.60947542 1
C C4 1 0.11239446 0.66194972 0.15018921 1
C C5 1 0.58070991 0.52065785 0.08795303 1
C C6 1 0.37746691 0.37672210 0.68109683 1
C C7 1 0.87286689 0.22838478 0.66924354 1
| -154.16321 |
6,880 | C-96678-2884-30 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48110000
_cell_length_b 3.68676000
_cell_length_c 4.21180000
_cell_angle_alpha 104.60161000
_cell_angle_beta 89.97603000
_cell_angle_gamma 70.41616000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 34.97257173
_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 0.29341894 0.49043950 0.59524777 1
C C1 1 0.49250293 0.09216945 0.67019469 1
C C2 1 0.07040392 -0.06464101 0.80128187 1
C C3 1 0.81230490 0.45294769 0.37270217 1
C C4 1 0.61477028 0.85110481 0.29775525 1
C C5 1 0.03661233 0.00786594 0.16659114 1
| -154.306105 |
3,406 | C-102783-2912-60 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.59884000
_cell_length_b 4.74862000
_cell_length_c 6.85217000
_cell_angle_alpha 80.20393000
_cell_angle_beta 93.92484000
_cell_angle_gamma 110.38065000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C18
_cell_volume 108.16395069
_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 0.70749997 0.45372763 0.80522607 1
C C1 1 0.26455913 0.24635633 0.76349979 1
C C2 1 0.81127539 0.37001693 0.46928044 1
C C3 1 0.27303148 0.92307916 0.79646694 1
C C4 1 0.29779468 0.14488401 0.21257670 1
C C5 1 0.81961716 0.60220002 0.59956858 1
C C6 1 0.47035325 0.66789053 0.50929417 1
C C7 1 0.61393084 0.75848739 0.30313516 1
C C8 1 0.18984291 0.33129245 0.53680717 1
C C9 1 1.12630981 0.32661848 0.09002525 1
C C10 1 0.04275546 0.60915189 0.11257923 1
C C11 1 -0.12845461 0.71987699 0.91807969 1
C C12 1 0.36867267 0.14904500 0.44233958 1
C C13 1 0.42456828 -0.10976179 0.13990723 1
C C14 1 0.81682290 0.57793030 0.28245935 1
C C15 1 0.94403980 0.24723983 0.89478419 1
C C16 1 0.63106663 0.93289554 0.93523312 1
C C17 1 0.24616843 0.84019061 0.58560613 1
| -154.108126 |
2,515 | C-47674-9528-8 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20845000
_cell_length_b 3.32216000
_cell_length_c 4.85473000
_cell_angle_alpha 77.30008000
_cell_angle_beta 89.91922000
_cell_angle_gamma 62.66205000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 58.42947123
_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 0.04104209 1.05392350 0.94315266 1
C C1 1 0.04102024 1.05389367 0.44312185 1
C C2 1 0.70769312 0.05338122 0.44312538 1
C C3 1 0.54103529 0.05391057 0.69312140 1
C C4 1 0.70770640 1.05330839 0.94316546 1
C C5 1 0.20772145 1.05332528 0.19316501 1
C C6 1 0.54104857 0.05383774 0.19316148 1
C C7 1 0.20769960 0.05329546 0.69313420 1
| -154.445169 |
4,354 | C-9626-8169-46 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45371000
_cell_length_b 4.77523000
_cell_length_c 6.16793000
_cell_angle_alpha 96.16836000
_cell_angle_beta 89.96442000
_cell_angle_gamma 104.96619000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 69.38640090
_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 0.26602811 0.55209029 0.56765412 1
C C1 1 0.09225190 0.20589384 0.52809236 1
C C2 1 1.00303207 1.02670176 0.71847286 1
C C3 1 0.39971695 0.82651592 0.00430686 1
C C4 1 0.69319277 0.40463405 0.24314103 1
C C5 1 0.67047445 0.36259093 1.00308759 1
C C6 1 0.53129593 0.08332745 0.86730150 1
C C7 1 0.28361041 0.58499727 0.32657680 1
C C8 1 0.42383650 0.86866419 0.24430322 1
C C9 1 0.80953386 0.64666185 0.91986740 1
C C10 1 -0.16951400 0.68250488 0.67935107 1
C C11 1 0.56238075 0.14844338 0.37998087 1
| -154.256634 |
833 | C-27811-15-35 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05031000
_cell_length_b 4.60405000
_cell_length_c 6.28455000
_cell_angle_alpha 95.53689000
_cell_angle_beta 100.32959000
_cell_angle_gamma 105.11751000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C22
_cell_volume 137.19642774
_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 0.50614449 0.07858595 0.02496310 1
C C1 1 0.13005067 0.60788807 0.20083954 1
C C2 1 0.98150987 0.11334034 0.41585569 1
C C3 1 0.00248944 1.02442488 0.63716490 1
C C4 1 0.41333099 0.77493943 0.56175416 1
C C5 1 0.34731115 -0.10815707 0.34371028 1
C C6 1 0.01680498 0.53112250 0.76060165 1
C C7 1 0.33529967 0.27555445 0.99327626 1
C C8 1 0.00245737 0.66104406 0.98124964 1
C C9 1 0.69376261 0.01758269 0.68680706 1
C C10 1 0.26525708 0.20442861 0.38028163 1
C C11 1 0.77765549 0.29768933 0.40022346 1
C C12 1 0.83150720 0.82277901 0.02736409 1
C C13 1 0.21648562 0.32351588 0.76671579 1
C C14 1 0.10343149 0.74840802 0.60402588 1
C C15 1 0.80118050 0.84337764 0.25516502 1
C C16 1 0.42852477 0.42761924 0.59718912 1
C C17 1 0.25759586 0.36001856 0.18156917 1
C C18 1 0.71202340 0.33677476 0.62656295 1
C C19 1 0.91588779 0.59790101 0.35333141 1
C C20 1 0.67743953 0.98543762 0.90908316 1
C C21 1 0.58019032 1.01206104 0.24814894 1
| -154.069538 |
653 | C-102873-2379-38 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.26687000
_cell_length_b 3.42468000
_cell_length_c 4.73955000
_cell_angle_alpha 114.61923000
_cell_angle_beta 89.98736000
_cell_angle_gamma 90.17194000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 48.20550492
_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 0.01708760 1.04085628 0.90982463 1
C C1 1 0.73603916 0.23613396 0.74412818 1
C C2 1 0.23515513 0.70508199 0.38007014 1
C C3 1 0.16756581 0.23666117 0.24396719 1
C C4 1 0.38852712 0.89967249 0.71402193 1
C C5 1 0.66679745 0.70417437 0.88002410 1
C C6 1 0.51676508 -0.09969240 0.21426852 1
C C7 1 0.88893546 1.04102743 0.41012310 1
| -154.188785 |
8,725 | C-96694-8817-15 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.58938000
_cell_length_b 4.43675000
_cell_length_c 4.69439000
_cell_angle_alpha 57.49156000
_cell_angle_beta 70.54642000
_cell_angle_gamma 73.25609000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 58.88376324
_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 0.35433991 0.72362557 0.38101530 1
C C1 1 0.78843934 0.99747093 0.83946128 1
C C2 1 0.21351693 0.11852846 0.24630725 1
C C3 1 0.76545374 0.64334794 0.16899275 1
C C4 1 1.01472105 0.55135280 0.43692623 1
C C5 1 0.60207152 0.63168431 0.64919715 1
C C6 1 0.57177441 0.00950216 0.60463320 1
C C7 1 0.79755430 0.26552062 0.21293648 1
C C8 1 0.58067617 0.27728232 0.97847455 1
C C9 1 0.15481193 0.15662160 0.57151730 1
| -154.155319 |
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