material_id
stringlengths 12
16
| cif
stringlengths 939
1.86k
| energy_per_atom
float64 -154.56
-154.07
| spacegroup.number
int64 1
229
| spacegroup.number.conv
int64 1
229
| cif.conv
stringlengths 743
4.03k
| atomic_numbers
sequencelengths 6
24
| natoms
int64 6
24
| positions
sequencelengths 6
24
| cell
sequencelengths 3
3
| pbc
sequencelengths 3
3
|
|---|---|---|---|---|---|---|---|---|---|---|
C-92160-9421-19 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.28224000
_cell_length_b 3.64210000
_cell_length_c 5.23874000
_cell_angle_alpha 52.62387000
_cell_angle_beta 64.11607000
_cell_angle_gamma 65.08558000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.69120087
_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 0.53313050 0.91518002 0.26198723 1
C C1 1 0.03619892 0.85432490 0.76204141 1
C C2 1 0.84627715 0.06744115 0.95079999 1
C C3 1 0.34196381 0.50972864 0.45311648 1
C C4 1 0.34400140 1.12759449 0.45130510 1
C C5 1 1.03816221 0.47223119 0.76024359 1
| -154.128852 | 2 | 2 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.28224000
_cell_length_b 3.64210000
_cell_length_c 4.18860842
_cell_angle_alpha 96.33187295
_cell_angle_beta 100.35215150
_cell_angle_gamma 114.91442000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.69120087
_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 0.34342667 0.42053695 0.34440638 1.0
C C1 1 0.84649509 0.98133788 0.84435220 1.0
C C2 1 0.65657333 0.57946305 0.65559362 1.0
C C3 1 0.15225998 0.63485907 0.15327713 1.0
C C4 1 0.15350491 0.01866212 0.15564780 1.0
C C5 1 0.84774002 0.36514093 0.84672287 1.0
| [
6,
6,
6,
6,
6,
6
] | 6 | [
[
0.5331305,
0.91518002,
0.26198723
],
[
0.03619892,
0.8543249,
0.76204141
],
[
0.84627715,
0.06744115,
0.95079999
],
[
0.34196381,
0.50972864,
0.45311648
],
[
0.3440014,
0.1275944899999999,
0.4513051
],
[
0.038162210000000085,
0.47223119,
0.76024359
]
] | [
[
2.95296652114124,
0,
1.4328601266763625
],
[
0.6325701254273386,
2.8242856121775324,
2.21091796031961
],
[
0,
0,
5.23874
]
] | [
true,
true,
true
] |
C-75999-4861-8 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43255000
_cell_length_b 4.31062000
_cell_length_c 6.11025000
_cell_angle_alpha 73.84051000
_cell_angle_beta 81.44792000
_cell_angle_gamma 102.15589000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 58.67496139
_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 0.27079370 -0.00369753 0.80483312 1
C C1 1 0.77194959 0.74799796 0.55361844 1
C C2 1 0.77210478 0.24828390 1.05345617 1
C C3 1 0.77294045 0.41519467 0.21925963 1
C C4 1 0.77229052 0.91403699 0.71991655 1
C C5 1 0.27175078 0.16332570 0.97059152 1
C C6 1 0.27198062 0.66372175 0.47035739 1
C C7 1 0.27149685 0.49754925 0.30411157 1
| -154.466139 | 2 | 2 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42713730
_cell_length_b 2.42689973
_cell_length_c 3.05079011
_cell_angle_alpha 76.78855386
_cell_angle_beta 70.74229461
_cell_angle_gamma 60.15084290
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C2
_cell_volume 14.66874035
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.66635363 0.16595423 0.50025497 1.0
C C1 1 0.33364637 0.83404577 0.49974503 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6
] | 8 | [
[
0.2707937,
0.99630247,
0.80483312
],
[
0.77194959,
0.74799796,
0.55361844
],
[
0.77210478,
0.2482839,
0.053456170000000025
],
[
0.77294045,
0.41519467,
0.21925963
],
[
0.77229052,
0.91403699,
0.71991655
],
[
0.27175078,
0.1633257,
0.97059152
],
[
0.27198062,
0.66372175,
0.47035739
],
[
0.27149685,
0.49754925,
0.30411157
]
] | [
[
2.4055027218971037,
0,
0.36174045591504767
],
[
-1.0983140521315196,
3.991976538184213,
1.1996976060146292
],
[
0,
0,
6.11025
]
] | [
true,
true,
true
] |
C-136223-1797-41 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48397000
_cell_length_b 3.92581000
_cell_length_c 6.87519000
_cell_angle_alpha 66.19638000
_cell_angle_beta 90.03405000
_cell_angle_gamma 71.56911000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 57.55626499
_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 0.62222168 0.15349802 0.84777274 1
C C1 1 0.82366846 0.74591799 0.67578362 1
C C2 1 0.20715770 -0.01600812 0.98501124 1
C C3 1 0.80643677 0.78066472 0.44523537 1
C C4 1 0.41308263 0.56839601 0.80162904 1
C C5 1 0.43244604 0.53253818 0.03233908 1
C C6 1 0.06297041 0.26973523 0.12033740 1
C C7 1 0.17581485 0.04364063 0.35693321 1
C C8 1 1.03371489 0.32975283 0.49202113 1
C C9 1 0.61819069 0.16097570 0.62899556 1
| -154.233626 | 12 | 12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.44887680
_cell_length_b 2.48397000
_cell_length_c 6.87519000
_cell_angle_alpha 90.00000000
_cell_angle_beta 115.19011297
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C20
_cell_volume 115.11255042
_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 0.00201549 0.00000000 0.10938859 1.0
C C1 1 0.70580551 0.50000000 0.93739947 1.0
C C2 1 0.58676856 0.00000000 0.24662709 1.0
C C3 1 0.68843214 0.50000000 0.70685122 1.0
C C4 1 0.79419449 0.00000000 0.06260053 1.0
C C5 1 0.31156786 0.50000000 0.29314878 1.0
C C6 1 0.44389689 0.00000000 0.38195325 1.0
C C7 1 0.55610311 0.00000000 0.61804675 1.0
C C8 1 0.41323144 0.00000000 0.75337291 1.0
C C9 1 0.49798451 0.50000000 0.89061141 1.0
C C10 1 0.50201549 0.50000000 0.10938859 1.0
C C11 1 0.20580551 0.00000000 0.93739947 1.0
C C12 1 0.08676856 0.50000000 0.24662709 1.0
C C13 1 0.18843214 0.00000000 0.70685122 1.0
C C14 1 0.29419449 0.50000000 0.06260053 1.0
C C15 1 0.81156786 0.00000000 0.29314878 1.0
C C16 1 0.94389689 0.50000000 0.38195325 1.0
C C17 1 0.05610311 0.50000000 0.61804675 1.0
C C18 1 0.91323144 0.50000000 0.75337291 1.0
C C19 1 0.99798451 0.00000000 0.89061141 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 10 | [
[
0.62222168,
0.15349802,
0.84777274
],
[
0.82366846,
0.74591799,
0.67578362
],
[
0.2071577,
0.98399188,
0.98501124
],
[
0.80643677,
0.78066472,
0.44523537
],
[
0.41308263,
0.56839601,
0.80162904
],
[
0.43244604,
0.53253818,
0.03233908
],
[
0.06297041,
0.26973523,
0.1203374
],
[
0.17581485,
0.04364063,
0.35693321
],
[
0.03371488999999994,
0.32975283,
0.49202113
],
[
0.61819069,
0.1609757,
0.62899556
]
] | [
[
2.483969561362956,
0,
-0.001476185056564862
],
[
1.2421281355573959,
3.3702462109463873,
1.5844690999064093
],
[
0,
0,
6.87519
]
] | [
true,
true,
true
] |
C-106833-6336-38 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47381000
_cell_length_b 4.28124000
_cell_length_c 4.80173000
_cell_angle_alpha 90.02054000
_cell_angle_beta 120.99542000
_cell_angle_gamma 89.98058000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 43.59333240
_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 0.70086284 0.13633178 0.12554689 1
C C1 1 0.07451139 0.13625113 0.49957582 1
C C2 1 0.07440603 0.30290034 -0.00042437 1
C C3 1 0.57451139 0.63625113 0.49957582 1
C C4 1 1.20086284 0.63633178 0.12554689 1
C C5 1 0.70075748 0.30298099 0.62554671 1
C C6 1 0.20075748 0.80298099 0.62554671 1
C C7 1 0.57440603 0.80290034 -0.00042437 1
| -154.519929 | 194 | 194 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47286547
_cell_length_b 2.47286547
_cell_length_c 4.11608376
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C4
_cell_volume 21.79795814
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.66666667 0.33333333 0.06298554 1.0
C C1 1 0.66666667 0.33333333 0.43701446 1.0
C C2 1 0.33333333 0.66666667 0.93701446 1.0
C C3 1 0.33333333 0.66666667 0.56298554 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6
] | 8 | [
[
0.70086284,
0.13633178,
0.12554689
],
[
0.07451139,
0.13625113,
0.49957582
],
[
0.07440603,
0.30290034,
0.99957563
],
[
0.57451139,
0.63625113,
0.49957582
],
[
0.2008628400000001,
0.63633178,
0.12554689
],
[
0.70075748,
0.30298099,
0.62554671
],
[
0.20075748,
0.80298099,
0.62554671
],
[
0.57440603,
0.80290034,
0.99957563
]
] | [
[
2.120570880441123,
0,
-1.273936834040511
],
[
0.0007707912849859431,
4.281239655510737,
-0.001534784384883949
],
[
0,
0,
4.80173
]
] | [
true,
true,
true
] |
C-90849-4956-27 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48743000
_cell_length_b 4.30129000
_cell_length_c 4.30391000
_cell_angle_alpha 80.46422000
_cell_angle_beta 89.94857000
_cell_angle_gamma 106.74786000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 43.42794725
_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 0.29805722 0.37897364 0.67898665 1
C C1 1 0.79785960 0.37899875 0.17899596 1
C C2 1 0.54807685 0.87897930 0.92921044 1
C C3 1 0.98536937 0.75403577 0.11630279 1
C C4 1 0.48545167 0.75401510 0.61629469 1
C C5 1 0.73537304 0.25403915 0.86608310 1
C C6 1 0.23517170 0.25402396 0.36607428 1
C C7 1 1.04809815 0.87897713 0.42920687 1
| -154.542366 | 227 | 227 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.51498406
_cell_length_b 3.51498406
_cell_length_c 3.51498406
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 43.42802490
_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 0.25000000 0.25000000 0.75000000 1.0
C C1 1 0.50000000 0.50000000 0.50000000 1.0
C C2 1 0.25000000 0.75000000 0.25000000 1.0
C C3 1 0.50000000 0.00000000 0.00000000 1.0
C C4 1 0.75000000 0.25000000 0.25000000 1.0
C C5 1 0.00000000 0.50000000 0.00000000 1.0
C C6 1 0.75000000 0.75000000 0.75000000 1.0
C C7 1 0.00000000 0.00000000 0.50000000 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6
] | 8 | [
[
0.29805722,
0.37897364,
0.67898665
],
[
0.7978596,
0.37899875,
0.17899596
],
[
0.54807685,
0.8789793,
0.92921044
],
[
0.98536937,
0.75403577,
0.11630279
],
[
0.48545167,
0.7540151,
0.61629469
],
[
0.73537304,
0.25403915,
0.8660831
],
[
0.2351717,
0.25402396,
0.36607428
],
[
0.04809814999999995,
0.87897713,
0.42920687
]
] | [
[
2.487428997905619,
0,
0.0022327736668899816
],
[
-1.240102003873661,
4.05653686972494,
0.7125667047025903
],
[
0,
0,
4.30391
]
] | [
true,
true,
true
] |
C-34613-7933-19 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47392000
_cell_length_b 4.11760000
_cell_length_c 4.28208000
_cell_angle_alpha 90.00233000
_cell_angle_beta 90.00190000
_cell_angle_gamma 90.00297000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 43.61989164
_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 0.36592400 1.05912656 0.81532995 1
C C1 1 0.86531153 0.68401738 0.31515669 1
C C2 1 -0.13405922 0.18407779 -0.01799932 1
C C3 1 0.86553141 0.05907796 0.31532235 1
C C4 1 0.36553816 0.68406873 0.81516327 1
C C5 1 0.36554309 0.18402343 0.48200175 1
C C6 1 0.86554227 0.55911905 0.98182947 1
C C7 1 0.36531417 0.55907451 0.48183254 1
| -154.525663 | 194 | 194 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47267513
_cell_length_b 2.47267513
_cell_length_c 4.11760000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C4
_cell_volume 21.80263128
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.33333333 0.66666667 0.93752960 1.0
C C1 1 0.33333333 0.66666667 0.56247040 1.0
C C2 1 0.66666667 0.33333333 0.06247040 1.0
C C3 1 0.66666667 0.33333333 0.43752960 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6
] | 8 | [
[
0.365924,
0.05912655999999994,
0.81532995
],
[
0.86531153,
0.68401738,
0.31515669
],
[
0.86594078,
0.18407779,
0.98200068
],
[
0.86553141,
0.05907796,
0.31532235
],
[
0.36553816,
0.68406873,
0.81516327
],
[
0.36554309,
0.18402343,
0.48200175
],
[
0.86554227,
0.55911905,
0.98182947
],
[
0.36531417,
0.55907451,
0.48183254
]
] | [
[
2.473919998639754,
0,
-0.00008203829390387567
],
[
-0.00021344661429723084,
4.117599991063003,
-0.0001674470280164113
],
[
0,
0,
4.28208
]
] | [
true,
true,
true
] |
C-113034-7981-32 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47546000
_cell_length_b 4.78994000
_cell_length_c 4.79740000
_cell_angle_alpha 51.75103000
_cell_angle_beta 89.98586000
_cell_angle_gamma 89.95778000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 44.67277173
_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 0.46680910 1.02656110 0.33229266 1
C C1 1 0.46683127 0.06310455 0.62918322 1
C C2 1 0.96691144 0.44857127 0.75539626 1
C C3 1 -0.03320702 0.64134941 0.20633883 1
C C4 1 0.96666398 0.27109020 0.57634359 1
C C5 1 0.46679395 0.69384378 0.99869043 1
C C6 1 0.46684879 0.39572945 0.96294224 1
C C7 1 0.96699980 0.81876273 0.38540448 1
| -154.408753 | 65 | 65 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18408669
_cell_length_b 8.62615572
_cell_length_c 2.47546000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 89.34574632
_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 0.68463038 0.16635866 0.50000000 1.0
C C1 1 0.81536962 0.33364134 0.50000000 1.0
C C2 1 0.18517710 0.08891554 0.00000000 1.0
C C3 1 0.31482290 0.41108446 0.00000000 1.0
C C4 1 0.68517710 0.41108446 0.00000000 1.0
C C5 1 0.18463038 0.33364134 0.50000000 1.0
C C6 1 0.31536962 0.16635866 0.50000000 1.0
C C7 1 0.81482290 0.08891554 0.00000000 1.0
C C8 1 0.18463038 0.66635866 0.50000000 1.0
C C9 1 0.31536962 0.83364134 0.50000000 1.0
C C10 1 0.68517710 0.58891554 0.00000000 1.0
C C11 1 0.81482290 0.91108446 0.00000000 1.0
C C12 1 0.18517710 0.91108446 0.00000000 1.0
C C13 1 0.68463038 0.83364134 0.50000000 1.0
C C14 1 0.81536962 0.66635866 0.50000000 1.0
C C15 1 0.31482290 0.58891554 0.00000000 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6
] | 8 | [
[
0.4668091,
0.026561099999999893,
0.33229266
],
[
0.46683127,
0.06310455,
0.62918322
],
[
0.96691144,
0.44857127,
0.75539626
],
[
0.96679298,
0.64134941,
0.20633883
],
[
0.96666398,
0.2710902,
0.57634359
],
[
0.46679395,
0.69384378,
0.99869043
],
[
0.46684879,
0.39572945,
0.96294224
],
[
0.9669998,
0.81876273,
0.38540448
]
] | [
[
2.4754599246159494,
0,
0.0006109176686686854
],
[
0.002797782523416966,
3.76167324794032,
2.965355248826533
],
[
0,
0,
4.7974
]
] | [
true,
true,
true
] |
C-184054-4402-46 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47995000
_cell_length_b 3.68752000
_cell_length_c 4.89646000
_cell_angle_alpha 93.01804000
_cell_angle_beta 120.41969000
_cell_angle_gamma 109.62088000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 34.97793709
_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 0.17660244 0.21562813 0.18734138 1
C C1 1 1.05306211 0.81825923 0.26296068 1
C C2 1 0.22469524 0.30460149 0.69163966 1
C C3 1 0.79511116 0.85885902 0.48504762 1
C C4 1 0.67270400 0.46207735 0.56132042 1
C C5 1 0.62407665 0.37240108 1.05642444 1
| -154.316413 | 12 | 12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.94681022
_cell_length_b 2.47995000
_cell_length_c 4.22241199
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.91063568
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 69.95588638
_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 0.93783665 0.50000000 0.31301048 1.0
C C1 1 0.23915220 0.00000000 0.38862978 1.0
C C2 1 0.98232333 0.00000000 0.81730876 1.0
C C3 1 0.26084780 0.50000000 0.61137022 1.0
C C4 1 0.06216335 0.50000000 0.68698952 1.0
C C5 1 0.01767667 0.00000000 0.18269124 1.0
C C6 1 0.43783665 0.00000000 0.31301048 1.0
C C7 1 0.73915220 0.50000000 0.38862978 1.0
C C8 1 0.48232333 0.50000000 0.81730876 1.0
C C9 1 0.76084780 0.00000000 0.61137022 1.0
C C10 1 0.56216335 0.00000000 0.68698952 1.0
C C11 1 0.51767667 0.50000000 0.18269124 1.0
| [
6,
6,
6,
6,
6,
6
] | 6 | [
[
0.17660244,
0.21562813,
0.18734138
],
[
0.05306210999999994,
0.81825923,
0.26296068
],
[
0.22469524,
0.30460149,
0.69163966
],
[
0.79511116,
0.85885902,
0.48504762
],
[
0.672704,
0.46207735,
0.56132042
],
[
0.62407665,
0.37240108,
0.05642444000000002
]
] | [
[
2.1385593813716253,
0,
-1.2556734347940197
],
[
-1.5499157459158657,
3.3403399482044085,
-0.19414932755957562
],
[
0,
0,
4.89646
]
] | [
true,
true,
true
] |
C-73649-6461-1 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45682000
_cell_length_b 3.66566000
_cell_length_c 6.40418000
_cell_angle_alpha 74.60503000
_cell_angle_beta 90.06010000
_cell_angle_gamma 109.65570000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 52.11770510
_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 0.75635602 0.39917389 0.24995768 1
C C1 1 1.10219715 1.09366739 0.59070988 1
C C2 1 -0.14805047 0.59473811 0.01347537 1
C C3 1 0.47815434 0.84845683 0.67695668 1
C C4 1 0.20518051 0.29626394 0.35519700 1
C C5 1 0.69961751 0.28829915 0.87511121 1
C C6 1 0.25498515 0.39995453 0.72942695 1
C C7 1 0.47348839 -0.16012284 0.92583282 1
| -154.28619 | 12 | 12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.90413670
_cell_length_b 2.45682000
_cell_length_c 6.40418000
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.35117522
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 104.23552837
_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 0.72413278 0.50000000 0.44738034 1.0
C C1 1 0.87688603 0.00000000 0.78813254 1.0
C C2 1 0.62311397 0.50000000 0.21186746 1.0
C C3 1 0.49949131 0.00000000 0.87437934 1.0
C C4 1 0.77586722 0.00000000 0.55261966 1.0
C C5 1 0.77957015 0.50000000 0.07253387 1.0
C C6 1 0.72042985 0.00000000 0.92746613 1.0
C C7 1 0.50050869 0.00000000 0.12562066 1.0
C C8 1 0.22413278 0.00000000 0.44738034 1.0
C C9 1 0.37688603 0.50000000 0.78813254 1.0
C C10 1 0.12311397 0.00000000 0.21186746 1.0
C C11 1 0.99949131 0.50000000 0.87437934 1.0
C C12 1 0.27586722 0.50000000 0.55261966 1.0
C C13 1 0.27957015 0.00000000 0.07253387 1.0
C C14 1 0.22042985 0.50000000 0.92746613 1.0
C C15 1 0.00050869 0.50000000 0.12562066 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6
] | 8 | [
[
0.75635602,
0.39917389,
0.24995768
],
[
0.10219715000000007,
0.09366739000000002,
0.59070988
],
[
0.85194953,
0.59473811,
0.01347537
],
[
0.47815434,
0.84845683,
0.67695668
],
[
0.20518051,
0.29626394,
0.355197
],
[
0.69961751,
0.28829915,
0.87511121
],
[
0.25498515,
0.39995453,
0.72942695
],
[
0.47348839,
0.83987716,
0.92583282
]
] | [
[
2.456818648403736,
0,
-0.002577063374961545
],
[
-1.2319878250833796,
3.3124448342870716,
0.9731281797642171
],
[
0,
0,
6.40418
]
] | [
true,
true,
true
] |
C-28258-8310-53 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.57449000
_cell_length_b 3.64462000
_cell_length_c 5.38500000
_cell_angle_alpha 109.12215000
_cell_angle_beta 63.65885000
_cell_angle_gamma 88.85808000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 41.95973438
_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 0.72402020 0.78938185 0.68671331 1
C C1 1 0.91801464 0.38637928 0.49630867 1
C C2 1 0.22126954 0.73341279 0.18783264 1
C C3 1 -0.08215462 1.00171443 0.49610731 1
C C4 1 0.22108674 0.34865914 0.18770772 1
C C5 1 0.40959300 -0.05409319 -0.00302005 1
| -154.07118 | 65 | 65 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.64462000
_cell_length_b 8.95048746
_cell_length_c 2.57449000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 83.98276163
_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 0.50000000 0.07687084 0.00000000 1.0
C C1 1 0.80780025 0.17207316 0.00000000 1.0
C C2 1 0.30780025 0.32792684 0.00000000 1.0
C C3 1 0.19219975 0.17207316 0.00000000 1.0
C C4 1 0.69219975 0.32792684 0.00000000 1.0
C C5 1 0.50000000 0.92312916 0.00000000 1.0
C C6 1 0.00000000 0.57687084 0.00000000 1.0
C C7 1 0.30780025 0.67207316 0.00000000 1.0
C C8 1 0.80780025 0.82792684 0.00000000 1.0
C C9 1 0.69219975 0.67207316 0.00000000 1.0
C C10 1 0.19219975 0.82792684 0.00000000 1.0
C C11 1 0.00000000 0.42312916 0.00000000 1.0
| [
6,
6,
6,
6,
6,
6
] | 6 | [
[
0.7240202,
0.78938185,
0.68671331
],
[
0.91801464,
0.38637928,
0.49630867
],
[
0.22126954,
0.73341279,
0.18783264
],
[
0.91784538,
0.0017144300000000445,
0.49610731
],
[
0.22108674,
0.34865914,
0.18770772
],
[
0.409593,
0.94590681,
0.99697995
]
] | [
[
2.3071755135071377,
0,
1.1423396648865327
],
[
0.6721863517889303,
3.3772747169687367,
-1.1939162194192805
],
[
0,
0,
5.385
]
] | [
true,
true,
true
] |
C-134171-9685-4 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43242000
_cell_length_b 4.20261000
_cell_length_c 9.11955000
_cell_angle_alpha 111.87966000
_cell_angle_beta 94.74723000
_cell_angle_gamma 90.06036000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 86.16154871
_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 0.79880104 0.48367091 1.01911053 1
C C1 1 0.46338323 0.59704725 0.35304166 1
C C2 1 0.05084829 0.68750110 0.68649214 1
C C3 1 0.55103888 0.51974404 0.68578640 1
C C4 1 -0.03661677 0.09704725 0.35304166 1
C C5 1 0.46367974 0.26428991 0.35313003 1
C C6 1 -0.20143764 0.15089169 1.01908268 1
C C7 1 0.96367974 0.76428991 0.35313003 1
C C8 1 0.29856236 0.65089169 1.01908268 1
C C9 1 0.55084829 0.18750110 0.68649214 1
C C10 1 1.05103888 1.01974404 0.68578640 1
C C11 1 0.29880104 0.98367091 1.01911053 1
| -154.453556 | 8 | 8 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20854247
_cell_length_b 2.42899857
_cell_length_c 8.63056464
_cell_angle_alpha 90.00000000
_cell_angle_beta 102.38353930
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 86.17364416
_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 0.42912076 0.50000000 0.98088947 1.0
C C1 1 0.48416890 0.00000000 0.64695834 1.0
C C2 1 0.98967787 0.00000000 0.31350786 1.0
C C3 1 0.15660037 0.50000000 0.31421360 1.0
C C4 1 0.31785011 0.50000000 0.64686997 1.0
C C5 1 0.76263966 0.50000000 0.98091732 1.0
C C6 1 0.92912076 0.00000000 0.98088947 1.0
C C7 1 0.98416890 0.50000000 0.64695834 1.0
C C8 1 0.48967787 0.50000000 0.31350786 1.0
C C9 1 0.65660038 0.00000000 0.31421360 1.0
C C10 1 0.81785011 0.00000000 0.64686997 1.0
C C11 1 0.26263966 0.00000000 0.98091732 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 12 | [
[
0.79880104,
0.48367091,
0.01911053000000007
],
[
0.46338323,
0.59704725,
0.35304166
],
[
0.05084829,
0.6875011,
0.68649214
],
[
0.55103888,
0.51974404,
0.6857864
],
[
0.96338323,
0.09704725,
0.35304166
],
[
0.46367974,
0.26428991,
0.35313003
],
[
0.79856236,
0.15089169,
0.019082679999999907
],
[
0.96367974,
0.76428991,
0.35313003
],
[
0.29856236,
0.65089169,
0.019082679999999907
],
[
0.55084829,
0.1875011,
0.68649214
],
[
0.0510388799999999,
0.019744039999999963,
0.6857864
],
[
0.29880104,
0.98367091,
0.01911053000000007
]
] | [
[
2.4240755947373804,
0,
-0.20130714691390525
],
[
-0.13450238747092783,
3.89757004298529,
-1.5661378227628202
],
[
0,
0,
9.11955
]
] | [
true,
true,
true
] |
C-75997-4752-22 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.66702000
_cell_length_b 4.67672000
_cell_length_c 3.77795000
_cell_angle_alpha 72.37786000
_cell_angle_beta 77.55787000
_cell_angle_gamma 89.56012000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 60.18441415
_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 0.50612528 0.97271164 0.62978225 1
C C1 1 0.66638371 0.26214206 0.46805228 1
C C2 1 0.98004564 -0.05472368 0.14981781 1
C C3 1 0.69256509 0.78373411 0.44243178 1
C C4 1 0.21388938 0.81245201 0.91817798 1
C C5 1 -0.02462263 0.25838611 1.15503356 1
C C6 1 0.21861332 0.50003647 0.91253763 1
C C7 1 0.52904170 0.49525028 0.60085590 1
| -154.208571 | 2 | 2 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.66702000
_cell_length_b 3.77795000
_cell_length_c 4.67672000
_cell_angle_alpha 107.62214000
_cell_angle_beta 89.56012000
_cell_angle_gamma 102.44213000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 60.18441415
_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 0.90678009 0.90632477 0.09448876 1.0
C C1 1 0.06703852 0.06805474 0.38391918 1.0
C C2 1 0.38070045 0.38628921 0.06705344 1.0
C C3 1 0.09321991 0.09367523 0.90551124 1.0
C C4 1 0.61929955 0.61371079 0.93294656 1.0
C C5 1 0.37603218 0.38107346 0.38016323 1.0
C C6 1 0.62396782 0.61892654 0.61983677 1.0
C C7 1 0.93296148 0.93194526 0.61608082 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6
] | 8 | [
[
0.50612528,
0.97271164,
0.62978225
],
[
0.66638371,
0.26214206,
0.46805228
],
[
0.98004564,
0.9452763200000001,
0.14981781
],
[
0.69256509,
0.78373411,
0.44243178
],
[
0.21388938,
0.81245201,
0.91817798
],
[
0.97537737,
0.25838611,
0.1550335599999999
],
[
0.21861332,
0.50003647,
0.91253763
],
[
0.5290417,
0.49525028,
0.6008559
]
] | [
[
3.5808968005530812,
0,
0.7900720120271997
],
[
-0.2756121594428427,
4.448729772870299,
1.4158217769001307
],
[
0,
0,
3.77795
]
] | [
true,
true,
true
] |
C-40095-5757-10 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46366000
_cell_length_b 3.39279000
_cell_length_c 5.28789000
_cell_angle_alpha 93.30115000
_cell_angle_beta 90.00827000
_cell_angle_gamma 111.17178000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 41.13757564
_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 0.23861296 0.60958054 0.37661668 1
C C1 1 0.87193175 0.86774453 0.77748238 1
C C2 1 0.09987667 0.32080657 0.84834881 1
C C3 1 0.27854189 0.68036145 0.65163329 1
C C4 1 0.69308659 0.50857339 0.97459548 1
C C5 1 0.72195424 0.57551272 0.24966415 1
| -154.168415 | 12 | 12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.32757880
_cell_length_b 2.46366000
_cell_length_c 5.28789000
_cell_angle_alpha 90.00000000
_cell_angle_beta 93.54361336
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 82.27532344
_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 0.24167064 0.00000000 0.93652373 1.0
C C1 1 0.11258864 0.50000000 0.53565803 1.0
C C2 1 0.38741136 0.00000000 0.46434197 1.0
C C3 1 0.20628019 0.00000000 0.66150712 1.0
C C4 1 0.29371981 0.50000000 0.33849288 1.0
C C5 1 0.25832936 0.50000000 0.06347627 1.0
C C6 1 0.74167064 0.50000000 0.93652373 1.0
C C7 1 0.61258864 0.00000000 0.53565803 1.0
C C8 1 0.88741136 0.50000000 0.46434197 1.0
C C9 1 0.70628019 0.50000000 0.66150712 1.0
C C10 1 0.79371981 0.00000000 0.33849288 1.0
C C11 1 0.75832936 0.00000000 0.06347627 1.0
| [
6,
6,
6,
6,
6,
6
] | 6 | [
[
0.23861296,
0.60958054,
0.37661668
],
[
0.87193175,
0.86774453,
0.77748238
],
[
0.09987667,
0.32080657,
0.84834881
],
[
0.27854189,
0.68036145,
0.65163329
],
[
0.69308659,
0.50857339,
0.97459548
],
[
0.72195424,
0.57551272,
0.24966415
]
] | [
[
2.4636599743364616,
0,
-0.0003556015521981349
],
[
-1.2253863221430095,
3.157733785285937,
-0.19537063973017624
],
[
0,
0,
5.28789
]
] | [
true,
true,
true
] |
C-28242-4049-23 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21964000
_cell_length_b 2.48028000
_cell_length_c 3.68915000
_cell_angle_alpha 109.67281000
_cell_angle_beta 104.86498000
_cell_angle_gamma 90.00683000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 34.98081560
_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 0.26054255 0.04658454 0.74034665 1
C C1 1 0.48216380 0.56577824 0.77924046 1
C C2 1 0.68876511 0.79063536 0.22519221 1
C C3 1 0.05390996 0.82391460 0.29477764 1
C C4 1 0.55771537 0.36879346 0.38147900 1
C C5 1 0.18464851 0.24554860 0.13762035 1
| -154.309721 | 12 | 12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.94763259
_cell_length_b 2.48028000
_cell_length_c 4.21964000
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.81231630
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 69.96164322
_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 0.25959685 0.00000000 0.11081063 1.0
C C1 1 0.24040315 0.50000000 0.88918937 1.0
C C2 1 0.51717407 0.00000000 0.68258807 1.0
C C3 1 0.48282593 0.00000000 0.31741193 1.0
C C4 1 0.43903068 0.50000000 0.81363780 1.0
C C5 1 0.56096932 0.50000000 0.18636220 1.0
C C6 1 0.75959685 0.50000000 0.11081063 1.0
C C7 1 0.74040315 0.00000000 0.88918937 1.0
C C8 1 0.01717407 0.50000000 0.68258807 1.0
C C9 1 0.98282593 0.50000000 0.31741193 1.0
C C10 1 0.93903068 0.00000000 0.81363780 1.0
C C11 1 0.06096932 0.00000000 0.18636220 1.0
| [
6,
6,
6,
6,
6,
6
] | 6 | [
[
0.26054255,
0.04658454,
0.74034665
],
[
0.4821638,
0.56577824,
0.77924046
],
[
0.68876511,
0.79063536,
0.22519221
],
[
0.05390996,
0.8239146,
0.29477764
],
[
0.55771537,
0.36879346,
0.381479
],
[
0.18464851,
0.2455486,
0.13762035
]
] | [
[
4.078421569914753,
0,
-1.0825152320656186
],
[
-0.22193114227833935,
2.3249386758601465,
-0.8349823950100395
],
[
0,
0,
3.68915
]
] | [
true,
true,
true
] |
C-176639-8613-32 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.44939000
_cell_length_b 6.16201000
_cell_length_c 6.43184000
_cell_angle_alpha 84.81254000
_cell_angle_beta 90.05709000
_cell_angle_gamma 87.49484000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C14
_cell_volume 96.58562857
_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 0.91176388 0.52379743 0.95006353 1
C C1 1 0.91574392 0.48119889 0.72682605 1
C C2 1 0.40123547 0.60388447 0.25911800 1
C C3 1 1.41020074 0.54230665 0.05206597 1
C C4 1 -0.03757790 0.09666349 0.48670392 1
C C5 1 -0.09959266 0.68789655 0.57490710 1
C C6 1 -0.03891825 0.05513653 0.26338056 1
C C7 1 0.45018319 0.21187838 0.54168213 1
C C8 1 0.46452716 -0.01623355 0.95262715 1
C C9 1 0.42999505 0.36703177 0.67085454 1
C C10 1 0.96812253 0.94211906 0.85714934 1
C C11 1 0.89696758 0.64420794 0.35555350 1
C C12 1 0.96803039 0.89084793 0.64013658 1
C C13 1 0.46070942 0.04411934 0.15960812 1
| -154.153014 | 2 | 2 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.44939000
_cell_length_b 6.16201000
_cell_length_c 6.43184000
_cell_angle_alpha 95.18746000
_cell_angle_beta 90.05709000
_cell_angle_gamma 92.50516000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C14
_cell_volume 96.58562857
_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 0.02465894 0.23433045 0.65665851 1.0
C C1 1 0.02067889 0.19173191 0.87989599 1.0
C C2 1 0.53518734 0.31441749 0.34760404 1.0
C C3 1 0.52622207 0.25283967 0.55465608 1.0
C C4 1 0.97932111 0.80826809 0.12010401 1.0
C C5 1 0.03601548 0.39842957 0.03181494 1.0
C C6 1 0.97534106 0.76566955 0.34334149 1.0
C C7 1 0.48623963 0.92241140 0.06503991 1.0
C C8 1 0.46481266 0.68558251 0.65239596 1.0
C C9 1 0.51376037 0.07758860 0.93496009 1.0
C C10 1 0.96830028 0.65265208 0.74957270 1.0
C C11 1 0.03169972 0.34734792 0.25042730 1.0
C C12 1 0.96398452 0.60157043 0.96818506 1.0
C C13 1 0.47377793 0.74716033 0.44534392 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 14 | [
[
0.91176388,
0.52379743,
0.95006353
],
[
0.91574392,
0.48119889,
0.72682605
],
[
0.40123547,
0.60388447,
0.259118
],
[
0.41020074000000006,
0.54230665,
0.05206597
],
[
0.9624221,
0.09666349,
0.48670392
],
[
0.90040734,
0.68789655,
0.5749071
],
[
0.96108175,
0.05513653,
0.26338056
],
[
0.45018319,
0.21187838,
0.54168213
],
[
0.46452716,
0.98376645,
0.95262715
],
[
0.42999505,
0.36703177,
0.67085454
],
[
0.96812253,
0.94211906,
0.85714934
],
[
0.89696758,
0.64420794,
0.3555535
],
[
0.96803039,
0.89084793,
0.64013658
],
[
0.46070942,
0.04411934,
0.15960812
]
] | [
[
2.449388784086361,
0,
-0.002440592538395164
],
[
0.2698927849333319,
6.130833945812967,
0.5571357586875411
],
[
0,
0,
6.43184
]
] | [
true,
true,
true
] |
C-136227-7658-32 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48051000
_cell_length_b 3.68910000
_cell_length_c 4.21835000
_cell_angle_alpha 104.80038000
_cell_angle_beta 90.00178000
_cell_angle_gamma 109.65161000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 34.99009432
_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 0.65817243 0.76642515 0.96555719 1
C C1 1 0.08014453 0.61001808 0.09673951 1
C C2 1 0.53817188 0.52393808 0.59276333 1
C C3 1 0.11679843 0.68111738 0.46187621 1
C C4 1 -0.14067718 0.16467400 0.89044691 1
C C5 1 0.33960921 1.12638151 0.66820484 1
| -154.308493 | 12 | 12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.94845610
_cell_length_b 2.48051000
_cell_length_c 4.21835000
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.73939554
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 69.98018923
_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 0.93999973 0.50000000 0.31360307 1.0
C C1 1 0.01820326 0.00000000 0.18242075 1.0
C C2 1 0.06000027 0.50000000 0.68639693 1.0
C C3 1 0.98179674 0.00000000 0.81757925 1.0
C C4 1 0.24087530 0.00000000 0.38871335 1.0
C C5 1 0.25912470 0.50000000 0.61128665 1.0
C C6 1 0.43999973 0.00000000 0.31360307 1.0
C C7 1 0.51820326 0.50000000 0.18242075 1.0
C C8 1 0.56000027 0.00000000 0.68639693 1.0
C C9 1 0.48179674 0.50000000 0.81757925 1.0
C C10 1 0.74087530 0.50000000 0.38871335 1.0
C C11 1 0.75912470 0.00000000 0.61128665 1.0
| [
6,
6,
6,
6,
6,
6
] | 6 | [
[
0.65817243,
0.76642515,
0.96555719
],
[
0.08014453,
0.61001808,
0.09673951
],
[
0.53817188,
0.52393808,
0.59276333
],
[
0.11679843,
0.68111738,
0.46187621
],
[
0.85932282,
0.164674,
0.89044691
],
[
0.33960921,
0.12638151000000009,
0.66820484
]
] | [
[
2.4805099988029684,
0,
-0.00007706165858655798
],
[
-1.2406736275322914,
3.343963439523336,
-0.9423886008845413
],
[
0,
0,
4.21835
]
] | [
true,
true,
true
] |
C-136255-5449-45 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42991000
_cell_length_b 3.38317000
_cell_length_c 5.81268000
_cell_angle_alpha 83.98003000
_cell_angle_beta 88.87484000
_cell_angle_gamma 66.83227000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.67687478
_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 0.77541275 0.60231249 0.71107779 1
C C1 1 1.10878555 0.93554819 0.37771561 1
C C2 1 0.55193325 0.04852657 0.26635505 1
C C3 1 0.88505465 0.38200333 0.93307626 1
C C4 1 0.44180798 0.26920271 0.04449973 1
C C5 1 0.21871993 0.71502249 0.59961795 1
| -154.440003 | 12 | 12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19669167
_cell_length_b 2.42991000
_cell_length_c 2.98576095
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.84045749
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C4
_cell_volume 29.14180742
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.16590961 0.50000000 0.49929248 1.0
C C1 1 0.83409039 0.50000000 0.50070752 1.0
C C2 1 0.66590961 0.00000000 0.49929248 1.0
C C3 1 0.33409039 0.00000000 0.50070752 1.0
| [
6,
6,
6,
6,
6,
6
] | 6 | [
[
0.77541275,
0.60231249,
0.71107779
],
[
0.1087855499999999,
0.93554819,
0.37771561
],
[
0.55193325,
0.04852657,
0.26635505
],
[
0.88505465,
0.38200333,
0.93307626
],
[
0.44180798,
0.26920271,
0.04449973
],
[
0.21871993,
0.71502249,
0.59961795
]
] | [
[
2.429441478484138,
0,
0.04771488992763654
],
[
1.32430898174048,
3.0929200847877376,
0.35481025759989976
],
[
0,
0,
5.81268
]
] | [
true,
true,
true
] |
C-13665-1988-12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.50195000
_cell_length_b 2.47034000
_cell_length_c 7.78838000
_cell_angle_alpha 89.99846000
_cell_angle_beta 89.63699000
_cell_angle_gamma 90.04280000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 48.13640492
_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 0.71055107 0.86876968 0.65091865 1
C C1 1 0.71094791 0.86878797 1.02173830 1
C C2 1 0.21537273 0.36862809 0.42179745 1
C C3 1 0.70923269 0.36881492 0.93319724 1
C C4 1 0.70872132 0.36878352 0.75288163 1
C C5 1 0.71701494 0.36859289 0.30425544 1
C C6 1 0.21385987 0.86868774 0.53314194 1
C C7 1 0.71642276 -0.13140493 0.20226965 1
| -154.239838 | 51 | 51 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47034000
_cell_length_b 2.50195000
_cell_length_c 7.78838000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 48.13738452
_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 0.25000000 0.00000000 0.67333161 1.0
C C1 1 0.25000000 0.00000000 0.04415126 1.0
C C2 1 0.75000000 0.50000000 0.44421041 1.0
C C3 1 0.75000000 0.00000000 0.95584874 1.0
C C4 1 0.75000000 0.00000000 0.77529459 1.0
C C5 1 0.75000000 0.00000000 0.32666839 1.0
C C6 1 0.25000000 0.50000000 0.55578959 1.0
C C7 1 0.25000000 0.00000000 0.22470541 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6
] | 8 | [
[
0.71055107,
0.86876968,
0.65091865
],
[
0.71094791,
0.86878797,
0.021738299999999988
],
[
0.21537273,
0.36862809,
0.42179745
],
[
0.70923269,
0.36881492,
0.93319724
],
[
0.70872132,
0.36878352,
0.75288163
],
[
0.71701494,
0.36859289,
0.30425544
],
[
0.21385987,
0.86868774,
0.53314194
],
[
0.71642276,
0.86859507,
0.20226965
]
] | [
[
2.5018997843497406,
0,
0.01585154789670726
],
[
-0.0018458038032593705,
2.4703393095280712,
0.0000663979726238229
],
[
0,
0,
7.78838
]
] | [
true,
true,
true
] |
C-96690-1826-36 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.50937000
_cell_length_b 4.39498000
_cell_length_c 7.66569000
_cell_angle_alpha 83.69176000
_cell_angle_beta 75.60214000
_cell_angle_gamma 76.84357000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C14
_cell_volume 79.61012941
_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 0.29627223 0.40892139 0.29071574 1
C C1 1 1.10703285 0.94122935 0.26012111 1
C C2 1 0.75067308 0.80948353 0.86169911 1
C C3 1 0.16809476 0.49212391 0.45653320 1
C C4 1 0.50142963 0.16255503 0.90257524 1
C C5 1 0.36246775 0.72783837 0.75354667 1
C C6 1 0.54595550 0.36360464 0.72526241 1
C C7 1 0.20175629 0.65501175 0.15288156 1
C C8 1 1.00079535 0.83982839 0.46629856 1
C C9 1 0.76831726 0.60505144 0.03583100 1
C C10 1 1.17493519 0.28115043 0.61729350 1
C C11 1 0.59933203 0.12409735 0.20730132 1
C C12 1 0.86565799 0.25008776 1.00802581 1
C C13 1 0.38469580 0.93186057 0.57202867 1
| -154.210837 | 1 | 1 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.50937000
_cell_length_b 4.39498000
_cell_length_c 7.44939657
_cell_angle_alpha 92.08578170
_cell_angle_beta 94.64501879
_cell_angle_gamma 103.15643000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C14
_cell_volume 79.61012941
_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 0.41301203 0.40892139 0.70928426 1.0
C C1 1 0.63284604 0.94122935 0.73987889 1.0
C C2 1 0.38762781 0.80948353 0.13830089 1.0
C C3 1 0.37537204 0.49212391 0.54346680 1.0
C C4 1 0.59599513 0.16255503 0.09742476 1.0
C C5 1 0.88398558 0.72783837 0.24645333 1.0
C C6 1 0.72878209 0.36360464 0.27473759 1.0
C C7 1 0.64536215 0.65501175 0.84711844 1.0
C C8 1 0.53290609 0.83982839 0.53370144 1.0
C C9 1 0.19585174 0.60505144 0.96416900 1.0
C C10 1 0.20777131 0.28115043 0.38270650 1.0
C C11 1 0.19336665 0.12409735 0.79269868 1.0
C C12 1 0.12631620 0.25008776 0.99197419 1.0
C C13 1 0.04327553 0.93186057 0.42797133 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 14 | [
[
0.29627223,
0.40892139,
0.29071574
],
[
0.10703284999999996,
0.94122935,
0.26012111
],
[
0.75067308,
0.80948353,
0.86169911
],
[
0.16809476,
0.49212391,
0.4565332
],
[
0.50142963,
0.16255503,
0.90257524
],
[
0.36246775,
0.72783837,
0.75354667
],
[
0.5459555,
0.36360464,
0.72526241
],
[
0.20175629,
0.65501175,
0.15288156
],
[
0.0007953499999999725,
0.83982839,
0.46629856
],
[
0.76831726,
0.60505144,
0.035831
],
[
0.17493519000000002,
0.28115043,
0.6172935
],
[
0.59933203,
0.12409735,
0.20730132
],
[
0.86565799,
0.25008776,
0.008025809999999911
],
[
0.3846958,
0.93186057,
0.57202867
]
] | [
[
2.430556833826811,
0,
0.6239641611805845
],
[
0.9088099441585594,
4.27278752291845,
0.4829083451245507
],
[
0,
0,
7.66569
]
] | [
true,
true,
true
] |
C-142746-5299-35 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.05261000
_cell_length_b 2.42946000
_cell_length_c 8.90986000
_cell_angle_alpha 112.73045000
_cell_angle_beta 102.98628000
_cell_angle_gamma 70.22628000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 57.01432986
_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 0.79497130 0.29919033 0.74952978 1
C C1 1 0.88067917 0.88152883 0.83275181 1
C C2 1 0.29140704 0.80117206 0.25008112 1
C C3 1 0.63191712 1.13154097 0.58280997 1
C C4 1 1.03998684 0.05129056 -0.00003627 1
C C5 1 0.12464232 0.63408513 0.08314851 1
C C6 1 0.37765197 0.38317881 0.33309324 1
C C7 1 0.54658324 0.54892272 0.49961315 1
| -154.442984 | 12 | 12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21100506
_cell_length_b 2.42503232
_cell_length_c 3.05261000
_cell_angle_alpha 90.00000000
_cell_angle_beta 113.82377031
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C4
_cell_volume 28.51655479
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.33351115 0.00000000 0.00116580 1.0
C C1 1 0.66648885 0.00000000 0.99883420 1.0
C C2 1 0.83351115 0.50000000 0.00116580 1.0
C C3 1 0.16648885 0.50000000 0.99883420 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6
] | 8 | [
[
0.7949713,
0.29919033,
0.74952978
],
[
0.88067917,
0.88152883,
0.83275181
],
[
0.29140704,
0.80117206,
0.25008112
],
[
0.63191712,
0.1315409700000001,
0.58280997
],
[
0.03998684000000008,
0.05129056,
0.99996373
],
[
0.12464232,
0.63408513,
0.08314851
],
[
0.37765197,
0.38317881,
0.33309324
],
[
0.54658324,
0.54892272,
0.49961315
]
] | [
[
2.974536151888265,
0,
-0.6859755777064894
],
[
0.6269873466859589,
2.151264905030804,
-0.9387342899236754
],
[
0,
0,
8.90986
]
] | [
true,
true,
true
] |
C-13897-9657-30 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47515000
_cell_length_b 4.24856000
_cell_length_c 3.72233000
_cell_angle_alpha 64.03555000
_cell_angle_beta 90.03707000
_cell_angle_gamma 90.02015000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.19245546
_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 0.25382547 0.81522461 0.93258989 1
C C1 1 0.75386981 0.31449488 0.38735501 1
C C2 1 0.25390297 0.53737731 0.36751738 1
C C3 1 0.75370731 0.31433402 0.97902772 1
C C4 1 0.25391159 0.53686449 0.77607829 1
C C5 1 0.75379584 0.03649990 0.82183171 1
| -154.285465 | 63 | 63 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.72233000
_cell_length_b 7.63947087
_cell_length_c 2.47515000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 70.38492872
_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 0.50000000 0.94474145 0.75000000 1.0
C C1 1 0.29559974 0.69437658 0.25000000 1.0
C C2 1 0.20440026 0.80562342 0.75000000 1.0
C C3 1 0.70440026 0.69437658 0.25000000 1.0
C C4 1 0.79559974 0.80562342 0.75000000 1.0
C C5 1 0.00000000 0.55525855 0.25000000 1.0
C C6 1 0.00000000 0.44474145 0.75000000 1.0
C C7 1 0.79559974 0.19437658 0.25000000 1.0
C C8 1 0.70440026 0.30562342 0.75000000 1.0
C C9 1 0.20440026 0.19437658 0.25000000 1.0
C C10 1 0.29559974 0.30562342 0.75000000 1.0
C C11 1 0.50000000 0.05525855 0.25000000 1.0
| [
6,
6,
6,
6,
6,
6
] | 6 | [
[
0.25382547,
0.81522461,
0.93258989
],
[
0.75386981,
0.31449488,
0.38735501
],
[
0.25390297,
0.53737731,
0.36751738
],
[
0.75370731,
0.31433402,
0.97902772
],
[
0.25391159,
0.53686449,
0.77607829
],
[
0.75379584,
0.0364999,
0.82183171
]
] | [
[
2.475149481950308,
0,
-0.0016014059827509505
],
[
-0.00029069254370595727,
3.8197352689696773,
1.860076467268751
],
[
0,
0,
3.72233
]
] | [
true,
true,
true
] |
C-189738-7344-32 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43941000
_cell_length_b 6.40969000
_cell_length_c 8.64321000
_cell_angle_alpha 132.10126000
_cell_angle_beta 89.98964000
_cell_angle_gamma 100.97332000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C14
_cell_volume 96.91990628
_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 0.94868441 0.53186217 0.73453873 1
C C1 1 0.74313652 0.15206998 0.73870026 1
C C2 1 0.39434413 0.45724390 0.06833116 1
C C3 1 0.79707270 0.24262669 0.50815524 1
C C4 1 0.95654394 0.57994738 0.17436191 1
C C5 1 0.07402625 0.81039539 0.40831557 1
C C6 1 0.63419373 -0.09409623 0.05938904 1
C C7 1 0.97105036 0.60265792 0.43579241 1
C C8 1 0.28493442 0.23449975 0.84553559 1
C C9 1 0.41771210 0.49533278 0.43281563 1
C C10 1 0.51564704 0.66505580 0.83738532 1
C C11 1 0.29314143 0.23477177 0.40301030 1
C C12 1 0.66910966 0.99839442 0.50921714 1
C C13 1 0.18379629 0.00485210 0.16844250 1
| -154.280254 | 8 | 8 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.58498956
_cell_length_b 2.43941000
_cell_length_c 8.64321000
_cell_angle_alpha 90.00000000
_cell_angle_beta 133.07025516
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C28
_cell_volume 193.83981641
_cell_formula_units_Z 28
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.44868441 0.50000000 0.73453873 1.0
C C1 1 0.25878831 0.50000000 0.73870026 1.0
C C2 1 0.91137527 0.50000000 0.06833116 1.0
C C3 1 0.30406667 0.50000000 0.50815524 1.0
C C4 1 0.97272701 0.00000000 0.17436191 1.0
C C5 1 0.08795102 0.00000000 0.40831557 1.0
C C6 1 0.13570521 0.50000000 0.05938904 1.0
C C7 1 0.98408228 0.00000000 0.43579241 1.0
C C8 1 0.30000320 0.00000000 0.84553559 1.0
C C9 1 0.93041971 0.50000000 0.43281563 1.0
C C10 1 0.51528122 0.00000000 0.83738532 1.0
C C11 1 0.30013921 0.00000000 0.40301030 1.0
C C12 1 0.18195053 0.50000000 0.50921714 1.0
C C13 1 0.18517937 0.00000000 0.16844250 1.0
C C14 1 0.94868441 0.00000000 0.73453873 1.0
C C15 1 0.75878831 0.00000000 0.73870026 1.0
C C16 1 0.41137527 0.00000000 0.06833116 1.0
C C17 1 0.80406667 0.00000000 0.50815524 1.0
C C18 1 0.47272701 0.50000000 0.17436191 1.0
C C19 1 0.58795102 0.50000000 0.40831557 1.0
C C20 1 0.63570521 0.00000000 0.05938904 1.0
C C21 1 0.48408228 0.50000000 0.43579241 1.0
C C22 1 0.80000320 0.50000000 0.84553559 1.0
C C23 1 0.43041971 0.00000000 0.43281563 1.0
C C24 1 0.01528122 0.50000000 0.83738532 1.0
C C25 1 0.80013921 0.50000000 0.40301030 1.0
C C26 1 0.68195053 0.00000000 0.50921714 1.0
C C27 1 0.68517937 0.50000000 0.16844250 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 14 | [
[
0.94868441,
0.53186217,
0.73453873
],
[
0.74313652,
0.15206998,
0.73870026
],
[
0.39434413,
0.4572439,
0.06833116
],
[
0.7970727,
0.24262669,
0.50815524
],
[
0.95654394,
0.57994738,
0.17436191
],
[
0.07402625,
0.81039539,
0.40831557
],
[
0.63419373,
0.90590377,
0.05938904
],
[
0.97105036,
0.60265792,
0.43579241
],
[
0.28493442,
0.23449975,
0.84553559
],
[
0.4177121,
0.49533278,
0.43281563
],
[
0.51564704,
0.6650558,
0.83738532
],
[
0.29314143,
0.23477177,
0.4030103
],
[
0.66910966,
0.99839442,
0.50921714
],
[
0.18379629,
0.0048521,
0.1684425
]
] | [
[
2.4394099601223966,
0,
0.00044108462572749256
],
[
-1.219319510771832,
4.596773741747517,
-4.297331380511825
],
[
0,
0,
8.64321
]
] | [
true,
true,
true
] |
C-193932-9509-10 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.49146000
_cell_length_b 3.59376000
_cell_length_c 4.35359000
_cell_angle_alpha 95.70407000
_cell_angle_beta 106.61224000
_cell_angle_gamma 69.66744000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.02632744
_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 0.36431101 0.62202338 0.14412178 1
C C1 1 0.55234880 0.62199730 0.52022341 1
C C2 1 0.44654941 0.25132477 0.93828055 1
C C3 1 0.92264159 -0.11935020 0.52020952 1
C C4 1 0.84040319 0.25134841 0.72605076 1
C C5 1 0.73460380 0.88067588 0.14410789 1
| -154.198175 | 69 | 69 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.49146000
_cell_length_b 6.73967997
_cell_length_c 8.34375583
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C24
_cell_volume 140.10536969
_cell_formula_units_Z 24
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.00000000 0.18554344 0.40597806 1.0
C C1 1 0.00000000 0.18554344 0.59402194 1.0
C C2 1 0.50000000 0.00000000 0.80305745 1.0
C C3 1 0.50000000 0.31445656 0.59402194 1.0
C C4 1 0.00000000 0.00000000 0.69694255 1.0
C C5 1 0.50000000 0.31445656 0.40597806 1.0
C C6 1 0.00000000 0.68554344 0.90597806 1.0
C C7 1 0.00000000 0.68554344 0.09402194 1.0
C C8 1 0.50000000 0.50000000 0.30305745 1.0
C C9 1 0.50000000 0.81445656 0.09402194 1.0
C C10 1 0.00000000 0.50000000 0.19694255 1.0
C C11 1 0.50000000 0.81445656 0.90597806 1.0
C C12 1 0.50000000 0.18554344 0.90597806 1.0
C C13 1 0.50000000 0.18554344 0.09402194 1.0
C C14 1 0.00000000 0.00000000 0.30305745 1.0
C C15 1 0.00000000 0.31445656 0.09402194 1.0
C C16 1 0.50000000 0.00000000 0.19694255 1.0
C C17 1 0.00000000 0.31445656 0.90597806 1.0
C C18 1 0.50000000 0.68554344 0.40597806 1.0
C C19 1 0.50000000 0.68554344 0.59402194 1.0
C C20 1 0.00000000 0.50000000 0.80305745 1.0
C C21 1 0.00000000 0.81445656 0.59402194 1.0
C C22 1 0.50000000 0.50000000 0.69694255 1.0
C C23 1 0.00000000 0.81445656 0.40597806 1.0
| [
6,
6,
6,
6,
6,
6
] | 6 | [
[
0.36431101,
0.62202338,
0.14412178
],
[
0.5523488,
0.6219973,
0.52022341
],
[
0.44654941,
0.25132477,
0.93828055
],
[
0.92264159,
0.8806498,
0.52020952
],
[
0.84040319,
0.25134841,
0.72605076
],
[
0.7346038,
0.88067588,
0.14410789
]
] | [
[
2.387470250300841,
0,
-0.7122911873162829
],
[
1.1965437687264893,
3.369838655412389,
-0.35718536309629006
],
[
0,
0,
4.35359
]
] | [
true,
true,
true
] |
C-80150-2770-46 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43281000
_cell_length_b 3.11451000
_cell_length_c 8.38313000
_cell_angle_alpha 93.76126000
_cell_angle_beta 89.99964000
_cell_angle_gamma 113.35992000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 58.16350018
_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 0.76376408 0.28344846 0.26914630 1
C C1 1 0.76182448 0.27993939 0.60297382 1
C C2 1 0.27141678 0.29794754 0.35284027 1
C C3 1 0.23069918 0.22503780 0.85131103 1
C C4 1 0.73855723 0.23963081 0.76818921 1
C C5 1 0.27086971 0.29719540 0.51993935 1
C C6 1 0.23123195 0.22663260 0.01793578 1
C C7 1 0.73880669 0.24073772 0.10168473 1
| -154.461548 | 12 | 12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71856095
_cell_length_b 2.43281000
_cell_length_c 8.38313000
_cell_angle_alpha 90.00000000
_cell_angle_beta 94.09739981
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 116.32945179
_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 0.98752131 0.50000000 0.91626922 1.0
C C1 1 0.98927584 0.50000000 0.58244169 1.0
C C2 1 0.98027176 0.00000000 0.83257524 1.0
C C3 1 0.01672663 0.00000000 0.33410449 1.0
C C4 1 0.01072416 0.50000000 0.41755831 1.0
C C5 1 0.98327337 0.00000000 0.66589551 1.0
C C6 1 0.01972824 0.00000000 0.16742476 1.0
C C7 1 0.01247869 0.50000000 0.08373078 1.0
C C8 1 0.48752131 0.00000000 0.91626922 1.0
C C9 1 0.48927584 0.00000000 0.58244169 1.0
C C10 1 0.48027176 0.50000000 0.83257524 1.0
C C11 1 0.51672663 0.50000000 0.33410449 1.0
C C12 1 0.51072416 0.00000000 0.41755831 1.0
C C13 1 0.48327337 0.50000000 0.66589551 1.0
C C14 1 0.51972824 0.50000000 0.16742476 1.0
C C15 1 0.51247869 0.00000000 0.08373078 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6
] | 8 | [
[
0.76376408,
0.28344846,
0.2691463
],
[
0.76182448,
0.27993939,
0.60297382
],
[
0.27141678,
0.29794754,
0.35284027
],
[
0.23069918,
0.2250378,
0.85131103
],
[
0.73855723,
0.23963081,
0.76818921
],
[
0.27086971,
0.2971954,
0.51993935
],
[
0.23123195,
0.2266326,
0.01793578
],
[
0.73880669,
0.24073772,
0.10168473
]
] | [
[
2.4328099999519783,
0,
0.00001528579604714651
],
[
-1.234919990771968,
2.851912130540179,
-0.204309461771943
],
[
0,
0,
8.38313
]
] | [
true,
true,
true
] |
C-136387-2750-21 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48240000
_cell_length_b 4.66929000
_cell_length_c 12.51338000
_cell_angle_alpha 88.71628000
_cell_angle_beta 107.30959000
_cell_angle_gamma 122.12324000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C20
_cell_volume 115.60862469
_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 0.19031245 0.36885546 0.87446967 1
C C1 1 0.23989563 0.98259297 0.16625346 1
C C2 1 -0.10265497 0.79595659 0.72777736 1
C C3 1 0.60657638 0.22547604 0.91453812 1
C C4 1 0.97337021 1.21577117 0.16658597 1
C C5 1 -0.06897275 0.30357210 0.74459799 1
C C6 1 0.16015046 0.86185884 0.85915062 1
C C7 1 0.63125422 0.07509086 0.36553567 1
C C8 1 1.16271884 0.76514152 0.25985542 1
C C9 1 0.17856915 0.12716921 0.69368967 1
C C10 1 -0.02250754 0.92319577 1.03117578 1
C C11 1 0.60379576 0.73093678 0.90917776 1
C C12 1 0.70434360 0.14691999 0.03325690 1
C C13 1 -0.21649747 0.42094314 0.56764723 1
C C14 1 1.38157294 0.32550422 0.36536701 1
C C15 1 0.59236496 -0.12493069 0.47133166 1
C C16 1 0.14978050 0.60528704 0.68960567 1
C C17 1 0.42538795 0.52755966 0.25994585 1
C C18 1 -0.15095489 0.63257934 0.47085217 1
C C19 1 0.04973827 0.18515337 0.56901634 1
| -154.211338 | 8 | 8 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 23.87385291
_cell_length_b 2.48240000
_cell_length_c 3.95445118
_cell_angle_alpha 90.00000000
_cell_angle_beta 99.39132429
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C40
_cell_volume 231.21725097
_cell_formula_units_Z 40
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.57251765 0.50000000 0.49438579 1.0
C C1 1 0.92662576 0.00000000 0.81633951 1.0
C C2 1 0.64586381 0.00000000 0.06817923 1.0
C C3 1 0.55248343 0.00000000 0.31093792 1.0
C C4 1 0.92645950 0.50000000 0.04918520 1.0
C C5 1 0.63745349 0.50000000 0.55897411 1.0
C C6 1 0.58017717 0.00000000 0.00270822 1.0
C C7 1 0.82698465 0.00000000 0.70955519 1.0
C C8 1 0.87982478 0.00000000 0.50528610 1.0
C C9 1 0.66290765 0.00000000 0.43347954 1.0
C C10 1 0.99416459 0.00000000 0.89201999 1.0
C C11 1 0.55516361 0.50000000 0.82175902 1.0
C C12 1 0.99312404 0.50000000 0.11366309 1.0
C C13 1 0.72592887 0.50000000 0.85329591 1.0
C C14 1 0.82706898 0.50000000 0.96013721 1.0
C C15 1 0.77408666 0.00000000 0.40373765 1.0
C C16 1 0.66494965 0.50000000 0.91568137 1.0
C C17 1 0.87977956 0.50000000 0.26761381 1.0
C C18 1 0.77432640 0.50000000 0.16172717 1.0
C C19 1 0.72524432 0.00000000 0.61613703 1.0
C C20 1 0.07251765 0.00000000 0.49438579 1.0
C C21 1 0.42662576 0.50000000 0.81633951 1.0
C C22 1 0.14586381 0.50000000 0.06817923 1.0
C C23 1 0.05248343 0.50000000 0.31093792 1.0
C C24 1 0.42645950 0.00000000 0.04918520 1.0
C C25 1 0.13745349 0.00000000 0.55897411 1.0
C C26 1 0.08017717 0.50000000 0.00270822 1.0
C C27 1 0.32698465 0.50000000 0.70955519 1.0
C C28 1 0.37982478 0.50000000 0.50528610 1.0
C C29 1 0.16290765 0.50000000 0.43347954 1.0
C C30 1 0.49416459 0.50000000 0.89201999 1.0
C C31 1 0.05516361 0.00000000 0.82175902 1.0
C C32 1 0.49312404 0.00000000 0.11366309 1.0
C C33 1 0.22592887 0.00000000 0.85329591 1.0
C C34 1 0.32706898 0.00000000 0.96013721 1.0
C C35 1 0.27408666 0.50000000 0.40373765 1.0
C C36 1 0.16494965 0.00000000 0.91568137 1.0
C C37 1 0.37977956 0.00000000 0.26761381 1.0
C C38 1 0.27432640 0.00000000 0.16172717 1.0
C C39 1 0.22524432 0.50000000 0.61613703 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 20 | [
[
0.19031245,
0.36885546,
0.87446967
],
[
0.23989563,
0.98259297,
0.16625346
],
[
0.89734503,
0.79595659,
0.72777736
],
[
0.60657638,
0.22547604,
0.91453812
],
[
0.97337021,
0.21577117,
0.16658597
],
[
0.93102725,
0.3035721,
0.74459799
],
[
0.16015046,
0.86185884,
0.85915062
],
[
0.63125422,
0.07509086,
0.36553567
],
[
0.16271883999999992,
0.76514152,
0.25985542
],
[
0.17856915,
0.12716921,
0.69368967
],
[
0.97749246,
0.92319577,
0.031175780000000097
],
[
0.60379576,
0.73093678,
0.90917776
],
[
0.7043436,
0.14691999,
0.0332569
],
[
0.78350253,
0.42094314,
0.56764723
],
[
0.3815729400000001,
0.32550422,
0.36536701
],
[
0.59236496,
0.87506931,
0.47133166
],
[
0.1497805,
0.60528704,
0.68960567
],
[
0.42538795,
0.52755966,
0.25994585
],
[
0.84904511,
0.63257934,
0.47085217
],
[
0.04973827,
0.18515337,
0.56901634
]
] | [
[
2.3699746171631335,
0,
-0.7386000771746916
],
[
-2.5680377785554516,
3.898269920747735,
0.10460734680431731
],
[
0,
0,
12.51338
]
] | [
true,
true,
true
] |
C-102881-6389-31 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.51363000
_cell_length_b 4.57742000
_cell_length_c 6.39218000
_cell_angle_alpha 97.97624000
_cell_angle_beta 99.61874000
_cell_angle_gamma 78.04640000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 70.52684084
_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 0.02831538 0.47756811 0.62732769 1
C C1 1 0.47842992 0.15446974 0.18704533 1
C C2 1 0.06364657 1.05834401 0.29550572 1
C C3 1 1.12443225 0.15123392 0.53719160 1
C C4 1 0.23743472 0.48005307 0.12475831 1
C C5 1 0.61010454 0.10328343 -0.03517506 1
C C6 1 0.63955916 0.89539678 0.80374627 1
C C7 1 0.21714687 0.71264797 0.31580749 1
C C8 1 0.70408109 0.98638187 0.59769410 1
C C9 1 0.57443299 0.56942606 0.76884354 1
C C10 1 0.79592703 0.69156481 0.45420332 1
C C11 1 0.68376778 0.43122052 0.97992869 1
| -154.086291 | 1 | 1 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.51363000
_cell_length_b 4.57742000
_cell_length_c 6.39218000
_cell_angle_alpha 82.02376000
_cell_angle_beta 80.38126000
_cell_angle_gamma 78.04640000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 70.52684084
_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 0.97168462 0.52243189 0.62732769 1.0
C C1 1 0.52157008 0.84553026 0.18704533 1.0
C C2 1 0.93635343 0.94165599 0.29550572 1.0
C C3 1 0.87556775 0.84876608 0.53719160 1.0
C C4 1 0.76256528 0.51994693 0.12475831 1.0
C C5 1 0.38989546 0.89671657 0.96482494 1.0
C C6 1 0.36044084 0.10460322 0.80374627 1.0
C C7 1 0.78285313 0.28735203 0.31580749 1.0
C C8 1 0.29591891 0.01361813 0.59769410 1.0
C C9 1 0.42556701 0.43057394 0.76884354 1.0
C C10 1 0.20407297 0.30843519 0.45420332 1.0
C C11 1 0.31623222 0.56877948 0.97992869 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 12 | [
[
0.02831538,
0.47756811,
0.62732769
],
[
0.47842992,
0.15446974,
0.18704533
],
[
0.06364657,
0.05834400999999989,
0.29550572
],
[
0.12443224999999991,
0.15123392,
0.5371916
],
[
0.23743472,
0.48005307,
0.12475831
],
[
0.61010454,
0.10328343,
0.96482494
],
[
0.63955916,
0.89539678,
0.80374627
],
[
0.21714687,
0.71264797,
0.31580749
],
[
0.70408109,
0.98638187,
0.5976941
],
[
0.57443299,
0.56942606,
0.76884354
],
[
0.79592703,
0.69156481,
0.45420332
],
[
0.68376778,
0.43122052,
0.97992869
]
] | [
[
2.4782919780404136,
0,
-0.42000553386894
],
[
0.8539461385579429,
4.451977528132626,
-0.6351739429826248
],
[
0,
0,
6.39218
]
] | [
true,
true,
true
] |
C-189720-7233-18 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47229000
_cell_length_b 3.23221000
_cell_length_c 6.17439000
_cell_angle_alpha 57.04575000
_cell_angle_beta 78.43900000
_cell_angle_gamma 67.52828000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 38.25543597
_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 0.90993222 0.39620734 0.33634659 1
C C1 1 0.40014939 0.00405383 0.74556160 1
C C2 1 0.72378336 -0.01416008 0.11680272 1
C C3 1 0.40922158 1.24424134 0.48929424 1
C C4 1 0.89965972 0.85171766 0.89853849 1
C C5 1 1.08588643 0.26185961 0.11798247 1
| -154.25174 | 12 | 12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.97356580
_cell_length_b 2.47229000
_cell_length_c 5.18250600
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.50419682
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 76.51087982
_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 0.00513625 0.00000000 0.71890405 1.0
C C1 1 0.99660550 0.50000000 0.12811906 1.0
C C2 1 0.32009189 0.50000000 0.49936018 1.0
C C3 1 0.00339450 0.50000000 0.87188094 1.0
C C4 1 0.99486375 0.00000000 0.28109595 1.0
C C5 1 0.17990811 0.00000000 0.50063982 1.0
C C6 1 0.50513625 0.50000000 0.71890405 1.0
C C7 1 0.49660550 0.00000000 0.12811906 1.0
C C8 1 0.82009190 0.00000000 0.49936018 1.0
C C9 1 0.50339450 0.00000000 0.87188094 1.0
C C10 1 0.49486375 0.50000000 0.28109595 1.0
C C11 1 0.67990810 0.50000000 0.50063982 1.0
| [
6,
6,
6,
6,
6,
6
] | 6 | [
[
0.90993222,
0.39620734,
0.33634659
],
[
0.40014939,
0.00405383,
0.7455616
],
[
0.72378336,
0.98583992,
0.11680272
],
[
0.40922158,
0.24424134000000008,
0.48929424
],
[
0.89965972,
0.85171766,
0.89853849
],
[
0.08588642999999996,
0.26185961,
0.11798247
]
] | [
[
2.4221319136164947,
0,
0.49547435568402254
],
[
0.9013586796187089,
2.558004510235976,
1.7582226651901682
],
[
0,
0,
6.17439
]
] | [
true,
true,
true
] |
C-41298-1814-21 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.51672000
_cell_length_b 3.51709000
_cell_length_c 3.31837000
_cell_angle_alpha 90.00491000
_cell_angle_beta 90.00005000
_cell_angle_gamma 119.97962000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.55214939
_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 0.92752482 0.29102119 0.21160615 1
C C1 1 0.39133887 0.52282359 0.37790804 1
C C2 1 0.62343045 -0.01362998 0.54362330 1
C C3 1 0.39149399 0.21810811 0.71147068 1
C C4 1 0.69576859 0.52264652 0.04353518 1
C C5 1 0.92744077 0.98624018 0.87789906 1
| -154.410649 | 178 | 178 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.51690500
_cell_length_b 3.51690500
_cell_length_c 3.31837000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.54485234
_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 0.76809297 0.53618595 0.75000000 1.0
C C1 1 0.23190703 0.76809297 0.91666667 1.0
C C2 1 0.46381405 0.23190703 0.08333333 1.0
C C3 1 0.23190703 0.46381405 0.25000000 1.0
C C4 1 0.53618595 0.76809297 0.58333333 1.0
C C5 1 0.76809297 0.23190703 0.41666667 1.0
| [
6,
6,
6,
6,
6,
6
] | 6 | [
[
0.92752482,
0.29102119,
0.21160615
],
[
0.39133887,
0.52282359,
0.37790804
],
[
0.62343045,
0.98637002,
0.5436233
],
[
0.39149399,
0.21810811,
0.71147068
],
[
0.69576859,
0.52264652,
0.04353518
],
[
0.92744077,
0.98624018,
0.87789906
]
] | [
[
3.5167199999986605,
0,
-0.000003068917143742501
],
[
-1.7574614720028996,
3.0465145907551174,
-0.00030139937052271737
],
[
0,
0,
3.31837
]
] | [
true,
true,
true
] |
C-157672-8945-33 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.82696000
_cell_length_b 4.25980000
_cell_length_c 5.34739000
_cell_angle_alpha 77.77210000
_cell_angle_beta 83.16413000
_cell_angle_gamma 65.95081000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C14
_cell_volume 77.74825479
_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 0.15047491 0.66511018 0.25314669 1
C C1 1 0.92208641 1.02223952 0.71636595 1
C C2 1 0.77273813 0.31720867 0.25613431 1
C C3 1 0.61833239 0.17243772 0.49650404 1
C C4 1 0.00546199 0.33303975 0.75975914 1
C C5 1 0.47969489 0.92029166 0.40571156 1
C C6 1 0.30922001 0.18320291 0.97911373 1
C C7 1 0.44671583 0.43559915 1.06905170 1
C C8 1 0.77611679 0.69053491 0.22149580 1
C C9 1 0.32036089 0.74782883 0.63601454 1
C C10 1 0.60700570 0.60761865 0.83917494 1
C C11 1 0.67666346 0.88230070 -0.06753762 1
C C12 1 0.15420842 0.03822821 0.21843266 1
C C13 1 0.25013918 0.47339353 0.54293249 1
| -154.237413 | 2 | 2 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.82696000
_cell_length_b 4.25980000
_cell_length_c 5.34739000
_cell_angle_alpha 77.77210000
_cell_angle_beta 83.16413000
_cell_angle_gamma 65.95081000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C14
_cell_volume 77.74825479
_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 0.68717906 0.48728764 0.01582544 1.0
C C1 1 0.45879056 0.84441698 0.47904471 1.0
C C2 1 0.30944228 0.13938613 0.01881306 1.0
C C3 1 0.15503654 0.99461518 0.25918279 1.0
C C4 1 0.54120944 0.15558302 0.52095529 1.0
C C5 1 0.01639904 0.74246911 0.16839031 1.0
C C6 1 0.84496346 0.00538482 0.74081721 1.0
C C7 1 0.98360096 0.25753089 0.83160969 1.0
C C8 1 0.31282094 0.51271236 0.98417456 1.0
C C9 1 0.85706504 0.57000629 0.39869330 1.0
C C10 1 0.14293496 0.42999371 0.60130670 1.0
C C11 1 0.21336761 0.70447815 0.69514114 1.0
C C12 1 0.69055772 0.86061387 0.98118694 1.0
C C13 1 0.78663239 0.29552185 0.30485886 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 14 | [
[
0.15047491,
0.66511018,
0.25314669
],
[
0.92208641,
0.022239520000000068,
0.71636595
],
[
0.77273813,
0.31720867,
0.25613431
],
[
0.61833239,
0.17243772,
0.49650404
],
[
0.00546199,
0.33303975,
0.75975914
],
[
0.47969489,
0.92029166,
0.40571156
],
[
0.30922001,
0.18320291,
0.97911373
],
[
0.44671583,
0.43559915,
0.06905169999999994
],
[
0.77611679,
0.69053491,
0.2214958
],
[
0.32036089,
0.74782883,
0.63601454
],
[
0.6070057,
0.60761865,
0.83917494
],
[
0.67666346,
0.8823007,
0.93246238
],
[
0.15420842,
0.03822821,
0.21843266
],
[
0.25013918,
0.47339353,
0.54293249
]
] | [
[
3.7997548560966754,
0,
0.4555061746779451
],
[
1.6402288661693565,
3.8264250494664482,
0.9022287112481407
],
[
0,
0,
5.34739
]
] | [
true,
true,
true
] |
C-136204-3885-27 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47770000
_cell_length_b 2.47800000
_cell_length_c 6.77758000
_cell_angle_alpha 89.96990000
_cell_angle_beta 111.41293000
_cell_angle_gamma 120.03092000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 32.67146349
_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 0.78845253 0.60033066 0.08685935 1
C C1 1 0.56547810 -0.01130891 0.17021631 1
C C2 1 0.67174333 0.54249256 0.50092787 1
C C3 1 1.00962199 0.71172684 0.75184240 1
C C4 1 0.45522526 0.43442009 0.83596508 1
C C5 1 0.89313070 0.15301826 0.41744278 1
| -154.534368 | 166 | 166 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47785000
_cell_length_b 2.47785000
_cell_length_c 18.43931190
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C18
_cell_volume 98.04498098
_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 0.66666667 0.33333333 0.09686352 1.0
C C1 1 0.33333333 0.66666667 0.12464918 1.0
C C2 1 0.00000000 0.00000000 0.23646981 1.0
C C3 1 0.00000000 0.00000000 0.31852454 1.0
C C4 1 0.33333333 0.66666667 0.34814213 1.0
C C5 1 0.33333333 0.66666667 0.20868416 1.0
C C6 1 0.33333333 0.66666667 0.43019686 1.0
C C7 1 0.00000000 0.00000000 0.45798251 1.0
C C8 1 0.66666667 0.33333333 0.56980314 1.0
C C9 1 0.66666667 0.33333333 0.65185787 1.0
C C10 1 0.00000000 0.00000000 0.68147546 1.0
C C11 1 0.00000000 0.00000000 0.54201749 1.0
C C12 1 0.00000000 0.00000000 0.76353019 1.0
C C13 1 0.66666667 0.33333333 0.79131584 1.0
C C14 1 0.33333333 0.66666667 0.90313648 1.0
C C15 1 0.33333333 0.66666667 0.98519121 1.0
C C16 1 0.66666667 0.33333333 0.01480879 1.0
C C17 1 0.66666667 0.33333333 0.87535082 1.0
| [
6,
6,
6,
6,
6,
6
] | 6 | [
[
0.78845253,
0.60033066,
0.08685935
],
[
0.5654781,
0.98869109,
0.17021631
],
[
0.67174333,
0.54249256,
0.50092787
],
[
0.00962199000000008,
0.71172684,
0.7518424
],
[
0.45522526,
0.43442009,
0.83596508
],
[
0.8931307,
0.15301826,
0.41744278
]
] | [
[
2.30667291711434,
0,
-0.9045757809333739
],
[
-1.3315982917631402,
2.0898153733484195,
0.001301802631939163
],
[
0,
0,
6.77758
]
] | [
true,
true,
true
] |
C-157701-8688-48 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43278000
_cell_length_b 3.78330000
_cell_length_c 4.91638000
_cell_angle_alpha 85.69225000
_cell_angle_beta 103.88323000
_cell_angle_gamma 90.81803000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.80372301
_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 -0.08409233 0.96279690 0.77930134 1
C C1 1 0.58257047 0.29616866 0.11262271 1
C C2 1 1.02866048 0.18354650 0.00308833 1
C C3 1 0.24925103 0.62935808 0.44591111 1
C C4 1 0.69533363 0.51677569 0.33636096 1
C C5 1 0.36198213 0.85011647 0.66970914 1
| -154.472114 | 12 | 12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20353068
_cell_length_b 2.43278000
_cell_length_c 3.33516432
_cell_angle_alpha 90.00000000
_cell_angle_beta 121.09186238
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C4
_cell_volume 29.20658282
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.33327298 0.50000000 0.50153471 1.0
C C1 1 0.66672702 0.50000000 0.49846529 1.0
C C2 1 0.83327298 0.00000000 0.50153471 1.0
C C3 1 0.16672702 0.00000000 0.49846529 1.0
| [
6,
6,
6,
6,
6,
6
] | 6 | [
[
0.91590767,
0.9627969,
0.77930134
],
[
0.58257047,
0.29616866,
0.11262271
],
[
0.0286604800000001,
0.1835465,
0.00308833
],
[
0.24925103,
0.62935808,
0.44591111
],
[
0.69533363,
0.51677569,
0.33636096
],
[
0.36198213,
0.85011647,
0.66970914
]
] | [
[
2.361710596367751,
0,
-0.5837307490652527
],
[
0.014599579712164362,
3.7725838620346335,
0.28417731469643875
],
[
0,
0,
4.91638
]
] | [
true,
true,
true
] |
C-9606-4988-52 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.50381000
_cell_length_b 4.80590000
_cell_length_c 6.30016000
_cell_angle_alpha 101.67339000
_cell_angle_beta 78.38660000
_cell_angle_gamma 105.19620000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 70.75901691
_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 0.19999912 0.94904019 0.30314266 1
C C1 1 0.38100000 0.54743284 0.53721681 1
C C2 1 0.36744202 0.86169894 0.88049632 1
C C3 1 0.64943675 0.38594249 0.83490931 1
C C4 1 0.46701254 0.16769487 -0.01948191 1
C C5 1 1.10101164 1.00595818 0.56065509 1
C C6 1 0.38271265 0.21798537 0.20191581 1
C C7 1 0.65044029 0.76385243 0.21228740 1
C C8 1 -0.24764183 0.70790561 -0.04473876 1
C C9 1 1.20077734 0.32750533 0.68066300 1
C C10 1 0.48426293 0.85274174 0.63711575 1
C C11 1 0.46383726 0.49655980 0.31582122 1
| -154.271296 | 12 | 12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.27572592
_cell_length_b 2.50381000
_cell_length_c 7.10888664
_cell_angle_alpha 90.00000000
_cell_angle_beta 121.00061230
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C24
_cell_volume 141.51864853
_cell_formula_units_Z 24
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.77477941 0.50000000 0.95457237 1.0
C C1 1 0.45693866 0.00000000 0.72049822 1.0
C C2 1 0.44243196 0.00000000 0.37721871 1.0
C C3 1 0.22734724 0.50000000 0.42280572 1.0
C C4 1 0.04306134 0.50000000 0.27950178 1.0
C C5 1 0.17448219 0.00000000 0.69705994 1.0
C C6 1 0.45986543 0.00000000 0.05579922 1.0
C C7 1 0.72522059 0.00000000 0.04542763 1.0
C C8 1 0.32551781 0.50000000 0.30294006 1.0
C C9 1 0.27265276 0.00000000 0.57719428 1.0
C C10 1 0.55756804 0.00000000 0.62278129 1.0
C C11 1 0.54013457 0.00000000 0.94420078 1.0
C C12 1 0.27477941 0.00000000 0.95457237 1.0
C C13 1 0.95693866 0.50000000 0.72049822 1.0
C C14 1 0.94243196 0.50000000 0.37721871 1.0
C C15 1 0.72734724 0.00000000 0.42280572 1.0
C C16 1 0.54306134 0.00000000 0.27950178 1.0
C C17 1 0.67448219 0.50000000 0.69705994 1.0
C C18 1 0.95986543 0.50000000 0.05579922 1.0
C C19 1 0.22522059 0.50000000 0.04542763 1.0
C C20 1 0.82551781 0.00000000 0.30294006 1.0
C C21 1 0.77265276 0.50000000 0.57719428 1.0
C C22 1 0.05756804 0.50000000 0.62278129 1.0
C C23 1 0.04013457 0.50000000 0.94420078 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 12 | [
[
0.19999912,
0.94904019,
0.30314266
],
[
0.381,
0.54743284,
0.53721681
],
[
0.36744202,
0.86169894,
0.88049632
],
[
0.64943675,
0.38594249,
0.83490931
],
[
0.46701254,
0.16769487,
0.98051809
],
[
0.10101164000000007,
0.005958179999999924,
0.56065509
],
[
0.38271265,
0.21798537,
0.20191581
],
[
0.65044029,
0.76385243,
0.2122874
],
[
0.7523581699999999,
0.70790561,
0.95526124
],
[
0.20077733999999992,
0.32750533,
0.680663
],
[
0.48426293,
0.85274174,
0.63711575
],
[
0.46383726,
0.4965598,
0.31582122
]
] | [
[
2.4525524921463226,
0,
0.5040345120791466
],
[
-1.0862357173139734,
4.579435010124706,
-0.9723897184131164
],
[
0,
0,
6.30016
]
] | [
true,
true,
true
] |
C-9603-8567-32 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.75191000
_cell_length_b 3.42343000
_cell_length_c 6.13399000
_cell_angle_alpha 116.76189000
_cell_angle_beta 110.69416000
_cell_angle_gamma 103.47038000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 58.10929691
_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 0.99122701 0.79478078 0.49424945 1
C C1 1 0.35752326 0.25554141 0.72907381 1
C C2 1 0.62872749 0.79492464 0.49391643 1
C C3 1 0.89144791 0.33659546 0.26132269 1
C C4 1 0.72852429 0.25304574 0.72681191 1
C C5 1 0.42774923 1.03745816 0.11256988 1
C C6 1 0.19217415 0.55193094 0.87571021 1
C C7 1 0.26231515 0.33390177 0.25936971 1
| -154.075671 | 2 | 2 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.42343000
_cell_length_b 3.75191000
_cell_length_c 4.71823761
_cell_angle_alpha 80.40041524
_cell_angle_beta 87.41759600
_cell_angle_gamma 76.52962000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 58.10929691
_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 0.50023844 0.18108325 0.00016651 1.0
C C1 1 0.27430217 0.31255514 0.23499087 1.0
C C2 1 0.49976156 0.81891675 0.99983349 1.0
C C3 1 0.72549700 0.31423091 0.76723975 1.0
C C4 1 0.27450300 0.68576909 0.23276025 1.0
C C5 1 0.87588149 0.99928504 0.61848694 1.0
C C6 1 0.12411851 0.00071496 0.38151306 1.0
C C7 1 0.72569783 0.68744486 0.76500913 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6
] | 8 | [
[
0.99122701,
0.79478078,
0.49424945
],
[
0.35752326,
0.25554141,
0.72907381
],
[
0.62872749,
0.79492464,
0.49391643
],
[
0.89144791,
0.33659546,
0.26132269
],
[
0.72852429,
0.25304574,
0.72681191
],
[
0.42774923,
0.03745815999999991,
0.11256988
],
[
0.19217415,
0.55193094,
0.87571021
],
[
0.26231515,
0.33390177,
0.25936971
]
] | [
[
3.5098369719607128,
0,
-1.3258480600572806
],
[
-1.4347741522972401,
2.6990791021112748,
-1.541514870945439
],
[
0,
0,
6.13399
]
] | [
true,
true,
true
] |
C-102757-2964-20 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.44609000
_cell_length_b 6.09683000
_cell_length_c 8.16860000
_cell_angle_alpha 93.45580000
_cell_angle_beta 91.39944000
_cell_angle_gamma 101.63891000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C18
_cell_volume 119.01634315
_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 0.46844366 0.20281138 0.92311547 1
C C1 1 0.02410331 0.72557440 0.18134777 1
C C2 1 0.55796207 0.77198133 0.73844081 1
C C3 1 0.38378604 0.15708298 0.74713222 1
C C4 1 0.87200451 0.45531437 0.57143496 1
C C5 1 1.13675402 0.90490528 0.69621914 1
C C6 1 1.02499351 0.71632210 0.00290126 1
C C7 1 0.98764987 0.22171501 1.00448886 1
C C8 1 1.03850876 0.25741194 0.17558425 1
C C9 1 0.52756478 0.73248217 0.26745260 1
C C10 1 0.92952351 0.24286087 0.66426311 1
C C11 1 0.52497004 0.71970867 0.91650332 1
C C12 1 0.55863727 0.27725770 0.25730557 1
C C13 1 -0.37539251 0.26901115 0.43277214 1
C C14 1 0.52494363 0.77780002 0.45105070 1
C C15 1 0.44617951 0.59609312 0.58344339 1
C C16 1 0.07759968 0.90862551 0.50783261 1
C C17 1 0.06381094 0.15083331 0.49175852 1
| -154.167379 | 1 | 1 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.44609000
_cell_length_b 6.09404159
_cell_length_c 8.16860000
_cell_angle_alpha 85.97975063
_cell_angle_beta 88.60056000
_cell_angle_gamma 78.48906144
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C18
_cell_volume 119.01634315
_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 0.73436772 0.79718862 0.92311547 1.0
C C1 1 0.70147109 0.27442560 0.18134777 1.0
C C2 1 0.21401926 0.22801867 0.73844081 1.0
C C3 1 0.77329694 0.84291702 0.74713222 1.0
C C4 1 0.58330986 0.54468563 0.57143496 1.0
C C5 1 0.76815126 0.09509472 0.69621914 1.0
C C6 1 0.69132859 0.28367790 0.00290126 1.0
C C7 1 0.23406514 0.77828499 0.00448886 1.0
C C8 1 0.21890318 0.74258806 0.17558425 1.0
C C9 1 0.20491739 0.26751783 0.26745260 1.0
C C10 1 0.31333736 0.75713913 0.66426311 1.0
C C11 1 0.19473863 0.28029133 0.91650332 1.0
C C12 1 0.71862043 0.72274230 0.25730557 1.0
C C13 1 0.64440366 0.73098885 0.43277214 1.0
C C14 1 0.25285639 0.22219998 0.45105070 1.0
C C15 1 0.14991361 0.40390688 0.58344339 1.0
C C16 1 0.83102583 0.09137449 0.50783261 1.0
C C17 1 0.08702237 0.84916669 0.49175852 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 18 | [
[
0.46844366,
0.20281138,
0.92311547
],
[
0.02410331,
0.7255744,
0.18134777
],
[
0.55796207,
0.77198133,
0.73844081
],
[
0.38378604,
0.15708298,
0.74713222
],
[
0.87200451,
0.45531437,
0.57143496
],
[
0.13675401999999992,
0.90490528,
0.69621914
],
[
0.024993510000000052,
0.7163221,
0.00290126
],
[
0.98764987,
0.22171501,
0.004488859999999928
],
[
0.03850876000000003,
0.25741194,
0.17558425
],
[
0.52756478,
0.73248217,
0.2674526
],
[
0.92952351,
0.24286087,
0.66426311
],
[
0.52497004,
0.71970867,
0.91650332
],
[
0.55863727,
0.2772577,
0.25730557
],
[
0.62460749,
0.26901115,
0.43277214
],
[
0.52494363,
0.77780002,
0.4510507
],
[
0.44617951,
0.59609312,
0.58344339
],
[
0.07759968,
0.90862551,
0.50783261
],
[
0.06381094,
0.15083331,
0.49175852
]
] | [
[
2.4453604011392787,
0,
-0.05973940608965428
],
[
-1.239338543295602,
5.958213990278524,
-0.36750791835170493
],
[
0,
0,
8.1686
]
] | [
true,
true,
true
] |
C-73615-2489-32 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42976000
_cell_length_b 4.68358000
_cell_length_c 5.66762000
_cell_angle_alpha 108.26089000
_cell_angle_beta 101.09371000
_cell_angle_gamma 103.75079000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 56.94897218
_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 0.22434964 0.16408191 0.98243527 1
C C1 1 0.72120306 0.74445823 0.39656609 1
C C2 1 0.72456862 0.91397850 0.23257313 1
C C3 1 0.72383137 0.41346403 0.73171021 1
C C4 1 0.22392206 0.66320722 0.48171795 1
C C5 1 0.22161201 0.49519758 0.64704705 1
C C6 1 0.72240230 0.24619614 -0.10191260 1
C C7 1 0.22197435 0.99542839 1.14757490 1
| -154.442816 | 12 | 12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20241104
_cell_length_b 2.43065323
_cell_length_c 3.05869843
_cell_angle_alpha 90.00000000
_cell_angle_beta 114.29871220
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C4
_cell_volume 28.47561986
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.66642745 0.50000000 0.49842345 1.0
C C1 1 0.33357255 0.50000000 0.50157655 1.0
C C2 1 0.16642745 0.00000000 0.49842345 1.0
C C3 1 0.83357255 0.00000000 0.50157655 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6
] | 8 | [
[
0.22434964,
0.16408191,
0.98243527
],
[
0.72120306,
0.74445823,
0.39656609
],
[
0.72456862,
0.9139785,
0.23257313
],
[
0.72383137,
0.41346403,
0.73171021
],
[
0.22392206,
0.66320722,
0.48171795
],
[
0.22161201,
0.49519758,
0.64704705
],
[
0.7224023,
0.24619614,
0.8980874
],
[
0.22197435,
0.99542839,
0.14757489999999995
]
] | [
[
2.3843570025869583,
0,
-0.4675204186070745
],
[
-1.4222418892198965,
4.214187791176477,
-1.467573127870413
],
[
0,
0,
5.66762
]
] | [
true,
true,
true
] |
C-134216-4713-23 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.03498000
_cell_length_b 2.43067000
_cell_length_c 8.74425000
_cell_angle_alpha 106.19809000
_cell_angle_beta 69.98093000
_cell_angle_gamma 93.16328000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 58.14493676
_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 0.67863639 0.08782871 1.03259308 1
C C1 1 0.68717573 0.00400897 0.44816775 1
C C2 1 0.67916219 0.58826142 0.53268690 1
C C3 1 0.69218329 0.83719101 0.28100950 1
C C4 1 0.66478896 0.75504527 0.70069867 1
C C5 1 0.66056476 0.33914963 0.78485799 1
C C6 1 0.69180549 0.25333319 0.19736188 1
C C7 1 0.67201498 0.50433310 0.94973553 1
| -154.446811 | 2 | 2 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43067000
_cell_length_b 3.03498000
_cell_length_c 7.89727963
_cell_angle_alpha 88.72543042
_cell_angle_beta 88.84739414
_cell_angle_gamma 86.83672000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 58.14493676
_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 0.75031903 0.95526052 0.54142877 1.0
C C1 1 0.25092462 0.53114651 0.95700344 1.0
C C2 1 0.74907538 0.46885349 0.04299656 1.0
C C3 1 0.25126491 0.69329720 0.78984519 1.0
C C4 1 0.74873509 0.30670280 0.21015481 1.0
C C5 1 0.24937504 0.22106724 0.29369368 1.0
C C6 1 0.75062496 0.77893276 0.70630632 1.0
C C7 1 0.24968097 0.04473948 0.45857123 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6
] | 8 | [
[
0.67863639,
0.08782871,
0.03259308000000005
],
[
0.68717573,
0.00400897,
0.44816775
],
[
0.67916219,
0.58826142,
0.5326869
],
[
0.69218329,
0.83719101,
0.2810095
],
[
0.66478896,
0.75504527,
0.70069867
],
[
0.66056476,
0.33914963,
0.78485799
],
[
0.69180549,
0.25333319,
0.19736188
],
[
0.67201498,
0.5043331,
0.94973553
]
] | [
[
2.8516026621943,
0,
1.0389734632638037
],
[
0.10429472139268789,
2.3318484698147093,
-0.6780575003732492
],
[
0,
0,
8.74425
]
] | [
true,
true,
true
] |
C-130526-2423-26 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48126000
_cell_length_b 3.74201000
_cell_length_c 5.36218000
_cell_angle_alpha 134.18654000
_cell_angle_beta 89.95073000
_cell_angle_gamma 90.00598000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.70117753
_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 0.56373168 0.44798938 0.15982088 1
C C1 1 1.06366595 0.21856210 0.15960922 1
C C2 1 0.56357731 0.42034168 0.86436660 1
C C3 1 0.56375364 0.01011993 0.45502648 1
C C4 1 0.06362820 0.65671853 0.86419624 1
C C5 1 0.06377892 0.24680309 0.45459218 1
| -154.155886 | 51 | 51 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48126000
_cell_length_b 3.74201000
_cell_length_c 3.84508457
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.70122466
_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 0.75000000 0.88539219 0.50000000 1.0
C C1 1 0.25000000 0.11460781 0.50000000 1.0
C C2 1 0.75000000 0.61758561 0.20454572 1.0
C C3 1 0.75000000 0.61758561 0.79545428 1.0
C C4 1 0.25000000 0.38241439 0.20454572 1.0
C C5 1 0.25000000 0.38241439 0.79545428 1.0
| [
6,
6,
6,
6,
6,
6
] | 6 | [
[
0.56373168,
0.44798938,
0.15982088
],
[
0.06366595000000008,
0.2185621,
0.15960922
],
[
0.56357731,
0.42034168,
0.8643666
],
[
0.56375364,
0.01011993,
0.45502648
],
[
0.0636282,
0.65671853,
0.86419624
],
[
0.06377892,
0.24680309,
0.45459218
]
] | [
[
2.4812590825928686,
0,
0.002133694072619069
],
[
0.001852270206575857,
2.683298812042806,
-2.6081684942665704
],
[
0,
0,
5.36218
]
] | [
true,
true,
true
] |
C-141045-9787-20 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43623000
_cell_length_b 5.23817000
_cell_length_c 6.06877000
_cell_angle_alpha 100.95503000
_cell_angle_beta 119.48772000
_cell_angle_gamma 95.76404000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 64.45771324
_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 0.09021870 0.58219722 0.49679225 1
C C1 1 0.79476076 0.86826659 0.13782240 1
C C2 1 0.62730576 1.01431782 0.92905823 1
C C3 1 0.28927306 0.37749607 0.64663256 1
C C4 1 0.41848536 -0.16556239 0.25603699 1
C C5 1 0.65432325 0.38459817 0.23352403 1
C C6 1 -0.08380681 1.00041824 0.75790150 1
C C7 1 0.64687515 0.75610646 0.51244635 1
C C8 1 0.98797915 0.27788464 0.12789134 1
C C9 1 0.81622132 0.25992369 0.68096235 1
| -154.13277 | 5 | 5 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.40332574
_cell_length_b 8.38414593
_cell_length_c 2.43623000
_cell_angle_alpha 90.00000000
_cell_angle_beta 99.68393319
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C20
_cell_volume 128.92875688
_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 0.21606030 0.28714745 0.55241054 1.0
C C1 1 0.25251054 0.60966706 0.48889863 1.0
C C2 1 0.28393970 0.78714745 0.44758946 1.0
C C3 1 0.24748946 0.10966706 0.51110137 1.0
C C4 1 0.21031774 0.53364528 0.98338862 1.0
C C5 1 0.44649394 0.31998203 0.72503777 1.0
C C6 1 0.37639517 0.86570333 0.98754530 1.0
C C7 1 0.12360483 0.36570333 0.01245470 1.0
C C8 1 0.55350606 0.31998203 0.27496223 1.0
C C9 1 0.28968226 0.03364528 0.01661138 1.0
C C10 1 0.71606030 0.78714745 0.55241054 1.0
C C11 1 0.75251054 0.10966706 0.48889863 1.0
C C12 1 0.78393970 0.28714745 0.44758946 1.0
C C13 1 0.74748946 0.60966706 0.51110137 1.0
C C14 1 0.71031774 0.03364528 0.98338862 1.0
C C15 1 0.94649393 0.81998203 0.72503777 1.0
C C16 1 0.87639516 0.36570333 0.98754530 1.0
C C17 1 0.62360484 0.86570334 0.01245470 1.0
C C18 1 0.05350606 0.81998203 0.27496223 1.0
C C19 1 0.78968226 0.53364528 0.01661138 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 10 | [
[
0.0902187,
0.58219722,
0.49679225
],
[
0.79476076,
0.86826659,
0.1378224
],
[
0.62730576,
0.014317820000000037,
0.92905823
],
[
0.28927306,
0.37749607,
0.64663256
],
[
0.41848536,
0.8344376099999999,
0.25603699
],
[
0.65432325,
0.38459817,
0.23352403
],
[
0.91619319,
0.00041823999999990313,
0.7579015
],
[
0.64687515,
0.75610646,
0.51244635
],
[
0.98797915,
0.27788464,
0.12789134
],
[
0.81622132,
0.25992369,
0.68096235
]
] | [
[
2.1206437266321325,
0,
-1.1992025673737456
],
[
-1.1672874436743665,
5.008486453012977,
-0.9954538777490675
],
[
0,
0,
6.06877
]
] | [
true,
true,
true
] |
C-134216-4713-46 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45388000
_cell_length_b 5.61736000
_cell_length_c 5.61378000
_cell_angle_alpha 93.16155000
_cell_angle_beta 64.01457000
_cell_angle_gamma 64.07371000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 59.57437988
_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 0.02717263 0.53171535 0.90649088 1
C C1 1 0.26369180 0.24143475 0.46105029 1
C C2 1 0.26389785 0.42632279 0.27531155 1
C C3 1 1.02641995 0.87249238 0.56572230 1
C C4 1 0.89964181 0.43626440 0.12995392 1
C C5 1 0.66159068 0.72727775 0.57583952 1
C C6 1 -0.10074193 0.09616065 0.47097789 1
C C7 1 0.66265791 0.54183072 0.76110036 1
| -154.154943 | 65 | 65 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95210624
_cell_length_b 8.15767248
_cell_length_c 2.45388000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 119.14896111
_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 0.78188601 0.32961149 0.00000000 1.0
C C1 1 0.14974661 0.40719148 0.50000000 1.0
C C2 1 0.14974661 0.59280852 0.50000000 1.0
C C3 1 0.78188601 0.67038851 0.00000000 1.0
C C4 1 0.21811399 0.67038851 0.00000000 1.0
C C5 1 0.85025339 0.59280852 0.50000000 1.0
C C6 1 0.21811399 0.32961149 0.00000000 1.0
C C7 1 0.85025339 0.40719148 0.50000000 1.0
C C8 1 0.28188601 0.82961149 0.00000000 1.0
C C9 1 0.64974661 0.90719148 0.50000000 1.0
C C10 1 0.64974661 0.09280852 0.50000000 1.0
C C11 1 0.28188601 0.17038851 0.00000000 1.0
C C12 1 0.71811399 0.17038851 0.00000000 1.0
C C13 1 0.35025339 0.09280852 0.50000000 1.0
C C14 1 0.71811399 0.82961149 0.00000000 1.0
C C15 1 0.35025339 0.90719148 0.50000000 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6
] | 8 | [
[
0.02717263,
0.53171535,
0.90649088
],
[
0.2636918,
0.24143475,
0.46105029
],
[
0.26389785,
0.42632279,
0.27531155
],
[
0.02641994999999997,
0.87249238,
0.5657223
],
[
0.89964181,
0.4362644,
0.12995392
],
[
0.66159068,
0.72727775,
0.57583952
],
[
0.89925807,
0.09616065,
0.47097789
],
[
0.66265791,
0.54183072,
0.76110036
]
] | [
[
2.2058062101732436,
0,
1.0751493001258712
],
[
2.8832066330397543,
4.811015835410672,
-0.3098056039249757
],
[
0,
0,
5.61378
]
] | [
true,
true,
true
] |
C-134208-315-21 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47080000
_cell_length_b 4.78546000
_cell_length_c 7.27035000
_cell_angle_alpha 104.06870000
_cell_angle_beta 100.45130000
_cell_angle_gamma 119.19444000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 68.07251798
_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 0.67463709 0.81235261 0.40222640 1
C C1 1 0.10515158 0.20865262 0.09292025 1
C C2 1 0.27108875 0.95390652 0.34155749 1
C C3 1 0.62959645 0.28818010 -0.00222244 1
C C4 1 0.16614650 0.65053344 0.00637592 1
C C5 1 0.29605624 0.21559436 0.77431662 1
C C6 1 -0.17443350 0.84145512 0.62619470 1
C C7 1 0.30000624 0.42565191 0.31410286 1
C C8 1 0.91221298 0.85468739 0.10273999 1
C C9 1 0.99642998 0.44404406 0.77813107 1
C C10 1 1.11968925 0.62131652 0.62856581 1
C C11 1 0.74934694 0.34000357 0.40870523 1
| -154.176871 | 1 | 1 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47080000
_cell_length_b 4.17979203
_cell_length_c 6.84811301
_cell_angle_alpha 101.59810031
_cell_angle_beta 99.94142382
_cell_angle_gamma 91.87244260
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 68.07251798
_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 0.13771552 0.41012621 0.59777360 1.0
C C1 1 0.10350104 0.11573237 0.90707975 1.0
C C2 1 0.68281777 0.61234903 0.65844251 1.0
C C3 1 0.65858365 0.29040254 0.00222244 1.0
C C4 1 0.48438694 0.64415752 0.99362408 1.0
C C5 1 0.91953812 0.44127774 0.22568338 1.0
C C6 1 0.01588862 0.21526042 0.37380530 1.0
C C7 1 0.12564567 0.11154905 0.68589714 1.0
C C8 1 0.94247441 0.75194740 0.89726001 1.0
C C9 1 0.44761408 0.66591299 0.22186893 1.0
C C10 1 0.50162727 0.99275071 0.37143419 1.0
C C11 1 0.59065663 0.93129834 0.59129477 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 12 | [
[
0.67463709,
0.81235261,
0.4022264
],
[
0.10515158,
0.20865262,
0.09292025
],
[
0.27108875,
0.95390652,
0.34155749
],
[
0.62959645,
0.2881801,
0.99777756
],
[
0.1661465,
0.65053344,
0.00637592
],
[
0.29605624,
0.21559436,
0.77431662
],
[
0.8255665,
0.84145512,
0.6261947
],
[
0.30000624,
0.42565191,
0.31410286
],
[
0.91221298,
0.85468739,
0.10273999
],
[
0.99642998,
0.44404406,
0.77813107
],
[
0.11968924999999997,
0.62131652,
0.62856581
],
[
0.74934694,
0.34000357,
0.40870523
]
] | [
[
2.429808064288583,
0,
-0.4482024215889197
],
[
-2.588184532371377,
3.8534038556177777,
-1.1632742426030067
],
[
0,
0,
7.27035
]
] | [
true,
true,
true
] |
C-107752-5318-33 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48743000
_cell_length_b 3.87789000
_cell_length_c 7.12612000
_cell_angle_alpha 86.01934000
_cell_angle_beta 100.04420000
_cell_angle_gamma 89.99319000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 67.51637389
_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 0.52126452 0.33791923 0.19751111 1
C C1 1 0.84804528 0.62166533 0.85520275 1
C C2 1 0.23438203 0.30280779 0.63676680 1
C C3 1 0.43080780 0.10114096 1.01783990 1
C C4 1 0.93150280 0.85875646 1.01911998 1
C C5 1 0.70546393 0.13674060 0.57763680 1
C C6 1 0.60268531 0.05650492 0.36283650 1
C C7 1 0.34637899 0.38287560 0.85216821 1
C C8 1 1.02068561 0.58065151 0.19616839 1
C C9 1 0.10127754 0.81854263 0.35975286 1
C C10 1 1.19855712 0.65644913 0.56170852 1
C C11 1 -0.25621383 0.78347195 0.65368989 1
| -154.324479 | 12 | 12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.03380317
_cell_length_b 2.48743000
_cell_length_c 3.87789000
_cell_angle_alpha 90.00000000
_cell_angle_beta 94.04393145
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C24
_cell_volume 135.03274962
_cell_formula_units_Z 24
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.45477164 0.50000000 0.61838914 1.0
C C1 1 0.12592582 0.50000000 0.90213523 1.0
C C2 1 0.23514380 0.00000000 0.58327770 1.0
C C3 1 0.54522836 0.50000000 0.38161086 1.0
C C4 1 0.54396721 0.00000000 0.13922637 1.0
C C5 1 0.26485620 0.50000000 0.41672230 1.0
C C6 1 0.37210895 0.50000000 0.33697482 1.0
C C7 1 0.12789105 0.00000000 0.66302518 1.0
C C8 1 0.45603279 0.00000000 0.86077363 1.0
C C9 1 0.37407418 0.00000000 0.09786477 1.0
C C10 1 0.27267294 0.00000000 0.93691903 1.0
C C11 1 0.22732706 0.50000000 0.06308097 1.0
C C12 1 0.95477164 0.00000000 0.61838914 1.0
C C13 1 0.62592582 0.00000000 0.90213523 1.0
C C14 1 0.73514380 0.50000000 0.58327770 1.0
C C15 1 0.04522836 0.00000000 0.38161086 1.0
C C16 1 0.04396721 0.50000000 0.13922637 1.0
C C17 1 0.76485620 0.00000000 0.41672230 1.0
C C18 1 0.87210895 0.00000000 0.33697482 1.0
C C19 1 0.62789105 0.50000000 0.66302518 1.0
C C20 1 0.95603279 0.50000000 0.86077363 1.0
C C21 1 0.87407418 0.50000000 0.09786477 1.0
C C22 1 0.77267294 0.50000000 0.93691903 1.0
C C23 1 0.72732706 0.00000000 0.06308097 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 12 | [
[
0.52126452,
0.33791923,
0.19751111
],
[
0.84804528,
0.62166533,
0.85520275
],
[
0.23438203,
0.30280779,
0.6367668
],
[
0.4308078,
0.10114096,
0.01783990000000002
],
[
0.9315028,
0.85875646,
0.019119979999999925
],
[
0.70546393,
0.1367406,
0.5776368
],
[
0.60268531,
0.05650492,
0.3628365
],
[
0.34637899,
0.3828756,
0.85216821
],
[
0.02068560999999991,
0.58065151,
0.19616839
],
[
0.10127754,
0.81854263,
0.35975286
],
[
0.19855712000000003,
0.65644913,
0.56170852
],
[
0.74378617,
0.78347195,
0.65368989
]
] | [
[
2.449306408124206,
0,
-0.43382729746028936
],
[
0.048149846153489384,
3.8682350825974674,
0.2692021362797095
],
[
0,
0,
7.12612
]
] | [
true,
true,
true
] |
C-145329-3191-34 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45220000
_cell_length_b 4.51084000
_cell_length_c 7.05632000
_cell_angle_alpha 81.00646000
_cell_angle_beta 110.35649000
_cell_angle_gamma 105.76447000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 70.26068006
_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 0.94793004 0.32003078 0.34735829 1
C C1 1 0.29995503 0.30692609 0.70797690 1
C C2 1 1.03354176 0.10994568 0.53864111 1
C C3 1 0.15810843 0.67694613 0.38127807 1
C C4 1 0.16860741 0.63576685 0.91028803 1
C C5 1 0.28973584 0.23556995 0.23131864 1
C C6 1 0.46554797 0.18897169 0.93128459 1
C C7 1 1.06868684 0.88732369 0.18585264 1
C C8 1 0.12290310 0.33714790 0.01417725 1
C C9 1 -0.17218438 0.76185681 0.50915187 1
C C10 1 0.90653711 0.53805124 0.69945486 1
C C11 1 0.42289663 0.87923960 0.04303734 1
| -154.120223 | 8 | 8 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.68234450
_cell_length_b 2.45220000
_cell_length_c 6.61562801
_cell_angle_alpha 90.00000000
_cell_angle_beta 93.92840019
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C24
_cell_volume 140.52137123
_cell_formula_units_Z 24
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.21945903 0.50000000 0.65264171 1.0
C C1 1 0.21290668 0.50000000 0.29202310 1.0
C C2 1 0.11441648 0.50000000 0.46135889 1.0
C C3 1 0.39791670 0.50000000 0.61872193 1.0
C C4 1 0.37732707 0.00000000 0.08971197 1.0
C C5 1 0.17722861 0.00000000 0.76868136 1.0
C C6 1 0.15392948 0.50000000 0.06871541 1.0
C C7 1 0.50310548 0.50000000 0.81414736 1.0
C C8 1 0.22801759 0.00000000 0.98582275 1.0
C C9 1 0.44037204 0.00000000 0.49084813 1.0
C C10 1 0.32846926 0.00000000 0.30054514 1.0
C C11 1 0.49906344 0.00000000 0.95696266 1.0
C C12 1 0.71945903 0.00000000 0.65264171 1.0
C C13 1 0.71290668 0.00000000 0.29202310 1.0
C C14 1 0.61441648 0.00000000 0.46135889 1.0
C C15 1 0.89791671 0.00000000 0.61872193 1.0
C C16 1 0.87732707 0.50000000 0.08971197 1.0
C C17 1 0.67722861 0.50000000 0.76868136 1.0
C C18 1 0.65392948 0.00000000 0.06871541 1.0
C C19 1 0.00310548 0.00000000 0.81414736 1.0
C C20 1 0.72801759 0.50000000 0.98582275 1.0
C C21 1 0.94037204 0.50000000 0.49084813 1.0
C C22 1 0.82846926 0.50000000 0.30054514 1.0
C C23 1 0.99906344 0.50000000 0.95696266 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 12 | [
[
0.94793004,
0.32003078,
0.34735829
],
[
0.29995503,
0.30692609,
0.7079769
],
[
0.03354176000000009,
0.10994568,
0.53864111
],
[
0.15810843,
0.67694613,
0.38127807
],
[
0.16860741,
0.63576685,
0.91028803
],
[
0.28973584,
0.23556995,
0.23131864
],
[
0.46554797,
0.18897169,
0.93128459
],
[
0.06868684000000003,
0.88732369,
0.18585264
],
[
0.1229031,
0.3371479,
0.01417725
],
[
0.82781562,
0.76185681,
0.50915187
],
[
0.90653711,
0.53805124,
0.69945486
],
[
0.42289663,
0.8792396,
0.04303734
]
] | [
[
2.299051336764132,
0,
-0.8530227376354376
],
[
-1.0455244936368757,
4.330972363995024,
0.705148509972692
],
[
0,
0,
7.05632
]
] | [
true,
true,
true
] |
C-184058-8674-44 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48140000
_cell_length_b 3.68973000
_cell_length_c 4.89494000
_cell_angle_alpha 67.05427000
_cell_angle_beta 59.53727000
_cell_angle_gamma 70.34339000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.02588021
_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 0.84589554 0.48767982 0.21139969 1
C C1 1 0.15854149 1.00471755 0.63998405 1
C C2 1 0.82873390 0.93277787 0.00517828 1
C C3 1 0.14244403 0.45003792 0.43362345 1
C C4 1 0.11966482 0.08990268 0.13601752 1
C C5 1 -0.13195289 0.84822336 0.50866441 1
| -154.312169 | 12 | 12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.94942614
_cell_length_b 2.48140000
_cell_length_c 4.21923820
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.67555333
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 70.05176104
_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 0.24061387 0.00000000 0.38888812 1.0
C C1 1 0.48209501 0.50000000 0.81747248 1.0
C C2 1 0.01790499 0.00000000 0.18252752 1.0
C C3 1 0.25938613 0.50000000 0.61111188 1.0
C C4 1 0.43950245 0.00000000 0.31350595 1.0
C C5 1 0.06049755 0.50000000 0.68649405 1.0
C C6 1 0.74061387 0.50000000 0.38888812 1.0
C C7 1 0.98209501 0.00000000 0.81747248 1.0
C C8 1 0.51790499 0.50000000 0.18252752 1.0
C C9 1 0.75938613 0.00000000 0.61111188 1.0
C C10 1 0.93950245 0.50000000 0.31350595 1.0
C C11 1 0.56049755 0.00000000 0.68649405 1.0
| [
6,
6,
6,
6,
6,
6
] | 6 | [
[
0.84589554,
0.48767982,
0.21139969
],
[
0.15854149,
0.00471755000000007,
0.63998405
],
[
0.8287339,
0.93277787,
0.00517828
],
[
0.14244403,
0.45003792,
0.43362345
],
[
0.11966482,
0.08990268,
0.13601752
],
[
0.86804711,
0.84822336,
0.50866441
]
] | [
[
2.1388653698469535,
0,
1.2580146619453423
],
[
0.5938619840692437,
3.3454784471273613,
1.4384746701223627
],
[
0,
0,
4.89494
]
] | [
true,
true,
true
] |
C-152591-5216-9 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.37845000
_cell_length_b 3.42014000
_cell_length_c 4.23965000
_cell_angle_alpha 77.23388000
_cell_angle_beta 77.76896000
_cell_angle_gamma 64.91018000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 42.88026263
_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 0.80463724 -0.13863028 0.71213259 1
C C1 1 0.53396919 0.81892752 1.01873239 1
C C2 1 0.59091239 0.26162098 0.52152245 1
C C3 1 1.19072803 0.47648203 0.71228972 1
C C4 1 0.74871521 0.41883431 0.20921144 1
C C5 1 0.14950345 0.20441985 1.01891051 1
| -154.10218 | 12 | 12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73677774
_cell_length_b 3.64855385
_cell_length_c 4.23965000
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.86259099
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 85.77096787
_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 0.32756690 0.19223287 0.65338896 1.0
C C1 1 0.17243310 0.30776713 0.34661104 1.0
C C2 1 0.92083010 0.00000000 0.84399910 1.0
C C3 1 0.82756689 0.30776713 0.65338896 1.0
C C4 1 0.07916990 0.00000000 0.15600090 1.0
C C5 1 0.67243310 0.19223287 0.34661104 1.0
C C6 1 0.82756689 0.69223287 0.65338896 1.0
C C7 1 0.67243311 0.80776713 0.34661104 1.0
C C8 1 0.42083010 0.50000000 0.84399910 1.0
C C9 1 0.32756689 0.80776713 0.65338896 1.0
C C10 1 0.57916990 0.50000000 0.15600090 1.0
C C11 1 0.17243310 0.69223287 0.34661104 1.0
| [
6,
6,
6,
6,
6,
6
] | 6 | [
[
0.80463724,
0.86136972,
0.71213259
],
[
0.53396919,
0.81892752,
0.018732390000000043
],
[
0.59091239,
0.26162098,
0.52152245
],
[
0.19072803000000005,
0.47648203,
0.71228972
],
[
0.74871521,
0.41883431,
0.20921144
],
[
0.14950345,
0.20441985,
0.01891050999999999
]
] | [
[
3.3017634607950206,
0,
0.715739094544156
],
[
1.3201264515852673,
3.063243172375028,
0.755754615151417
],
[
0,
0,
4.23965
]
] | [
true,
true,
true
] |
C-184040-7075-20 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46312000
_cell_length_b 3.39408000
_cell_length_c 5.28790000
_cell_angle_alpha 86.51638000
_cell_angle_beta 89.96682000
_cell_angle_gamma 68.72421000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 41.10696717
_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 0.22166311 1.09687785 0.85656826 1
C C1 1 0.67293964 0.19726577 0.45462610 1
C C2 1 0.25902574 0.02729777 0.13164990 1
C C3 1 1.07890774 0.38525704 0.32808667 1
C C4 1 -0.29467450 1.13032892 0.72967546 1
C C5 1 0.85345167 0.83884975 0.25728502 1
| -154.164374 | 12 | 12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.32551047
_cell_length_b 2.46312000
_cell_length_c 5.28790000
_cell_angle_alpha 90.00000000
_cell_angle_beta 93.72581518
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 82.21394818
_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 0.25816880 0.00000000 0.06344640 1.0
C C1 1 0.20797485 0.50000000 0.66150424 1.0
C C2 1 0.29202515 0.00000000 0.33849576 1.0
C C3 1 0.11397921 0.00000000 0.53496481 1.0
C C4 1 0.24183120 0.50000000 0.93655360 1.0
C C5 1 0.88602079 0.00000000 0.46503519 1.0
C C6 1 0.75816880 0.50000000 0.06344640 1.0
C C7 1 0.70797485 0.00000000 0.66150424 1.0
C C8 1 0.79202515 0.50000000 0.33849576 1.0
C C9 1 0.61397921 0.50000000 0.53496481 1.0
C C10 1 0.74183120 0.00000000 0.93655360 1.0
C C11 1 0.38602079 0.50000000 0.46503519 1.0
| [
6,
6,
6,
6,
6,
6
] | 6 | [
[
0.22166311,
0.09687785000000004,
0.85656826
],
[
0.67293964,
0.19726577,
0.4546261
],
[
0.25902574,
0.02729777,
0.1316499
],
[
0.07890774,
0.38525704,
0.32808667
],
[
0.7053255,
0.13032891999999996,
0.72967546
],
[
0.85345167,
0.83884975,
0.25728502
]
] | [
[
2.4631195869876277,
0,
0.0014263933177388207
],
[
1.2314482180791912,
3.156070564977823,
0.20623511211758408
],
[
0,
0,
5.2879
]
] | [
true,
true,
true
] |
C-76004-9092-18 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.70161000
_cell_length_b 4.94093000
_cell_length_c 4.20289000
_cell_angle_alpha 98.58947000
_cell_angle_beta 68.58177000
_cell_angle_gamma 57.05474000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 53.76724448
_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 0.99221982 0.37264753 0.48112123 1
C C1 1 0.08932934 0.79151428 0.92149162 1
C C2 1 0.79159380 1.13020025 0.89241916 1
C C3 1 0.51174307 0.45461561 0.55313869 1
C C4 1 0.60854478 0.12749980 0.62106835 1
C C5 1 0.03041301 0.79022100 0.25301300 1
C C6 1 0.32851057 0.45161671 0.28207530 1
C C7 1 0.12796580 0.20918262 0.69369046 1
| -154.08826 | 2 | 2 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.70161000
_cell_length_b 4.20289000
_cell_length_c 4.26869842
_cell_angle_alpha 60.69002988
_cell_angle_beta 76.25086423
_cell_angle_gamma 68.58177000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 53.76724448
_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 0.01385946 0.39371539 0.41826754 1.0
C C1 1 0.52983574 0.83408577 0.99940079 1.0
C C2 1 0.57078616 0.80501331 0.66071482 1.0
C C3 1 0.61535079 0.46573285 0.33629946 1.0
C C4 1 0.38464921 0.53426715 0.66370054 1.0
C C5 1 0.47016426 0.16591423 0.00059921 1.0
C C6 1 0.42921384 0.19498669 0.33928518 1.0
C C7 1 0.98614054 0.60628461 0.58173246 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6
] | 8 | [
[
0.99221982,
0.37264753,
0.48112123
],
[
0.08932934,
0.79151428,
0.92149162
],
[
0.7915938,
0.1302002499999999,
0.89241916
],
[
0.51174307,
0.45461561,
0.55313869
],
[
0.60854478,
0.1274998,
0.62106835
],
[
0.03041301,
0.790221,
0.253013
],
[
0.32851057,
0.45161671,
0.2820753
],
[
0.1279658,
0.20918262,
0.69369046
]
] | [
[
3.4459756089155458,
0,
1.3517280402725735
],
[
3.175867475226195,
3.7124238763713735,
-0.7379458021075325
],
[
0,
0,
4.20289
]
] | [
true,
true,
true
] |
C-184068-6075-16 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47977000
_cell_length_b 3.68669000
_cell_length_c 4.88874000
_cell_angle_alpha 93.00683000
_cell_angle_beta 120.40573000
_cell_angle_gamma 109.59399000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 34.93033550
_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 0.43319651 0.69648363 1.22795140 1
C C1 1 0.31041892 0.29930019 0.30374815 1
C C2 1 0.05192754 0.33896694 0.52592430 1
C C3 1 0.48135363 0.78482820 0.73227262 1
C C4 1 -0.07121073 -0.05871722 0.60167565 1
C C5 1 0.88162703 0.85382887 0.09731647 1
| -154.309831 | 12 | 12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.94641060
_cell_length_b 2.47977000
_cell_length_c 4.21636121
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.86957311
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 69.86080147
_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 0.43853468 0.50000000 0.31313788 1.0
C C1 1 0.23994296 0.50000000 0.38893463 1.0
C C2 1 0.26005704 0.00000000 0.61106537 1.0
C C3 1 0.48270697 0.00000000 0.81745910 1.0
C C4 1 0.56146532 0.50000000 0.68686212 1.0
C C5 1 0.51729303 0.00000000 0.18254090 1.0
C C6 1 0.93853468 0.00000000 0.31313788 1.0
C C7 1 0.73994296 0.00000000 0.38893463 1.0
C C8 1 0.76005704 0.50000000 0.61106537 1.0
C C9 1 0.98270697 0.50000000 0.81745910 1.0
C C10 1 0.06146532 0.00000000 0.68686212 1.0
C C11 1 0.01729303 0.50000000 0.18254090 1.0
| [
6,
6,
6,
6,
6,
6
] | 6 | [
[
0.43319651,
0.69648363,
0.22795140000000003
],
[
0.31041892,
0.29930019,
0.30374815
],
[
0.05192754,
0.33896694,
0.5259243
],
[
0.48135363,
0.7848282,
0.73227262
],
[
0.92878927,
0.94128278,
0.60167565
],
[
0.88162703,
0.85382887,
0.09731647
]
] | [
[
2.138710016816431,
0,
-1.25506124028633
],
[
-1.5469854671479955,
3.340826430565535,
-0.19338531838700912
],
[
0,
0,
4.88874
]
] | [
true,
true,
true
] |
C-157672-8945-4 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.67278000
_cell_length_b 5.47210000
_cell_length_c 4.81535000
_cell_angle_alpha 48.18517000
_cell_angle_beta 94.61146000
_cell_angle_gamma 118.44742000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.02280265
_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 0.83596179 0.13319278 0.76449649 1
C C1 1 0.77933037 0.07593574 0.32323944 1
C C2 1 0.43409177 0.72990071 -0.02273210 1
C C3 1 1.04878788 0.34610334 0.36020697 1
C C4 1 0.39365070 0.69245891 0.70637245 1
C C5 1 -0.00797011 0.28910712 0.91875266 1
| -154.097962 | 12 | 12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.64338087
_cell_length_b 8.91113139
_cell_length_c 2.67278000
_cell_angle_alpha 90.00000000
_cell_angle_beta 97.14679185
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 86.10200773
_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 0.50000000 0.92287191 0.50000000 1.0
C C1 1 0.69200000 0.67361487 0.49937438 1.0
C C2 1 0.19200000 0.82638513 0.49937438 1.0
C C3 1 0.80800000 0.82638513 0.50062562 1.0
C C4 1 0.30800000 0.67361487 0.50062562 1.0
C C5 1 0.00000000 0.57712809 0.50000000 1.0
C C6 1 0.00000000 0.42287191 0.50000000 1.0
C C7 1 0.19200000 0.17361487 0.49937438 1.0
C C8 1 0.69200000 0.32638513 0.49937438 1.0
C C9 1 0.30800000 0.32638513 0.50062562 1.0
C C10 1 0.80800000 0.17361487 0.50062562 1.0
C C11 1 0.50000000 0.07712809 0.50000000 1.0
| [
6,
6,
6,
6,
6,
6
] | 6 | [
[
0.83596179,
0.13319278,
0.76449649
],
[
0.77933037,
0.07593574,
0.32323944
],
[
0.43409177,
0.72990071,
0.9772679
],
[
0.048787879999999895,
0.34610334,
0.36020697
],
[
0.3936507,
0.69245891,
0.70637245
],
[
0.99202989,
0.28910712,
0.91875266
]
] | [
[
2.6641277234951937,
0,
-0.21488695005587688
],
[
-2.3208349776911668,
3.353635031115697,
3.6483880679553353
],
[
0,
0,
4.81535
]
] | [
true,
true,
true
] |
C-137379-9907-58 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.35885000
_cell_length_b 3.41104000
_cell_length_c 11.35136000
_cell_angle_alpha 85.72926000
_cell_angle_beta 85.75670000
_cell_angle_gamma 90.48115000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C22
_cell_volume 129.32519971
_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 0.87387961 0.75858007 1.08142332 1
C C1 1 1.03050528 0.10270323 0.75024354 1
C C2 1 0.60996857 0.33779059 0.47117366 1
C C3 1 0.69401971 0.77112180 0.75000077 1
C C4 1 -0.32115793 0.89510294 0.19678972 1
C C5 1 0.56027935 0.60976969 1.00648602 1
C C6 1 0.74748558 0.79896151 0.61515229 1
C C7 1 0.95255178 0.46794072 0.81313852 1
C C8 1 0.14198756 0.68106917 0.34497213 1
C C9 1 1.05933841 0.10827886 1.00665406 1
C C10 1 0.42649962 0.97581214 0.54070773 1
C C11 1 0.34349547 0.22783565 0.19669212 1
C C12 1 -0.00964354 1.04101088 0.27618063 1
C C13 1 0.20608485 0.42112760 0.08120040 1
C C14 1 0.29893790 0.81586585 0.81418797 1
C C15 1 -0.19509812 0.36769503 0.34487941 1
C C16 1 0.49234834 0.54318180 0.26821492 1
C C17 1 0.41090350 -0.03918579 0.93228185 1
C C18 1 0.74672346 0.29801213 0.93182600 1
C C19 1 1.06950915 0.11469804 0.61524428 1
C C20 1 0.92220575 0.47244364 0.54924360 1
C C21 1 0.27510031 0.64749635 0.47141947 1
| -154.318756 | 1 | 1 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.35885000
_cell_length_b 3.41104000
_cell_length_c 11.35136000
_cell_angle_alpha 94.27074000
_cell_angle_beta 94.24330000
_cell_angle_gamma 90.48115000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C22
_cell_volume 129.32519971
_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 0.12612039 0.24141993 0.08142332 1.0
C C1 1 0.96949472 0.89729677 0.75024354 1.0
C C2 1 0.39003143 0.66220941 0.47117366 1.0
C C3 1 0.30598029 0.22887820 0.75000077 1.0
C C4 1 0.32115793 0.10489706 0.19678972 1.0
C C5 1 0.43972065 0.39023031 0.00648602 1.0
C C6 1 0.25251442 0.20103849 0.61515229 1.0
C C7 1 0.04744822 0.53205928 0.81313852 1.0
C C8 1 0.85801244 0.31893083 0.34497213 1.0
C C9 1 0.94066159 0.89172114 0.00665406 1.0
C C10 1 0.57350038 0.02418786 0.54070773 1.0
C C11 1 0.65650453 0.77216435 0.19669212 1.0
C C12 1 0.00964354 0.95898912 0.27618063 1.0
C C13 1 0.79391515 0.57887240 0.08120040 1.0
C C14 1 0.70106210 0.18413415 0.81418797 1.0
C C15 1 0.19509812 0.63230497 0.34487941 1.0
C C16 1 0.50765166 0.45681820 0.26821492 1.0
C C17 1 0.58909650 0.03918579 0.93228185 1.0
C C18 1 0.25327654 0.70198787 0.93182600 1.0
C C19 1 0.93049085 0.88530196 0.61524428 1.0
C C20 1 0.07779425 0.52755636 0.54924360 1.0
C C21 1 0.72489969 0.35250365 0.47141947 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 22 | [
[
0.87387961,
0.75858007,
0.08142332000000008
],
[
0.03050528000000008,
0.10270323,
0.75024354
],
[
0.60996857,
0.33779059,
0.47117366
],
[
0.69401971,
0.7711218,
0.75000077
],
[
0.67884207,
0.89510294,
0.19678972
],
[
0.56027935,
0.60976969,
0.006486020000000092
],
[
0.74748558,
0.79896151,
0.61515229
],
[
0.95255178,
0.46794072,
0.81313852
],
[
0.14198756,
0.68106917,
0.34497213
],
[
0.059338410000000064,
0.10827886,
0.006654060000000017
],
[
0.42649962,
0.97581214,
0.54070773
],
[
0.34349547,
0.22783565,
0.19669212
],
[
0.99035646,
0.04101087999999997,
0.27618063
],
[
0.20608485,
0.4211276,
0.0812004
],
[
0.2989379,
0.81586585,
0.81418797
],
[
0.80490188,
0.36769503,
0.34487941
],
[
0.49234834,
0.5431818,
0.26821492
],
[
0.4109035,
0.96081421,
0.93228185
],
[
0.74672346,
0.29801213,
0.931826
],
[
0.06950915000000002,
0.11469804,
0.61524428
],
[
0.92220575,
0.47244364,
0.5492436
],
[
0.27510031,
0.64749635,
0.47141947
]
] | [
[
3.349642869210928,
0,
0.2485276066041414
],
[
-0.04757007959928151,
3.4012359002932806,
0.2540183451703332
],
[
0,
0,
11.35136
]
] | [
true,
true,
true
] |
C-145323-1843-16 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.28408000
_cell_length_b 3.28390000
_cell_length_c 4.30252000
_cell_angle_alpha 89.99885000
_cell_angle_beta 89.99823000
_cell_angle_gamma 81.50396000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 45.89171540
_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 0.53638610 0.57405136 0.64869268 1
C C1 1 0.39909120 0.71138721 0.32813901 1
C C2 1 0.30578954 0.34272205 0.14863533 1
C C3 1 0.89920881 0.21157997 0.64865997 1
C C4 1 0.66785142 -0.02001155 0.14865736 1
C C5 1 0.16807637 0.48020894 0.82813130 1
C C6 1 1.03625669 0.07382735 0.32810643 1
C C7 1 0.80603496 0.84292077 0.82814281 1
| -154.325115 | 64 | 64 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28748495
_cell_length_b 4.97552351
_cell_length_c 4.30252000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 91.78343100
_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 0.81909177 0.36517557 0.91027493 1.0
C C1 1 0.68090823 0.36517557 0.58972507 1.0
C C2 1 0.81909177 0.13482443 0.41027493 1.0
C C3 1 0.18090823 0.36517557 0.91027493 1.0
C C4 1 0.68090823 0.63482443 0.41027493 1.0
C C5 1 0.68090823 0.13482443 0.08972507 1.0
C C6 1 0.81909177 0.86517557 0.58972507 1.0
C C7 1 0.81909177 0.63482443 0.08972507 1.0
C C8 1 0.31909177 0.86517557 0.91027493 1.0
C C9 1 0.18090823 0.86517557 0.58972507 1.0
C C10 1 0.31909177 0.63482443 0.41027493 1.0
C C11 1 0.68090823 0.86517557 0.91027493 1.0
C C12 1 0.18090823 0.13482443 0.41027493 1.0
C C13 1 0.18090823 0.63482443 0.08972507 1.0
C C14 1 0.31909177 0.36517557 0.58972507 1.0
C C15 1 0.31909177 0.13482443 0.08972507 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6
] | 8 | [
[
0.5363861,
0.57405136,
0.64869268
],
[
0.3990912,
0.71138721,
0.32813901
],
[
0.30578954,
0.34272205,
0.14863533
],
[
0.89920881,
0.21157997,
0.64865997
],
[
0.66785142,
0.97998845,
0.14865736
],
[
0.16807637,
0.48020894,
0.8281313
],
[
0.03625669000000009,
0.07382735,
0.32810643
],
[
0.80603496,
0.84292077,
0.82814281
]
] | [
[
3.2840799984329423,
0,
0.0001014528757344583
],
[
0.4851668484053342,
3.2478627333777563,
0.0000659120973975266
],
[
0,
0,
4.30252
]
] | [
true,
true,
true
] |
C-53797-7447-3 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48835000
_cell_length_b 2.48747000
_cell_length_c 6.57806000
_cell_angle_alpha 79.03300000
_cell_angle_beta 112.25540000
_cell_angle_gamma 120.03913000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 32.62157615
_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 0.59963456 0.10573840 0.24436557 1
C C1 1 1.01622210 0.77234542 0.32759186 1
C C2 1 0.26630122 0.77240507 0.57769890 1
C C3 1 0.34955543 1.10567876 0.99425853 1
C C4 1 0.93296789 0.43907174 0.91103224 1
C C5 1 0.68288876 0.43901209 0.66092520 1
| -154.542436 | 227 | 227 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.51680280
_cell_length_b 3.51680280
_cell_length_c 3.51680280
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 43.49547225
_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 0.50000000 0.50000000 0.50000000 1.0
C C1 1 0.25000000 0.25000000 0.75000000 1.0
C C2 1 0.50000000 0.00000000 0.00000000 1.0
C C3 1 0.25000000 0.75000000 0.25000000 1.0
C C4 1 0.00000000 0.50000000 0.00000000 1.0
C C5 1 0.75000000 0.25000000 0.25000000 1.0
C C6 1 0.00000000 0.00000000 0.50000000 1.0
C C7 1 0.75000000 0.75000000 0.75000000 1.0
| [
6,
6,
6,
6,
6,
6
] | 6 | [
[
0.59963456,
0.1057384,
0.24436557
],
[
0.016222100000000017,
0.77234542,
0.32759186
],
[
0.26630122,
0.77240507,
0.5776989
],
[
0.34955543,
0.10567875999999998,
0.99425853
],
[
0.93296789,
0.43907174,
0.91103224
],
[
0.68288876,
0.43901209,
0.6609252
]
] | [
[
2.302979901716101,
0,
-0.942427341916446
],
[
-1.1517806887034028,
2.153361590948635,
0.4732252155761352
],
[
0,
0,
6.57806
]
] | [
true,
true,
true
] |
C-184064-8186-37 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.55030000
_cell_length_b 2.45986000
_cell_length_c 6.29866000
_cell_angle_alpha 101.07056000
_cell_angle_beta 103.24784000
_cell_angle_gamma 90.94754000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 37.67073912
_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 0.10077575 0.30437676 0.85759936 1
C C1 1 0.92750252 0.62514451 0.49650197 1
C C2 1 0.70023869 0.38512247 1.01752683 1
C C3 1 0.76825887 0.95187010 0.14875421 1
C C4 1 0.03273417 0.73837437 0.72650726 1
C C5 1 -0.12628389 0.06560529 0.37877477 1
| -154.182 | 12 | 12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.20634511
_cell_length_b 2.45986000
_cell_length_c 2.55030000
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.25492617
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 75.35179673
_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 0.53959088 0.00000000 0.28023226 1.0
C C1 1 0.72013958 0.50000000 0.46805642 1.0
C C2 1 0.96040912 0.50000000 0.71976774 1.0
C C3 1 0.89401346 0.00000000 0.65656053 1.0
C C4 1 0.60598654 0.50000000 0.34343947 1.0
C C5 1 0.77986042 0.00000000 0.53194358 1.0
C C6 1 0.03959088 0.50000000 0.28023226 1.0
C C7 1 0.22013958 0.00000000 0.46805642 1.0
C C8 1 0.46040912 0.00000000 0.71976774 1.0
C C9 1 0.39401346 0.50000000 0.65656053 1.0
C C10 1 0.10598654 0.00000000 0.34343947 1.0
C C11 1 0.27986042 0.50000000 0.53194358 1.0
| [
6,
6,
6,
6,
6,
6
] | 6 | [
[
0.10077575,
0.30437676,
0.85759936
],
[
0.92750252,
0.62514451,
0.49650197
],
[
0.70023869,
0.38512247,
0.017526829999999993
],
[
0.76825887,
0.9518701,
0.14875421
],
[
0.03273417,
0.73837437,
0.72650726
],
[
0.8737161099999999,
0.06560529,
0.37877477
]
] | [
[
2.4824311573403315,
0,
-0.5844361719349186
],
[
-0.1529924352857299,
2.409232771692151,
-0.47233672962188494
],
[
0,
0,
6.29866
]
] | [
true,
true,
true
] |
C-102905-3681-5 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42937000
_cell_length_b 5.70596000
_cell_length_c 6.41366000
_cell_angle_alpha 83.79141000
_cell_angle_beta 79.21036000
_cell_angle_gamma 100.99255000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 84.77208388
_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 0.54915202 0.90653079 0.54324298 1
C C1 1 0.77371332 0.90827881 0.09870214 1
C C2 1 0.94075752 0.40884730 0.26523490 1
C C3 1 0.27399301 0.40935138 0.59857361 1
C C4 1 0.21640729 -0.09311500 0.20951344 1
C C5 1 0.88207327 0.90647397 0.87667349 1
C C6 1 0.71632032 0.40744646 0.70944072 1
C C7 1 0.43990459 0.90832348 0.76528441 1
C C8 1 0.38259151 0.40654127 0.37668760 1
C C9 1 0.60760422 0.40967548 0.93141306 1
C C10 1 0.10739030 0.90868023 0.43151207 1
C C11 1 1.04909244 0.40694634 0.04323568 1
| -154.425526 | 166 | 166 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42607896
_cell_length_b 2.42607896
_cell_length_c 8.31260751
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 42.37188370
_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 0.00000000 0.00000000 0.66660382 1.0
C C1 1 0.66666667 0.33333333 0.66672951 1.0
C C2 1 0.66666667 0.33333333 0.99993715 1.0
C C3 1 0.33333333 0.66666667 0.00006285 1.0
C C4 1 0.33333333 0.66666667 0.33327048 1.0
C C5 1 0.00000000 0.00000000 0.33339618 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 12 | [
[
0.54915202,
0.90653079,
0.54324298
],
[
0.77371332,
0.90827881,
0.09870214
],
[
0.94075752,
0.4088473,
0.2652349
],
[
0.27399301,
0.40935138,
0.59857361
],
[
0.21640729,
0.9068849999999999,
0.20951344
],
[
0.88207327,
0.90647397,
0.87667349
],
[
0.71632032,
0.40744646,
0.70944072
],
[
0.43990459,
0.90832348,
0.76528441
],
[
0.38259151,
0.40654127,
0.3766876
],
[
0.60760422,
0.40967548,
0.93141306
],
[
0.1073903,
0.90868023,
0.43151207
],
[
0.049092439999999904,
0.40694634,
0.04323568
]
] | [
[
2.386421450138859,
0,
0.4547870482073396
],
[
-1.2252020069926945,
5.53859719941799,
0.6170904522517562
],
[
0,
0,
6.41366
]
] | [
true,
true,
true
] |
C-130532-5775-1 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.72806000
_cell_length_b 3.72775000
_cell_length_c 3.72671000
_cell_angle_alpha 109.46063000
_cell_angle_beta 70.52303000
_cell_angle_gamma 70.50613000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 39.86005271
_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 0.43686302 0.05970467 0.45443577 1
C C1 1 -0.06268693 0.80941116 0.20367292 1
C C2 1 0.18726712 0.30959019 0.95386532 1
C C3 1 0.18732415 0.80947072 0.45378751 1
C C4 1 0.93662696 0.06002753 0.95448484 1
C C5 1 0.43717269 0.30953353 0.20378444 1
| -154.082461 | 229 | 229 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30383863
_cell_length_b 4.30383863
_cell_length_c 4.30383863
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 79.72011875
_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 0.25000000 0.00000000 0.50000000 1.0
C C1 1 0.00000000 0.50000000 0.25000000 1.0
C C2 1 0.50000000 0.75000000 0.00000000 1.0
C C3 1 0.50000000 0.25000000 0.00000000 1.0
C C4 1 0.75000000 0.00000000 0.50000000 1.0
C C5 1 0.50000000 0.00000000 0.25000000 1.0
C C6 1 0.75000000 0.50000000 0.00000000 1.0
C C7 1 0.50000000 0.00000000 0.75000000 1.0
C C8 1 0.00000000 0.25000000 0.50000000 1.0
C C9 1 0.00000000 0.75000000 0.50000000 1.0
C C10 1 0.25000000 0.50000000 0.00000000 1.0
C C11 1 0.00000000 0.50000000 0.75000000 1.0
| [
6,
6,
6,
6,
6,
6
] | 6 | [
[
0.43686302,
0.05970467,
0.45443577
],
[
0.93731307,
0.80941116,
0.20367292
],
[
0.18726712,
0.30959019,
0.95386532
],
[
0.18732415,
0.80947072,
0.45378751
],
[
0.93662696,
0.06002753,
0.95448484
],
[
0.43717269,
0.30953353,
0.20378444
]
] | [
[
3.5147239600263,
0,
1.2430393591584483
],
[
1.7587090363327764,
3.043133801092802,
-1.2419336764368338
],
[
0,
0,
3.72671
]
] | [
true,
true,
true
] |
C-13647-2599-58 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.14117000
_cell_length_b 4.56073000
_cell_length_c 4.70047000
_cell_angle_alpha 92.27664000
_cell_angle_beta 106.54507000
_cell_angle_gamma 62.99298000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 57.19444396
_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 0.84322510 -0.10030888 0.46441570 1
C C1 1 0.17507816 0.56608004 0.46523414 1
C C2 1 0.34481617 0.89951874 -0.03596069 1
C C3 1 0.59302372 0.39960371 0.71443419 1
C C4 1 0.67667206 0.56585887 0.96502600 1
C C5 1 -0.07518520 0.06591852 0.71544173 1
C C6 1 0.09484690 0.39959307 0.21408573 1
C C7 1 0.42669659 0.06602353 0.21484850 1
| -154.443923 | 166 | 166 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42654527
_cell_length_b 2.42654527
_cell_length_c 8.42057261
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 42.93871610
_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 0.66666667 0.33333333 0.49969898 1.0
C C1 1 0.33333333 0.66666667 0.50030102 1.0
C C2 1 0.33333333 0.66666667 0.83303231 1.0
C C3 1 0.00000000 0.00000000 0.83363435 1.0
C C4 1 0.00000000 0.00000000 0.16636564 1.0
C C5 1 0.66666667 0.33333333 0.16696769 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6
] | 8 | [
[
0.8432251,
0.89969112,
0.4644157
],
[
0.17507816,
0.56608004,
0.46523414
],
[
0.34481617,
0.89951874,
0.96403931
],
[
0.59302372,
0.39960371,
0.71443419
],
[
0.67667206,
0.56585887,
0.965026
],
[
0.9248148,
0.06591852,
0.71544173
],
[
0.0948469,
0.39959307,
0.21408573
],
[
0.42669659,
0.06602353,
0.2148485
]
] | [
[
3.011113079386472,
0,
-0.8945093582784462
],
[
2.1066576159568835,
4.0409687475607745,
-0.18117230270647375
],
[
0,
0,
4.70047
]
] | [
true,
true,
true
] |
C-134164-924-45 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.37554000
_cell_length_b 4.07906000
_cell_length_c 3.79134000
_cell_angle_alpha 108.57915000
_cell_angle_beta 107.03174000
_cell_angle_gamma 100.24964000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 45.14346022
_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 0.67899148 0.55520753 0.36467151 1
C C1 1 0.79314189 0.20729259 0.14686460 1
C C2 1 0.45601912 0.84413838 -0.09281709 1
C C3 1 0.57012089 0.49619857 0.68929821 1
C C4 1 0.11250272 0.20935672 0.54226779 1
C C5 1 0.13626471 0.84183976 0.51142281 1
C C6 1 0.94030520 0.36677922 0.87889954 1
C C7 1 0.30797659 0.68416853 0.17448843 1
| -154.223654 | 2 | 2 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.37554000
_cell_length_b 3.79134000
_cell_length_c 4.07906000
_cell_angle_alpha 108.57915000
_cell_angle_beta 100.24964000
_cell_angle_gamma 107.03174000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 45.14346022
_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 0.94556471 0.16231335 0.97049552 1.0
C C1 1 0.83141429 0.38012026 0.31841046 1.0
C C2 1 0.16858571 0.61987974 0.68158954 1.0
C C3 1 0.05443529 0.83768665 0.02950448 1.0
C C4 1 0.51205347 0.98471707 0.31634633 1.0
C C5 1 0.48794653 0.01528293 0.68365367 1.0
C C6 1 0.68425099 0.64808532 0.15892383 1.0
C C7 1 0.31574901 0.35191468 0.84107617 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6
] | 8 | [
[
0.67899148,
0.55520753,
0.36467151
],
[
0.79314189,
0.20729259,
0.1468646
],
[
0.45601912,
0.84413838,
0.90718291
],
[
0.57012089,
0.49619857,
0.68929821
],
[
0.11250272,
0.20935672,
0.54226779
],
[
0.13626471,
0.84183976,
0.51142281
],
[
0.9403052,
0.36677922,
0.87889954
],
[
0.30797659,
0.68416853,
0.17448843
]
] | [
[
3.227497743269533,
0,
-0.98870046464542
],
[
-1.157239147913298,
3.689233675694665,
-1.299647230696598
],
[
0,
0,
3.79134
]
] | [
true,
true,
true
] |
C-80182-7828-11 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.30764000
_cell_length_b 4.21832000
_cell_length_c 5.24449000
_cell_angle_alpha 113.88516000
_cell_angle_beta 115.74334000
_cell_angle_gamma 49.86809000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 49.55747387
_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 0.33864300 0.44639931 1.01966017 1
C C1 1 -0.11683109 1.12400444 0.19326483 1
C C2 1 0.17798484 -0.09672993 0.73501146 1
C C3 1 0.04359568 0.34156013 0.47741992 1
C C4 1 0.88321176 0.76040662 0.19294842 1
C C5 1 0.33860446 0.81007787 1.01987044 1
C C6 1 1.04263833 0.66744717 0.47737521 1
C C7 1 0.17724862 0.22912529 0.73497705 1
| -154.215921 | 12 | 12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05800049
_cell_length_b 4.21832000
_cell_length_c 4.83489880
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.08739894
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 99.11899866
_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 0.34264391 0.81838072 0.41335588 1.0
C C1 1 0.15735609 0.68161928 0.58664412 1.0
C C2 1 0.78064863 0.83724676 0.12870717 1.0
C C3 1 0.21935137 0.83724676 0.87129283 1.0
C C4 1 0.65735609 0.81838072 0.58664412 1.0
C C5 1 0.84264391 0.68161928 0.41335588 1.0
C C6 1 0.71935137 0.66275324 0.87129283 1.0
C C7 1 0.28064863 0.66275324 0.12870717 1.0
C C8 1 0.84264391 0.31838072 0.41335588 1.0
C C9 1 0.65735609 0.18161928 0.58664412 1.0
C C10 1 0.28064863 0.33724676 0.12870717 1.0
C C11 1 0.71935137 0.33724676 0.87129283 1.0
C C12 1 0.15735609 0.31838072 0.58664412 1.0
C C13 1 0.34264391 0.18161928 0.41335588 1.0
C C14 1 0.21935137 0.16275324 0.87129283 1.0
C C15 1 0.78064863 0.16275324 0.12870717 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6
] | 8 | [
[
0.338643,
0.44639931,
0.019660170000000088
],
[
0.88316891,
0.12400444,
0.19326483
],
[
0.17798484,
0.90327007,
0.73501146
],
[
0.04359568,
0.34156013,
0.47741992
],
[
0.88321176,
0.76040662,
0.19294842
],
[
0.33860446,
0.81007787,
0.019870440000000045
],
[
0.04263832999999995,
0.66744717,
0.47737521
],
[
0.17724862,
0.22912529,
0.73497705
]
] | [
[
2.9793525381903265,
0,
-1.4366422041617952
],
[
2.194901524748198,
3.171640858363376,
-1.7080179110940454
],
[
0,
0,
5.24449
]
] | [
true,
true,
true
] |
C-90835-6350-66 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47746000
_cell_length_b 4.84858000
_cell_length_c 5.40066000
_cell_angle_alpha 124.38662000
_cell_angle_beta 117.11164000
_cell_angle_gamma 59.76537000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 44.89867029
_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 0.40629563 0.16022119 0.38613099 1
C C1 1 -0.26045291 0.49366510 0.05293051 1
C C2 1 0.66215690 0.91644878 0.89791706 1
C C3 1 0.11072448 0.12415963 1.05296705 1
C C4 1 0.77736596 0.79077395 0.38625282 1
C C5 1 1.03247603 0.54645788 0.89791989 1
C C6 1 0.85431670 0.36809183 0.54127158 1
C C7 1 0.48391132 0.73806384 0.54118931 1
| -154.42066 | 65 | 65 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18918529
_cell_length_b 8.65253461
_cell_length_c 2.47746000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 89.80066785
_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 0.18475274 0.16672195 0.50000000 1.0
C C1 1 0.68475274 0.33327805 0.50000000 1.0
C C2 1 0.68508729 0.91082892 0.00000000 1.0
C C3 1 0.31524726 0.33327805 0.50000000 1.0
C C4 1 0.81524726 0.16672195 0.50000000 1.0
C C5 1 0.31491271 0.91082892 0.00000000 1.0
C C6 1 0.31491271 0.08917108 0.00000000 1.0
C C7 1 0.68508729 0.08917108 0.00000000 1.0
C C8 1 0.68475274 0.66672195 0.50000000 1.0
C C9 1 0.18475274 0.83327805 0.50000000 1.0
C C10 1 0.18508729 0.41082892 0.00000000 1.0
C C11 1 0.81524726 0.83327805 0.50000000 1.0
C C12 1 0.31524726 0.66672195 0.50000000 1.0
C C13 1 0.81491271 0.41082892 0.00000000 1.0
C C14 1 0.81491271 0.58917108 0.00000000 1.0
C C15 1 0.18508729 0.58917108 0.00000000 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6
] | 8 | [
[
0.40629563,
0.16022119,
0.38613099
],
[
0.7395470900000001,
0.4936651,
0.05293051
],
[
0.6621569,
0.91644878,
0.89791706
],
[
0.11072448,
0.12415963,
0.052967049999999904
],
[
0.77736596,
0.79077395,
0.38625282
],
[
0.03247602999999999,
0.54645788,
0.89791989
],
[
0.8543167,
0.36809183,
0.54127158
],
[
0.48391132,
0.73806384,
0.54118931
]
] | [
[
2.20523728833345,
0,
-1.1290423170739594
],
[
1.3408600025716055,
3.7699128865176643,
-2.7383533917249845
],
[
0,
0,
5.40066
]
] | [
true,
true,
true
] |
C-107727-1562-40 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43137000
_cell_length_b 4.20280000
_cell_length_c 5.63987000
_cell_angle_alpha 86.55377000
_cell_angle_beta 95.95430000
_cell_angle_gamma 89.81192000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 57.21415142
_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 1.10306506 0.40185645 0.86154326 1
C C1 1 0.19208793 0.72332139 0.35543340 1
C C2 1 0.69209594 0.22333231 0.35538834 1
C C3 1 0.60354900 0.56905348 0.86128176 1
C C4 1 0.19261837 0.39057286 0.35508635 1
C C5 1 0.10361418 0.06906969 0.86128027 1
C C6 1 0.69261317 0.89057037 0.35513126 1
C C7 1 0.60313204 0.90183695 0.86155545 1
| -154.446676 | 2 | 2 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42425250
_cell_length_b 2.43116099
_cell_length_c 5.63987000
_cell_angle_alpha 89.99505963
_cell_angle_beta 95.97682655
_cell_angle_gamma 119.90034499
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C4
_cell_volume 28.60707571
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.44960385 0.96087893 0.75322027 1.0
C C1 1 0.21711708 0.37135247 0.24708179 1.0
C C2 1 0.78288292 0.62864753 0.75291821 1.0
C C3 1 0.55039615 0.03912107 0.24677973 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6
] | 8 | [
[
0.10306506000000004,
0.40185645,
0.86154326
],
[
0.19208793,
0.72332139,
0.3554334
],
[
0.69209594,
0.22333231,
0.35538834
],
[
0.603549,
0.56905348,
0.86128176
],
[
0.19261837,
0.39057286,
0.35508635
],
[
0.10361418,
0.06906969,
0.86128027
],
[
0.69261317,
0.89057037,
0.35513126
],
[
0.60313204,
0.90183695,
0.86155545
]
] | [
[
2.4182526434230347,
0,
-0.25221861445480676
],
[
0.04022057867409348,
4.195007062073799,
0.25263787167024443
],
[
0,
0,
5.63987
]
] | [
true,
true,
true
] |
C-134187-5202-29 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.26533000
_cell_length_b 3.42619000
_cell_length_c 4.54480000
_cell_angle_alpha 71.35883000
_cell_angle_beta 89.97969000
_cell_angle_gamma 89.96647000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 48.17817005
_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 0.74383100 0.82886155 0.78652979 1
C C1 1 0.11528298 0.77417967 -0.01675943 1
C C2 1 0.46456085 0.46839471 0.95238733 1
C C3 1 0.61531495 0.32888388 0.28673775 1
C C4 1 -0.03554249 0.63544855 0.31725858 1
C C5 1 0.24362248 0.27408832 0.48334151 1
C C6 1 0.89675725 -0.03129920 0.45244850 1
C C7 1 0.39649658 0.13515442 0.81725587 1
| -154.189403 | 14 | 14 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.42619000
_cell_length_b 3.26533000
_cell_length_c 4.73703765
_cell_angle_alpha 90.00000000
_cell_angle_beta 114.62063703
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 48.17817905
_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 0.57101924 0.81427401 0.59840586 1.0
C C1 1 0.42898076 0.18572599 0.40159414 1.0
C C2 1 0.76562854 0.53500386 0.43254832 1.0
C C3 1 0.57101924 0.68572599 0.09840586 1.0
C C4 1 0.23437146 0.03500386 0.06745168 1.0
C C5 1 0.42898076 0.31427401 0.90159414 1.0
C C6 1 0.76562854 0.96499614 0.93254832 1.0
C C7 1 0.23437146 0.46499614 0.56745168 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6
] | 8 | [
[
0.743831,
0.82886155,
0.78652979
],
[
0.11528298,
0.77417967,
0.98324057
],
[
0.46456085,
0.46839471,
0.95238733
],
[
0.61531495,
0.32888388,
0.28673775
],
[
0.96445751,
0.63544855,
0.31725858
],
[
0.24362248,
0.27408832,
0.48334151
],
[
0.89675725,
0.9687008,
0.4524485
],
[
0.39649658,
0.13515442,
0.81725587
]
] | [
[
3.2653297948499347,
0,
0.0011574823045381857
],
[
0.001616832703090318,
3.24644816323781,
1.0951482207271577
],
[
0,
0,
4.5448
]
] | [
true,
true,
true
] |
C-177230-2077-44 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48714000
_cell_length_b 7.23199000
_cell_length_c 5.85578000
_cell_angle_alpha 102.77711000
_cell_angle_beta 76.28023000
_cell_angle_gamma 94.05799000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 99.77009310
_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 0.20586686 0.72997426 0.05809823 1
C C1 1 0.56640982 0.02723592 0.18659565 1
C C2 1 0.20753800 0.16235711 0.84626860 1
C C3 1 1.10719799 0.13646893 0.13763763 1
C C4 1 0.42714842 0.70225810 0.66734366 1
C C5 1 0.27739702 0.94621869 0.41202775 1
C C6 1 0.56837546 0.64115489 0.40008797 1
C C7 1 0.78159709 0.45197143 0.82309167 1
C C8 1 0.73244150 0.83976248 1.01417036 1
C C9 1 0.29602987 0.56316091 0.83833262 1
C C10 1 0.58896373 0.43037609 0.31335446 1
C C11 1 0.74261141 0.26806406 0.82283195 1
C C12 1 0.09083416 0.33711575 0.27209801 1
C C13 1 0.14703196 -0.01057174 0.65259163 1
C C14 1 -0.09115567 0.82212122 0.74909608 1
C C15 1 0.13363078 0.73203671 0.31542524 1
| -154.119735 | 1 | 1 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48714000
_cell_length_b 5.79375270
_cell_length_c 7.23199000
_cell_angle_alpha 101.13656484
_cell_angle_beta 94.05799000
_cell_angle_gamma 100.92752220
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 99.77009310
_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 0.73603491 0.94190177 0.27002574 1.0
C C1 1 0.24699453 0.81340435 0.97276408 1.0
C C2 1 0.94619340 0.15373140 0.83764289 1.0
C C3 1 0.75516438 0.86236237 0.86353107 1.0
C C4 1 0.90550792 0.33265634 0.29774190 1.0
C C5 1 0.31057523 0.58797225 0.05378131 1.0
C C6 1 0.03153657 0.59991203 0.35884511 1.0
C C7 1 0.39531124 0.17690833 0.54802857 1.0
C C8 1 0.25338814 0.98582964 0.16023752 1.0
C C9 1 0.86563751 0.16166738 0.43683909 1.0
C C10 1 0.09768181 0.68664554 0.56962391 1.0
C C11 1 0.43455664 0.17716805 0.73193594 1.0
C C12 1 0.63706783 0.72790199 0.66288425 1.0
C C13 1 0.20037641 0.34740837 0.01057174 1.0
C C14 1 0.34205959 0.25090392 0.17787878 1.0
C C15 1 0.55094398 0.68457476 0.26796329 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 16 | [
[
0.20586686,
0.72997426,
0.05809823
],
[
0.56640982,
0.02723592,
0.18659565
],
[
0.207538,
0.16235711,
0.8462686
],
[
0.10719798999999997,
0.13646893,
0.13763763
],
[
0.42714842,
0.7022581,
0.66734366
],
[
0.27739702,
0.94621869,
0.41202775
],
[
0.56837546,
0.64115489,
0.40008797
],
[
0.78159709,
0.45197143,
0.82309167
],
[
0.7324415,
0.83976248,
0.014170360000000048
],
[
0.29602987,
0.56316091,
0.83833262
],
[
0.58896373,
0.43037609,
0.31335446
],
[
0.74261141,
0.26806406,
0.82283195
],
[
0.09083416,
0.33711575,
0.27209801
],
[
0.14703196,
0.98942826,
0.65259163
],
[
0.90884433,
0.82212122,
0.74909608
],
[
0.13363078,
0.73203671,
0.31542524
]
] | [
[
2.416175281955144,
0,
0.5898833668353272
],
[
-0.13632992062596194,
7.051592194478786,
-1.5994189681281026
],
[
0,
0,
5.85578
]
] | [
true,
true,
true
] |
C-130534-5496-26 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43316000
_cell_length_b 7.58333000
_cell_length_c 7.19626000
_cell_angle_alpha 120.55868000
_cell_angle_beta 84.75127000
_cell_angle_gamma 65.87574000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C14
_cell_volume 96.49034848
_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 0.72739424 0.19558332 0.00806236 1
C C1 1 0.78398831 0.52271116 0.35901650 1
C C2 1 0.37558272 0.89786556 0.46831237 1
C C3 1 0.78352015 0.52575158 0.77030854 1
C C4 1 0.42826536 0.04673240 -0.03447461 1
C C5 1 0.56250460 0.31061668 -0.11200981 1
C C6 1 -0.13287862 0.98587885 0.23281479 1
C C7 1 -0.13687913 0.93005363 0.39346762 1
C C8 1 0.45691906 0.77295691 0.57953182 1
C C9 1 0.43879564 0.41573102 0.25356893 1
C C10 1 0.87678222 0.80601231 0.71868006 1
C C11 1 0.17512078 0.60910268 0.74773719 1
C C12 1 0.38042299 1.00207461 0.14639070 1
C C13 1 0.97831659 0.37919629 0.84759804 1
| -154.25025 | 1 | 1 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43316000
_cell_length_b 6.39614524
_cell_length_c 6.95300777
_cell_angle_alpha 112.99900363
_cell_angle_beta 95.49883371
_cell_angle_gamma 99.98085390
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C14
_cell_volume 96.49034848
_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 0.93103992 0.00806236 0.81247904 1.0
C C1 1 0.66571597 0.35901650 0.83630534 1.0
C C2 1 0.74176065 0.46831237 0.57044681 1.0
C C3 1 0.07958027 0.77030854 0.24455696 1.0
C C4 1 0.44052315 0.96552539 0.91879299 1.0
C C5 1 0.76111147 0.88799019 0.57737351 1.0
C C6 1 0.08581502 0.23281479 0.24693594 1.0
C C7 1 0.18664212 0.39346762 0.46341399 1.0
C C8 1 0.80940779 0.57953182 0.80657491 1.0
C C9 1 0.10809559 0.25356893 0.83783791 1.0
C C10 1 0.40147459 0.71868006 0.91266775 1.0
C C11 1 0.53196065 0.74773719 0.13863451 1.0
C C12 1 0.52888830 0.14639070 0.14431609 1.0
C C13 1 0.20511092 0.84759804 0.46840175 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 14 | [
[
0.72739424,
0.19558332,
0.00806236
],
[
0.78398831,
0.52271116,
0.3590165
],
[
0.37558272,
0.89786556,
0.46831237
],
[
0.78352015,
0.52575158,
0.77030854
],
[
0.42826536,
0.0467324,
0.96552539
],
[
0.5625046,
0.31061668,
0.88799019
],
[
0.8671213799999999,
0.98587885,
0.23281479
],
[
0.86312087,
0.93005363,
0.39346762
],
[
0.45691906,
0.77295691,
0.57953182
],
[
0.43879564,
0.41573102,
0.25356893
],
[
0.87678222,
0.80601231,
0.71868006
],
[
0.17512078,
0.60910268,
0.74773719
],
[
0.38042299,
0.0020746099999999768,
0.1463907
],
[
0.97831659,
0.37919629,
0.84759804
]
] | [
[
2.4229576519070815,
0,
0.2225843720141273
],
[
3.4666725805964127,
5.533898703443502,
-3.8555207492461174
],
[
0,
0,
7.19626
]
] | [
true,
true,
true
] |
C-193928-6141-18 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45267000
_cell_length_b 4.53659000
_cell_length_c 5.89732000
_cell_angle_alpha 52.31837000
_cell_angle_beta 77.81632000
_cell_angle_gamma 105.32451000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.71206767
_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 0.84952881 0.78370722 0.72817087 1
C C1 1 0.40200945 1.07579303 0.90860886 1
C C2 1 0.50982835 0.91425707 0.53807667 1
C C3 1 0.78603270 0.15203504 0.22156994 1
C C4 1 -0.11286881 -0.01210107 0.85299576 1
C C5 1 0.44589941 0.28222971 0.03154459 1
| -154.207073 | 12 | 12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.75074943
_cell_length_b 2.45267000
_cell_length_c 4.08416907
_cell_angle_alpha 90.00000000
_cell_angle_beta 94.16330808
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 87.42598558
_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 0.54892405 0.50000000 0.84831314 1.0
C C1 1 0.78518595 0.00000000 0.02875113 1.0
C C2 1 0.51915188 0.00000000 0.65821894 1.0
C C3 1 0.48084812 0.00000000 0.34178106 1.0
C C4 1 0.71481405 0.50000000 0.97124887 1.0
C C5 1 0.45107595 0.50000000 0.15168686 1.0
C C6 1 0.04892405 0.00000000 0.84831314 1.0
C C7 1 0.28518595 0.50000000 0.02875113 1.0
C C8 1 0.01915188 0.50000000 0.65821894 1.0
C C9 1 0.98084812 0.50000000 0.34178106 1.0
C C10 1 0.21481405 0.00000000 0.97124887 1.0
C C11 1 0.95107595 0.00000000 0.15168686 1.0
| [
6,
6,
6,
6,
6,
6
] | 6 | [
[
0.84952881,
0.78370722,
0.72817087
],
[
0.40200945,
0.07579303000000004,
0.90860886
],
[
0.50982835,
0.91425707,
0.53807667
],
[
0.7860327,
0.15203504,
0.22156994
],
[
0.88713119,
0.98789893,
0.85299576
],
[
0.44589941,
0.28222971,
0.03154459
]
] | [
[
2.3974261784306385,
0,
0.5176271320897544
],
[
-1.82532103492876,
3.091728950809855,
2.773096471865124
],
[
0,
0,
5.89732
]
] | [
true,
true,
true
] |
C-130526-2423-9 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48779000
_cell_length_b 2.48824000
_cell_length_c 6.57715000
_cell_angle_alpha 79.11043000
_cell_angle_beta 100.90885000
_cell_angle_gamma 59.97397000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 32.63023984
_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 0.08158281 0.63028764 0.27916900 1
C C1 1 0.33201891 1.04645697 0.19629896 1
C C2 1 0.33174065 0.38044377 0.52910220 1
C C3 1 0.33180701 0.71358365 0.86255352 1
C C4 1 0.08201517 0.29662080 0.94616236 1
C C5 1 1.08158436 -0.03606213 0.61228436 1
| -154.545009 | 227 | 227 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.51711393
_cell_length_b 3.51711393
_cell_length_c 3.51711393
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 43.50701722
_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 0.75000000 0.25000000 0.75000000 1.0
C C1 1 0.00000000 0.00000000 0.00000000 1.0
C C2 1 0.75000000 0.75000000 0.25000000 1.0
C C3 1 0.00000000 0.50000000 0.50000000 1.0
C C4 1 0.25000000 0.25000000 0.25000000 1.0
C C5 1 0.50000000 0.00000000 0.50000000 1.0
C C6 1 0.25000000 0.75000000 0.75000000 1.0
C C7 1 0.50000000 0.50000000 0.00000000 1.0
| [
6,
6,
6,
6,
6,
6
] | 6 | [
[
0.08158281,
0.63028764,
0.279169
],
[
0.33201891,
0.04645696999999993,
0.19629896
],
[
0.33174065,
0.38044377,
0.5291022
],
[
0.33180701,
0.71358365,
0.86255352
],
[
0.08201517,
0.2966208,
0.94616236
],
[
0.08158435999999991,
0.96393787,
0.61228436
]
] | [
[
2.4428343733669973,
0,
-0.47080708193130344
],
[
1.3586090087135478,
2.030899801109925,
0.47007005530458523
],
[
0,
0,
6.57715
]
] | [
true,
true,
true
] |
C-126151-6380-41 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48130000
_cell_length_b 4.83930000
_cell_length_c 3.68957000
_cell_angle_alpha 68.52724000
_cell_angle_beta 70.32647000
_cell_angle_gamma 104.81530000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.00398071
_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 0.57275000 0.78270189 0.14032814 1
C C1 1 0.86378957 0.65193836 0.42785943 1
C C2 1 0.61249353 0.27836076 0.55684425 1
C C3 1 0.90353310 0.14759722 0.84437554 1
C C4 1 0.58916586 0.57602588 0.90121463 1
C C5 1 0.88711724 0.35427324 0.08348905 1
| -154.311742 | 12 | 12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.94839203
_cell_length_b 2.48130000
_cell_length_c 4.22038196
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.81923553
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 70.00797835
_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 0.01705611 0.00000000 0.68244767 1.0
C C1 1 0.43867223 0.00000000 0.81321120 1.0
C C2 1 0.06132777 0.50000000 0.18678880 1.0
C C3 1 0.98294389 0.00000000 0.31755233 1.0
C C4 1 0.23995087 0.00000000 0.88912368 1.0
C C5 1 0.26004913 0.50000000 0.11087632 1.0
C C6 1 0.51705611 0.50000000 0.68244767 1.0
C C7 1 0.93867223 0.50000000 0.81321120 1.0
C C8 1 0.56132777 0.00000000 0.18678880 1.0
C C9 1 0.48294389 0.50000000 0.31755233 1.0
C C10 1 0.73995087 0.50000000 0.88912368 1.0
C C11 1 0.76004913 0.00000000 0.11087632 1.0
| [
6,
6,
6,
6,
6,
6
] | 6 | [
[
0.57275,
0.78270189,
0.14032814
],
[
0.86378957,
0.65193836,
0.42785943
],
[
0.61249353,
0.27836076,
0.55684425
],
[
0.9035331,
0.14759722,
0.84437554
],
[
0.58916586,
0.57602588,
0.90121463
],
[
0.88711724,
0.35427324,
0.08348905
]
] | [
[
2.3364570367621433,
0,
0.8353551372707683
],
[
-1.9474937390474785,
4.060540830833667,
1.7714685398006642
],
[
0,
0,
3.68957
]
] | [
true,
true,
true
] |
C-170350-1491-40 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47829000
_cell_length_b 4.19032000
_cell_length_c 8.34244000
_cell_angle_alpha 90.28103000
_cell_angle_beta 107.30461000
_cell_angle_gamma 90.00020000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C14
_cell_volume 82.71235128
_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 0.57121031 1.01349413 0.25802926 1
C C1 1 0.34207697 0.85600498 0.52767886 1
C C2 1 0.61969820 0.35423373 0.30562020 1
C C3 1 0.07820085 0.16580335 0.76261768 1
C C4 1 0.39239074 0.87572011 1.07915943 1
C C5 1 0.89509147 0.03496879 0.58125911 1
C C6 1 0.57510785 0.38456944 0.75979457 1
C C7 1 0.14528222 0.85506450 0.33229172 1
C C8 1 0.81046735 0.35658406 0.49806864 1
C C9 1 0.38595877 0.50923595 0.57329161 1
C C10 1 0.19961572 0.88540917 0.88007701 1
C C11 1 1.06174924 0.52288344 0.24835860 1
C C12 1 0.88886339 0.66615813 0.07561239 1
C C13 1 0.69733942 0.66638044 0.87785570 1
| -154.243416 | 6 | 6 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19032000
_cell_length_b 2.47829000
_cell_length_c 7.96483569
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.29441568
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C14
_cell_volume 82.71235788
_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 0.98650587 0.50000000 0.74197074 1.0
C C1 1 0.14399502 0.00000000 0.47232114 1.0
C C2 1 0.64576627 0.50000000 0.69437980 1.0
C C3 1 0.83419665 0.50000000 0.23738232 1.0
C C4 1 0.12427989 0.50000000 0.92084057 1.0
C C5 1 0.96503121 0.50000000 0.41874089 1.0
C C6 1 0.61543056 0.00000000 0.24020543 1.0
C C7 1 0.14493550 0.00000000 0.66770828 1.0
C C8 1 0.64341594 0.50000000 0.50193136 1.0
C C9 1 0.49076405 0.00000000 0.42670839 1.0
C C10 1 0.11459083 0.50000000 0.11992299 1.0
C C11 1 0.47711656 0.00000000 0.75164140 1.0
C C12 1 0.33384187 0.00000000 0.92438761 1.0
C C13 1 0.33361956 0.00000000 0.12214430 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 14 | [
[
0.57121031,
0.013494129999999993,
0.25802926
],
[
0.34207697,
0.85600498,
0.52767886
],
[
0.6196982,
0.35423373,
0.3056202
],
[
0.07820085,
0.16580335,
0.76261768
],
[
0.39239074,
0.87572011,
0.07915943000000003
],
[
0.89509147,
0.03496879,
0.58125911
],
[
0.57510785,
0.38456944,
0.75979457
],
[
0.14528222,
0.8550645,
0.33229172
],
[
0.81046735,
0.35658406,
0.49806864
],
[
0.38595877,
0.50923595,
0.57329161
],
[
0.19961572,
0.88540917,
0.88007701
],
[
0.06174923999999993,
0.52288344,
0.2483586
],
[
0.88886339,
0.66615813,
0.07561239
],
[
0.69733942,
0.66638044,
0.8778557
]
] | [
[
2.3661148368722817,
0,
-0.7371715559032754
],
[
-0.00641868531013957,
4.1902646785770905,
-0.020553013115468012
],
[
0,
0,
8.34244
]
] | [
true,
true,
true
] |
C-72716-3406-49 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42798000
_cell_length_b 6.32463000
_cell_length_c 4.87995000
_cell_angle_alpha 41.90708000
_cell_angle_beta 60.09215000
_cell_angle_gamma 67.34634000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.37381692
_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 0.37979583 0.70395417 0.80994256 1
C C1 1 0.44563359 0.27103101 0.67572926 1
C C2 1 0.02908022 0.76438478 0.09907885 1
C C3 1 0.38513070 0.62060332 0.38656978 1
C C4 1 0.03640444 0.68118135 0.67551176 1
C C5 1 0.96752813 0.11396418 0.81004268 1
| -154.315216 | 63 | 63 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83668968
_cell_length_b 6.12133895
_cell_length_c 2.42798000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 86.74773351
_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 0.70496642 0.21643177 0.75000000 1.0
C C1 1 0.70496642 0.78356823 0.25000000 1.0
C C2 1 0.50000000 0.07186362 0.75000000 1.0
C C3 1 0.00000000 0.42813638 0.25000000 1.0
C C4 1 0.79503358 0.28356823 0.25000000 1.0
C C5 1 0.79503358 0.71643177 0.75000000 1.0
C C6 1 0.20496642 0.71643177 0.75000000 1.0
C C7 1 0.20496642 0.28356823 0.25000000 1.0
C C8 1 0.00000000 0.57186362 0.75000000 1.0
C C9 1 0.50000000 0.92813638 0.25000000 1.0
C C10 1 0.29503358 0.78356823 0.25000000 1.0
C C11 1 0.29503358 0.21643177 0.75000000 1.0
| [
6,
6,
6,
6,
6,
6
] | 6 | [
[
0.37979583,
0.70395417,
0.80994256
],
[
0.44563359,
0.27103101,
0.67572926
],
[
0.02908022,
0.76438478,
0.09907885
],
[
0.3851307,
0.62060332,
0.38656978
],
[
0.03640444,
0.68118135,
0.67551176
],
[
0.96752813,
0.11396418,
0.81004268
]
] | [
[
2.104642125022605,
0,
1.210606627265989
],
[
0.10274888192011052,
4.223125726929427,
4.706973167409282
],
[
0,
0,
4.87995
]
] | [
true,
true,
true
] |
C-136208-4716-4 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.51399000
_cell_length_b 4.81130000
_cell_length_c 4.18655000
_cell_angle_alpha 125.11557000
_cell_angle_beta 72.58128000
_cell_angle_gamma 121.33062000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.38196879
_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 0.34551404 0.77771376 0.57220036 1
C C1 1 0.71360506 0.14631094 0.57219133 1
C C2 1 0.86354381 0.49092029 0.96053977 1
C C3 1 0.34627034 0.16580763 0.34852655 1
C C4 1 0.19610065 0.82145778 -0.03954110 1
C C5 1 0.71317520 0.53439579 0.34848999 1
| -154.232507 | 71 | 71 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.51399000
_cell_length_b 4.10973957
_cell_length_c 6.84914272
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 70.76427534
_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 0.50000000 0.81569690 0.80589310 1.0
C C1 1 0.50000000 0.18430310 0.80589310 1.0
C C2 1 0.50000000 0.33473372 0.00000000 1.0
C C3 1 0.00000000 0.31569690 0.69410690 1.0
C C4 1 0.50000000 0.66526628 0.00000000 1.0
C C5 1 0.00000000 0.68430310 0.69410690 1.0
C C6 1 0.00000000 0.31569690 0.30589310 1.0
C C7 1 0.00000000 0.68430310 0.30589310 1.0
C C8 1 0.00000000 0.83473372 0.50000000 1.0
C C9 1 0.50000000 0.81569690 0.19410690 1.0
C C10 1 0.00000000 0.16526628 0.50000000 1.0
C C11 1 0.50000000 0.18430310 0.19410690 1.0
| [
6,
6,
6,
6,
6,
6
] | 6 | [
[
0.34551404,
0.77771376,
0.57220036
],
[
0.71360506,
0.14631094,
0.57219133
],
[
0.86354381,
0.49092029,
0.96053977
],
[
0.34627034,
0.16580763,
0.34852655
],
[
0.19610065,
0.82145778,
0.9604589
],
[
0.7131752,
0.53439579,
0.34848999
]
] | [
[
2.398704887831807,
0,
0.7525693198581767
],
[
-1.7536929896287523,
3.523294067929414,
-2.767592365038676
],
[
0,
0,
4.18655
]
] | [
true,
true,
true
] |
C-76006-9814-50 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.32642000
_cell_length_b 3.36944000
_cell_length_c 6.49887000
_cell_angle_alpha 61.01153000
_cell_angle_beta 80.93013000
_cell_angle_gamma 68.14955000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 59.11424427
_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 0.67073805 0.90283507 0.80134286 1
C C1 1 0.67221131 0.44193062 0.26365338 1
C C2 1 0.35957261 0.60649714 0.41291254 1
C C3 1 0.04567886 1.06886083 0.26368761 1
C C4 1 0.35703499 0.36517628 0.65228997 1
C C5 1 0.54050739 0.80393320 0.03274611 1
C C6 1 1.04429289 0.52988410 0.80143458 1
C C7 1 0.17623189 0.16784717 0.03245824 1
| -154.100606 | 65 | 65 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.75168803
_cell_length_b 5.54628062
_cell_length_c 5.68892411
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 118.37464732
_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 0.31286734 0.50000000 0.76884474 1.0
C C1 1 0.31286734 0.50000000 0.23115526 1.0
C C2 1 0.50000000 0.00000000 0.38041442 1.0
C C3 1 0.18713266 0.00000000 0.23115526 1.0
C C4 1 0.50000000 0.00000000 0.61958558 1.0
C C5 1 0.18150132 0.50000000 0.00000000 1.0
C C6 1 0.18713266 0.00000000 0.76884474 1.0
C C7 1 0.31849868 0.00000000 0.00000000 1.0
C C8 1 0.81286734 0.00000000 0.76884474 1.0
C C9 1 0.81286734 0.00000000 0.23115526 1.0
C C10 1 0.00000000 0.50000000 0.38041442 1.0
C C11 1 0.68713266 0.50000000 0.23115526 1.0
C C12 1 0.00000000 0.50000000 0.61958558 1.0
C C13 1 0.68150132 0.00000000 0.00000000 1.0
C C14 1 0.68713266 0.50000000 0.76884474 1.0
C C15 1 0.81849868 0.50000000 0.00000000 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6
] | 8 | [
[
0.67073805,
0.90283507,
0.80134286
],
[
0.67221131,
0.44193062,
0.26365338
],
[
0.35957261,
0.60649714,
0.41291254
],
[
0.04567886,
0.06886082999999998,
0.26368761
],
[
0.35703499,
0.36517628,
0.65228997
],
[
0.54050739,
0.8039332,
0.03274611
],
[
0.04429288999999992,
0.5298841,
0.80143458
],
[
0.17623189,
0.16784717,
0.03245824
]
] | [
[
3.28482923997167,
0,
0.5243728450512496
],
[
1.0092594652474212,
2.769118201591532,
1.6329438542163563
],
[
0,
0,
6.49887
]
] | [
true,
true,
true
] |
C-189728-4378-37 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46951000
_cell_length_b 3.23596000
_cell_length_c 5.18000000
_cell_angle_alpha 92.03094000
_cell_angle_beta 90.01302000
_cell_angle_gamma 112.49183000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 38.21759824
_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 0.14697133 0.93147550 1.03574697 1
C C1 1 0.83779705 0.30868679 0.40986105 1
C C2 1 0.16415019 -0.03816736 0.78022398 1
C C3 1 0.66480199 0.96277428 0.62728921 1
C C4 1 0.64696283 0.93123604 0.18863405 1
C C5 1 0.47582490 0.58569405 0.40801034 1
| -154.253281 | 12 | 12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.97963088
_cell_length_b 2.46951000
_cell_length_c 5.18000000
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.20360259
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 76.43524210
_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 0.00858943 0.00000000 0.37223851 1.0
C C1 1 0.31998379 0.00000000 0.99812443 1.0
C C2 1 0.99141057 0.00000000 0.62776149 1.0
C C3 1 0.99294004 0.50000000 0.78069627 1.0
C C4 1 0.00705996 0.50000000 0.21930373 1.0
C C5 1 0.18001621 0.50000000 0.00187557 1.0
C C6 1 0.50858943 0.50000000 0.37223851 1.0
C C7 1 0.81998379 0.50000000 0.99812443 1.0
C C8 1 0.49141057 0.50000000 0.62776149 1.0
C C9 1 0.49294004 0.00000000 0.78069627 1.0
C C10 1 0.50705996 0.00000000 0.21930373 1.0
C C11 1 0.68001621 0.00000000 0.00187557 1.0
| [
6,
6,
6,
6,
6,
6
] | 6 | [
[
0.14697133,
0.9314755,
0.035746969999999934
],
[
0.83779705,
0.30868679,
0.40986105
],
[
0.16415019,
0.96183264,
0.78022398
],
[
0.66480199,
0.96277428,
0.62728921
],
[
0.64696283,
0.93123604,
0.18863405
],
[
0.4758249,
0.58569405,
0.40801034
]
] | [
[
2.4695099362386514,
0,
-0.0005611760621200997
],
[
-1.2379480566721757,
2.9876027665102445,
-0.11467972846985053
],
[
0,
0,
5.18
]
] | [
true,
true,
true
] |
C-145340-6787-7 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42978000
_cell_length_b 5.68691000
_cell_length_c 8.03174000
_cell_angle_alpha 52.47154000
_cell_angle_beta 93.94913000
_cell_angle_gamma 83.38322000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 86.05519963
_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 0.85943069 0.54596918 0.09589831 1
C C1 1 -0.03017955 0.32203331 0.31780484 1
C C2 1 0.12548513 0.36849544 0.76954356 1
C C3 1 0.52649637 0.20991284 0.42891529 1
C C4 1 0.79167997 0.03816290 0.10340422 1
C C5 1 0.30309440 0.65740286 -0.01517104 1
C C6 1 0.63715958 0.98763903 0.65101988 1
C C7 1 0.01499236 0.59033197 0.54733062 1
C C8 1 0.34788656 -0.07354792 0.21445235 1
C C9 1 0.68105315 0.25957194 0.88116959 1
C C10 1 0.45878642 0.70214755 0.43634357 1
C C11 1 1.19313491 0.87849969 0.76257500 1
| -154.44788 | 12 | 12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20520581
_cell_length_b 2.42836948
_cell_length_c 5.68691000
_cell_angle_alpha 90.00000000
_cell_angle_beta 98.72756254
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 57.40111709
_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 0.48904862 0.00000000 0.75061218 1.0
C C1 1 0.65596824 0.50000000 0.75026504 1.0
C C2 1 0.51095138 0.00000000 0.24938782 1.0
C C3 1 0.34403176 0.50000000 0.24973496 1.0
C C4 1 0.98904862 0.50000000 0.75061218 1.0
C C5 1 0.15596824 0.00000000 0.75026504 1.0
C C6 1 0.01095138 0.50000000 0.24938782 1.0
C C7 1 0.84403176 0.00000000 0.24973496 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 12 | [
[
0.85943069,
0.54596918,
0.09589831
],
[
0.9698204500000001,
0.32203331,
0.31780484
],
[
0.12548513,
0.36849544,
0.76954356
],
[
0.52649637,
0.20991284,
0.42891529
],
[
0.79167997,
0.0381629,
0.10340422
],
[
0.3030944,
0.65740286,
0.98482896
],
[
0.63715958,
0.98763903,
0.65101988
],
[
0.01499236,
0.59033197,
0.54733062
],
[
0.34788656,
0.92645208,
0.21445235
],
[
0.68105315,
0.25957194,
0.88116959
],
[
0.45878642,
0.70214755,
0.43634357
],
[
0.19313490999999994,
0.87849969,
0.762575
]
] | [
[
2.424010706771659,
0,
-0.16734079555315437
],
[
0.8960020653767488,
4.420108615306549,
3.4642121002954527
],
[
0,
0,
8.03174
]
] | [
true,
true,
true
] |
C-40128-4097-16 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43177000
_cell_length_b 4.65327000
_cell_length_c 3.99167000
_cell_angle_alpha 84.27592000
_cell_angle_beta 89.55365000
_cell_angle_gamma 105.76977000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.22292233
_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 0.11534504 0.77725030 0.84815118 1
C C1 1 0.78273862 0.11192704 0.17960535 1
C C2 1 0.44848948 0.44373917 0.51528893 1
C C3 1 0.66968242 0.88781212 0.96106808 1
C C4 1 1.00312199 0.55483381 0.62707739 1
C C5 1 0.33731574 0.22284196 0.29174948 1
| -154.462685 | 166 | 166 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43157333
_cell_length_b 2.43157333
_cell_length_c 8.45653532
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.30099148
_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 0.66666667 0.33333333 0.99993392 1.0
C C1 1 0.33333333 0.66666667 0.00006608 1.0
C C2 1 0.33333333 0.66666667 0.33326725 1.0
C C3 1 0.00000000 0.00000000 0.33339942 1.0
C C4 1 0.00000000 0.00000000 0.66660058 1.0
C C5 1 0.66666667 0.33333333 0.66673275 1.0
| [
6,
6,
6,
6,
6,
6
] | 6 | [
[
0.11534504,
0.7772503,
0.84815118
],
[
0.78273862,
0.11192704,
0.17960535
],
[
0.44848948,
0.44373917,
0.51528893
],
[
0.66968242,
0.88781212,
0.96106808
],
[
0.003121989999999908,
0.55483381,
0.62707739
],
[
0.33731574,
0.22284196,
0.29174948
]
] | [
[
2.4316962102366126,
0,
0.018943970568425318
],
[
-1.2682849374008338,
4.452974195649534,
0.4641075557901984
],
[
0,
0,
3.99167
]
] | [
true,
true,
true
] |
C-47633-513-43 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.51973000
_cell_length_b 4.72209000
_cell_length_c 6.37742000
_cell_angle_alpha 70.95665000
_cell_angle_beta 97.84838000
_cell_angle_gamma 92.37277000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 71.05593373
_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 0.87145933 0.25959661 0.03849240 1
C C1 1 0.41899642 0.79717025 0.14986656 1
C C2 1 0.46977667 0.47824630 0.30270974 1
C C3 1 0.88698815 0.93119870 0.02171572 1
C C4 1 1.00759219 0.80765653 0.45960634 1
C C5 1 -0.02876723 -0.02316122 0.78721104 1
C C6 1 1.02413767 0.47850754 0.44401603 1
C C7 1 -0.07813512 0.76162501 0.69506366 1
C C8 1 0.42522517 0.26028071 0.17869674 1
C C9 1 0.47575478 0.94106640 0.33116958 1
C C10 1 0.75543529 0.43541295 0.79117132 1
C C11 1 0.14025966 0.30287511 0.69173817 1
| -154.0965 | 2 | 2 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.51973000
_cell_length_b 4.72209000
_cell_length_c 6.37742000
_cell_angle_alpha 109.04335000
_cell_angle_beta 97.84838000
_cell_angle_gamma 87.62723000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 71.05593373
_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 0.57633917 0.39054453 0.70276182 1.0
C C1 1 0.02880208 0.92811817 0.59138766 1.0
C C2 1 0.97802183 0.60919422 0.43854447 1.0
C C3 1 0.56081035 0.06214663 0.71953850 1.0
C C4 1 0.43918965 0.93785337 0.28046150 1.0
C C5 1 0.47656573 0.10778670 0.95404318 1.0
C C6 1 0.42366083 0.60945547 0.29723818 1.0
C C7 1 0.52343427 0.89221330 0.04595682 1.0
C C8 1 0.02197817 0.39080578 0.56145552 1.0
C C9 1 0.97119792 0.07188183 0.40861234 1.0
C C10 1 0.69236321 0.56636087 0.95008289 1.0
C C11 1 0.30763679 0.43363913 0.04991711 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 12 | [
[
0.87145933,
0.25959661,
0.0384924
],
[
0.41899642,
0.79717025,
0.14986656
],
[
0.46977667,
0.4782463,
0.30270974
],
[
0.88698815,
0.9311987,
0.02171572
],
[
0.007592189999999999,
0.80765653,
0.45960634
],
[
0.97123277,
0.97683878,
0.78721104
],
[
0.02413767,
0.47850754,
0.44401603
],
[
0.92186488,
0.76162501,
0.69506366
],
[
0.42522517,
0.26028071,
0.17869674
],
[
0.47575478,
0.9410664,
0.33116958
],
[
0.75543529,
0.43541295,
0.79117132
],
[
0.14025966,
0.30287511,
0.69173817
]
] | [
[
2.496127412862379,
0,
-0.3440744274963891
],
[
0.015033712931370083,
4.463634047266019,
1.5407397728568797
],
[
0,
0,
6.37742
]
] | [
true,
true,
true
] |
C-107771-927-21 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.68791000
_cell_length_b 4.89475000
_cell_length_c 4.96144000
_cell_angle_alpha 120.45558000
_cell_angle_beta 109.63982000
_cell_angle_gamma 92.90754000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 69.96417935
_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 0.92873751 0.83541943 0.73922526 1
C C1 1 0.44403035 0.40654428 0.15329324 1
C C2 1 0.08607249 0.70455285 0.46340780 1
C C3 1 0.99831550 0.20027184 -0.06079814 1
C C4 1 0.44399633 0.40656113 0.65335934 1
C C5 1 0.48332149 0.62888617 1.02450938 1
C C6 1 0.08608092 0.70480276 -0.03640574 1
C C7 1 0.48342066 0.62876894 0.52443038 1
C C8 1 -0.07143884 0.83545685 0.23929585 1
C C9 1 0.84209896 0.33126183 0.21593483 1
C C10 1 0.84213162 0.33142062 -0.28391090 1
C C11 1 -0.00180770 0.20030990 0.43928130 1
| -154.310724 | 12 | 12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.94672516
_cell_length_b 2.48072000
_cell_length_c 4.21938407
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.80216347
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 69.96418135
_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 0.01724762 0.50000000 0.68242636 1.0
C C1 1 0.25956562 0.00000000 0.11131180 1.0
C C2 1 0.43853394 0.50000000 0.81318670 1.0
C C3 1 0.98275238 0.50000000 0.31757364 1.0
C C4 1 0.24043438 0.50000000 0.88868820 1.0
C C5 1 0.06146606 0.00000000 0.18681330 1.0
C C6 1 0.51724762 0.00000000 0.68242636 1.0
C C7 1 0.75956562 0.50000000 0.11131180 1.0
C C8 1 0.93853394 0.00000000 0.81318670 1.0
C C9 1 0.48275238 0.00000000 0.31757364 1.0
C C10 1 0.74043438 0.00000000 0.88868820 1.0
C C11 1 0.56146606 0.50000000 0.18681330 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 12 | [
[
0.92873751,
0.83541943,
0.73922526
],
[
0.44403035,
0.40654428,
0.15329324
],
[
0.08607249,
0.70455285,
0.4634078
],
[
0.9983155,
0.20027184,
0.93920186
],
[
0.44399633,
0.40656113,
0.65335934
],
[
0.48332149,
0.62888617,
0.024509380000000025
],
[
0.08608092,
0.70480276,
0.96359426
],
[
0.48342066,
0.62876894,
0.52443038
],
[
0.92856116,
0.83545685,
0.23929585
],
[
0.84209896,
0.33126183,
0.21593483
],
[
0.84213162,
0.33142062,
0.7160891
],
[
0.9981923,
0.2003099,
0.4392813
]
] | [
[
3.4733624789079656,
0,
-1.239529450321498
],
[
-1.1490082044708065,
4.059923891066049,
-2.4810029639865183
],
[
0,
0,
4.96144
]
] | [
true,
true,
true
] |
C-150723-6210-30 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45505000
_cell_length_b 4.41026000
_cell_length_c 10.67330000
_cell_angle_alpha 92.54738000
_cell_angle_beta 90.68876000
_cell_angle_gamma 97.14553000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C20
_cell_volume 114.53537549
_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 1.13092584 0.91887516 0.13841375 1
C C1 1 0.67462484 0.07633419 0.08979881 1
C C2 1 -0.19093800 0.38009537 0.15667678 1
C C3 1 0.46422578 0.64040054 -0.02393797 1
C C4 1 0.78718459 0.06045158 0.72413650 1
C C5 1 0.28266069 0.19226670 0.52612563 1
C C6 1 0.64906876 0.91285525 0.34417421 1
C C7 1 0.29325573 0.21049926 0.66849903 1
C C8 1 0.17745941 0.01876017 0.27534980 1
C C9 1 0.81046696 0.69594488 0.54428513 1
C C10 1 0.31140804 0.52261546 0.48768363 1
C C11 1 0.81457958 0.71461982 0.69086847 1
C C12 1 -0.24202614 1.01212492 0.48353166 1
C C13 1 0.96415235 0.61772884 0.06518462 1
C C14 1 0.63286947 0.98106645 0.95656317 1
C C15 1 0.31054265 0.53683002 0.73163393 1
C C16 1 0.30235159 0.36667674 0.24541934 1
C C17 1 0.33596618 0.41464653 0.86420663 1
C C18 1 0.78042941 0.19691727 0.85909806 1
C C19 1 0.41981047 0.57745514 0.35340851 1
| -154.103406 | 1 | 1 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45505000
_cell_length_b 4.41026000
_cell_length_c 10.67330000
_cell_angle_alpha 92.54738000
_cell_angle_beta 90.68876000
_cell_angle_gamma 97.14553000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C20
_cell_volume 114.53537549
_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 0.13092584 0.91887516 0.13841375 1.0
C C1 1 0.67462484 0.07633419 0.08979881 1.0
C C2 1 0.80906200 0.38009537 0.15667678 1.0
C C3 1 0.46422578 0.64040054 0.97606203 1.0
C C4 1 0.78718459 0.06045158 0.72413650 1.0
C C5 1 0.28266069 0.19226670 0.52612563 1.0
C C6 1 0.64906876 0.91285525 0.34417421 1.0
C C7 1 0.29325573 0.21049926 0.66849903 1.0
C C8 1 0.17745941 0.01876017 0.27534980 1.0
C C9 1 0.81046696 0.69594488 0.54428513 1.0
C C10 1 0.31140804 0.52261546 0.48768363 1.0
C C11 1 0.81457958 0.71461982 0.69086847 1.0
C C12 1 0.75797386 0.01212492 0.48353166 1.0
C C13 1 0.96415235 0.61772884 0.06518462 1.0
C C14 1 0.63286947 0.98106645 0.95656317 1.0
C C15 1 0.31054265 0.53683002 0.73163393 1.0
C C16 1 0.30235159 0.36667674 0.24541934 1.0
C C17 1 0.33596618 0.41464653 0.86420663 1.0
C C18 1 0.78042941 0.19691727 0.85909806 1.0
C C19 1 0.41981047 0.57745514 0.35340851 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 20 | [
[
0.13092583999999996,
0.91887516,
0.13841375
],
[
0.67462484,
0.07633419,
0.08979881
],
[
0.809062,
0.38009537,
0.15667678
],
[
0.46422578,
0.64040054,
0.97606203
],
[
0.78718459,
0.06045158,
0.7241365
],
[
0.28266069,
0.1922667,
0.52612563
],
[
0.64906876,
0.91285525,
0.34417421
],
[
0.29325573,
0.21049926,
0.66849903
],
[
0.17745941,
0.01876017,
0.2753498
],
[
0.81046696,
0.69594488,
0.54428513
],
[
0.31140804,
0.52261546,
0.48768363
],
[
0.81457958,
0.71461982,
0.69086847
],
[
0.75797386,
0.012124919999999983,
0.48353166
],
[
0.96415235,
0.61772884,
0.06518462
],
[
0.63286947,
0.98106645,
0.95656317
],
[
0.31054265,
0.53683002,
0.73163393
],
[
0.30235159,
0.36667674,
0.24541934
],
[
0.33596618,
0.41464653,
0.86420663
],
[
0.78042941,
0.19691727,
0.85909806
],
[
0.41981047,
0.57745514,
0.35340851
]
] | [
[
2.4548726154927927,
0,
-0.029511763816740078
],
[
-0.550988300129285,
4.371313620327821,
-0.19601630916105095
],
[
0,
0,
10.6733
]
] | [
true,
true,
true
] |
C-141031-4766-22 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48202000
_cell_length_b 3.73909000
_cell_length_c 3.84484000
_cell_angle_alpha 90.07402000
_cell_angle_beta 89.97708000
_cell_angle_gamma 89.96167000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.68198223
_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 0.90774881 0.99182795 0.95024266 1
C C1 1 -0.09169819 0.72564648 0.24482369 1
C C2 1 0.40878915 0.48759040 0.65508163 1
C C3 1 0.40877034 0.48814477 0.24457523 1
C C4 1 0.40729662 0.22099196 -0.05022232 1
C C5 1 0.90831957 0.72503114 0.65563771 1
| -154.148911 | 51 | 51 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48202000
_cell_length_b 3.73909000
_cell_length_c 3.84484000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.68202286
_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 0.75000000 0.88541800 0.00000000 1.0
C C1 1 0.75000000 0.61923653 0.70541897 1.0
C C2 1 0.25000000 0.38076347 0.29458103 1.0
C C3 1 0.25000000 0.38076347 0.70541897 1.0
C C4 1 0.25000000 0.11458200 0.00000000 1.0
C C5 1 0.75000000 0.61923653 0.29458103 1.0
| [
6,
6,
6,
6,
6,
6
] | 6 | [
[
0.90774881,
0.99182795,
0.95024266
],
[
0.90830181,
0.72564648,
0.24482369
],
[
0.40878915,
0.4875904,
0.65508163
],
[
0.40877034,
0.48814477,
0.24457523
],
[
0.40729662,
0.22099196,
0.94977768
],
[
0.90831957,
0.72503114,
0.65563771
]
] | [
[
2.482019801409149,
0,
0.0009928811051391178
],
[
0.002503326367188051,
3.7390860417633704,
-0.004830501778057401
],
[
0,
0,
3.84484
]
] | [
true,
true,
true
] |
C-130499-1826-27 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48679000
_cell_length_b 4.30175000
_cell_length_c 4.30190000
_cell_angle_alpha 131.75138000
_cell_angle_beta 106.69568000
_cell_angle_gamma 73.29219000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 32.58607202
_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 0.46506746 0.82029773 0.49158134 1
C C1 1 0.29814112 0.73689825 1.07485329 1
C C2 1 -0.03502419 0.07021693 0.74153189 1
C C3 1 1.13142214 1.15361417 0.15817619 1
C C4 1 0.63133048 0.40353338 0.40812673 1
C C5 1 0.79825682 0.48693285 0.82485479 1
| -154.546048 | 227 | 227 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.51552725
_cell_length_b 3.51552725
_cell_length_c 3.51552725
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 43.44816187
_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 0.25000000 0.75000000 0.75000000 1.0
C C1 1 0.50000000 0.00000000 0.50000000 1.0
C C2 1 0.25000000 0.25000000 0.25000000 1.0
C C3 1 0.50000000 0.50000000 0.00000000 1.0
C C4 1 0.75000000 0.75000000 0.25000000 1.0
C C5 1 0.00000000 0.00000000 0.00000000 1.0
C C6 1 0.75000000 0.25000000 0.75000000 1.0
C C7 1 0.00000000 0.50000000 0.50000000 1.0
| [
6,
6,
6,
6,
6,
6
] | 6 | [
[
0.46506746,
0.82029773,
0.49158134
],
[
0.29814112,
0.73689825,
0.07485329000000007
],
[
0.96497581,
0.07021693,
0.74153189
],
[
0.13142213999999997,
0.15361417,
0.15817619
],
[
0.63133048,
0.40353338,
0.40812673
],
[
0.79825682,
0.48693285,
0.82485479
]
] | [
[
2.381957275153678,
0,
-0.7144256738405087
],
[
0.431978110884678,
3.1800777256773616,
-2.864533754883542
],
[
0,
0,
4.3019
]
] | [
true,
true,
true
] |
C-92126-8113-6 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.60962000
_cell_length_b 4.62565000
_cell_length_c 3.67768000
_cell_angle_alpha 113.41648000
_cell_angle_beta 89.90145000
_cell_angle_gamma 75.49133000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 39.18141522
_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 0.25175404 0.56350771 0.32100325 1
C C1 1 0.07840877 0.88653014 0.35791759 1
C C2 1 0.25165563 0.56338591 0.69585454 1
C C3 1 0.36882572 0.33104465 0.89281198 1
C C4 1 0.07875780 -0.11384887 0.98263623 1
C C5 1 0.96155514 0.11865896 0.78711061 1
| -154.088565 | 74 | 74 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.60962000
_cell_length_b 3.67768000
_cell_length_c 8.17005695
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 78.41087391
_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 0.00000000 0.93742565 0.58103152 1.0
C C1 1 0.00000000 0.06257435 0.41896848 1.0
C C2 1 0.00000000 0.56257435 0.58103152 1.0
C C3 1 0.00000000 0.25000000 0.69726305 1.0
C C4 1 0.00000000 0.43742565 0.41896848 1.0
C C5 1 0.50000000 0.25000000 0.80273695 1.0
C C6 1 0.50000000 0.43742565 0.08103152 1.0
C C7 1 0.50000000 0.56257435 0.91896848 1.0
C C8 1 0.50000000 0.06257435 0.08103152 1.0
C C9 1 0.50000000 0.75000000 0.19726306 1.0
C C10 1 0.50000000 0.93742565 0.91896848 1.0
C C11 1 0.00000000 0.75000000 0.30273694 1.0
| [
6,
6,
6,
6,
6,
6
] | 6 | [
[
0.25175404,
0.56350771,
0.32100325
],
[
0.07840877,
0.88653014,
0.35791759
],
[
0.25165563,
0.56338591,
0.69585454
],
[
0.36882572,
0.33104465,
0.89281198
],
[
0.0787578,
0.88615113,
0.98263623
],
[
0.96155514,
0.11865896,
0.78711061
]
] | [
[
2.6096161397523985,
0,
0.00448860154057485
],
[
1.1620115241830826,
4.082531560689397,
-1.8382881156501854
],
[
0,
0,
3.67768
]
] | [
true,
true,
true
] |
C-145340-6787-27 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.31902000
_cell_length_b 3.31912000
_cell_length_c 4.88603000
_cell_angle_alpha 107.29761000
_cell_angle_beta 107.29954000
_cell_angle_gamma 97.20347000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 47.69772535
_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 0.39267721 0.89201043 0.69496675 1
C C1 1 0.74466429 0.24398456 0.69434284 1
C C2 1 0.56817530 0.06727726 0.04642063 1
C C3 1 0.91966939 0.41890611 0.04570820 1
C C4 1 0.27867338 0.23107938 0.21199151 1
C C5 1 0.58029809 0.53305465 0.52853331 1
C C6 1 -0.06267328 -0.10925221 0.52866570 1
C C7 1 0.92090033 0.87417582 0.21187137 1
| -154.163951 | 42 | 42 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38972996
_cell_length_b 4.97947523
_cell_length_c 8.72843400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C32
_cell_volume 190.79092488
_cell_formula_units_Z 32
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.67599354 0.28553467 0.41249745 1.0
C C1 1 0.82400646 0.78553467 0.41249745 1.0
C C2 1 0.17599354 0.28553467 0.08750255 1.0
C C3 1 0.82400646 0.28553467 0.08750255 1.0
C C4 1 0.32197336 0.51207106 0.17100983 1.0
C C5 1 0.17802664 0.51207106 0.32899017 1.0
C C6 1 0.82197336 0.51207106 0.32899017 1.0
C C7 1 0.67802664 0.51207106 0.17100983 1.0
C C8 1 0.67599354 0.78553467 0.91249745 1.0
C C9 1 0.82400646 0.28553467 0.91249745 1.0
C C10 1 0.17599354 0.78553467 0.58750255 1.0
C C11 1 0.82400646 0.78553467 0.58750255 1.0
C C12 1 0.32197336 0.01207106 0.67100983 1.0
C C13 1 0.17802664 0.01207106 0.82899017 1.0
C C14 1 0.82197336 0.01207106 0.82899017 1.0
C C15 1 0.67802664 0.01207106 0.67100983 1.0
C C16 1 0.17599354 0.78553467 0.41249745 1.0
C C17 1 0.32400646 0.28553467 0.41249745 1.0
C C18 1 0.67599354 0.78553467 0.08750255 1.0
C C19 1 0.32400646 0.78553467 0.08750255 1.0
C C20 1 0.82197336 0.01207106 0.17100983 1.0
C C21 1 0.67802664 0.01207106 0.32899017 1.0
C C22 1 0.32197336 0.01207106 0.32899017 1.0
C C23 1 0.17802664 0.01207106 0.17100983 1.0
C C24 1 0.17599354 0.28553467 0.91249745 1.0
C C25 1 0.32400646 0.78553467 0.91249745 1.0
C C26 1 0.67599354 0.28553467 0.58750255 1.0
C C27 1 0.32400646 0.28553467 0.58750255 1.0
C C28 1 0.82197336 0.51207106 0.67100983 1.0
C C29 1 0.67802664 0.51207106 0.82899017 1.0
C C30 1 0.32197336 0.51207106 0.82899017 1.0
C C31 1 0.17802664 0.51207106 0.67100983 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6
] | 8 | [
[
0.39267721,
0.89201043,
0.69496675
],
[
0.74466429,
0.24398456,
0.69434284
],
[
0.5681753,
0.06727726,
0.04642063
],
[
0.91966939,
0.41890611,
0.0457082
],
[
0.27867338,
0.23107938,
0.21199151
],
[
0.58029809,
0.53305465,
0.52853331
],
[
0.93732672,
0.89074779,
0.5286657
],
[
0.92090033,
0.87417582,
0.21187137
]
] | [
[
3.168878112752558,
0,
-0.9869677132093968
],
[
-0.7432884042435682,
3.080604918345797,
-0.9868907029558721
],
[
0,
0,
4.88603
]
] | [
true,
true,
true
] |
C-13933-5578-33 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43292000
_cell_length_b 4.11191000
_cell_length_c 4.49340000
_cell_angle_alpha 96.31511000
_cell_angle_beta 102.88504000
_cell_angle_gamma 87.02145000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.53646982
_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 0.34523338 0.78015111 1.01692043 1
C C1 1 0.23331424 1.00254593 0.79543855 1
C C2 1 -0.10053118 0.66795320 1.12765623 1
C C3 1 0.67904615 0.11519520 0.68472096 1
C C4 1 0.01142523 0.44492379 0.34869154 1
C C5 1 0.56567358 0.33241747 0.45950280 1
| -154.460006 | 12 | 12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19975018
_cell_length_b 2.43292000
_cell_length_c 3.10462965
_cell_angle_alpha 90.00000000
_cell_angle_beta 113.42936213
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C4
_cell_volume 29.10658748
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.83335090 0.00000000 0.00084814 1.0
C C1 1 0.16664910 0.00000000 0.99915186 1.0
C C2 1 0.33335090 0.50000000 0.00084814 1.0
C C3 1 0.66664910 0.50000000 0.99915186 1.0
| [
6,
6,
6,
6,
6,
6
] | 6 | [
[
0.34523338,
0.78015111,
0.016920430000000097
],
[
0.23331424,
0.0025459299999999185,
0.79543855
],
[
0.8994688200000001,
0.6679532,
0.12765622999999993
],
[
0.67904615,
0.1151952,
0.68472096
],
[
0.01142523,
0.44492379,
0.34869154
],
[
0.56567358,
0.33241747,
0.4595028
]
] | [
[
2.371657740794062,
0,
-0.5425304479304421
],
[
0.11571738412692316,
4.08532032687519,
-0.45229543655801696
],
[
0,
0,
4.4934
]
] | [
true,
true,
true
] |
C-134158-3120-6 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.71780000
_cell_length_b 4.80245000
_cell_length_c 4.46479000
_cell_angle_alpha 73.61664000
_cell_angle_beta 77.79363000
_cell_angle_gamma 70.10260000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 71.32320292
_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 0.54225026 -0.05371229 0.72436295 1
C C1 1 1.09846413 0.47338604 0.75447667 1
C C2 1 0.52048739 0.45799669 0.72157403 1
C C3 1 0.76460028 0.17564755 0.61163313 1
C C4 1 0.81936074 0.74956149 0.22406377 1
C C5 1 0.04184265 0.97849108 0.11130399 1
C C6 1 0.84337349 0.24411765 0.25866719 1
C C7 1 0.74339621 0.68044851 0.57705813 1
C C8 1 0.10856514 0.13288943 0.76063530 1
C C9 1 0.48689882 0.45150114 0.08147719 1
C C10 1 0.47576392 0.79209754 0.07502677 1
C C11 1 0.06603147 0.46690708 1.11405638 1
| -154.149352 | 2 | 2 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.71780000
_cell_length_b 4.46479000
_cell_length_c 4.80245000
_cell_angle_alpha 73.61664000
_cell_angle_beta 70.10260000
_cell_angle_gamma 77.79363000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 71.32320292
_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 0.24979619 0.19347052 0.01610169 1.0
C C1 1 0.69358232 0.16335680 0.48900336 1.0
C C2 1 0.27155906 0.19625944 0.50439271 1.0
C C3 1 0.02744617 0.30620034 0.78674184 1.0
C C4 1 0.97255383 0.69379966 0.21325816 1.0
C C5 1 0.75020381 0.80652948 0.98389831 1.0
C C6 1 0.94867296 0.65916628 0.71827175 1.0
C C7 1 0.05132704 0.34083372 0.28172825 1.0
C C8 1 0.68348131 0.15719817 0.82949997 1.0
C C9 1 0.30641768 0.83664320 0.51099664 1.0
C C10 1 0.31651869 0.84280183 0.17050003 1.0
C C11 1 0.72844094 0.80374056 0.49560729 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 12 | [
[
0.54225026,
0.94628771,
0.72436295
],
[
0.09846412999999998,
0.47338604,
0.75447667
],
[
0.52048739,
0.45799669,
0.72157403
],
[
0.76460028,
0.17564755,
0.61163313
],
[
0.81936074,
0.74956149,
0.22406377
],
[
0.04184265,
0.97849108,
0.11130399
],
[
0.84337349,
0.24411765,
0.25866719
],
[
0.74339621,
0.68044851,
0.57705813
],
[
0.10856514,
0.13288943,
0.7606353
],
[
0.48689882,
0.45150114,
0.08147719
],
[
0.47576392,
0.79209754,
0.07502677
],
[
0.06603147,
0.46690708,
0.11405638000000007
]
] | [
[
3.633749441255392,
0,
0.7860673242007504
],
[
1.3792256246441086,
4.396173490216036,
1.3545926777990596
],
[
0,
0,
4.46479
]
] | [
true,
true,
true
] |
C-76032-8953-54 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95940000
_cell_length_b 4.05722000
_cell_length_c 6.72051000
_cell_angle_alpha 117.38922000
_cell_angle_beta 74.68392000
_cell_angle_gamma 111.96501000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 88.34178260
_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 0.19613842 0.42695398 -0.05720375 1
C C1 1 0.89469436 0.45064122 0.10616202 1
C C2 1 0.31023981 0.54447436 0.44371282 1
C C3 1 0.58075916 0.18273311 0.63053720 1
C C4 1 -0.06346122 0.83400802 0.27663291 1
C C5 1 0.26211317 0.16349923 0.27918890 1
C C6 1 0.52213225 0.74005268 0.93891990 1
C C7 1 0.63454946 0.85858210 0.43979175 1
C C8 1 0.07984956 0.71846073 0.64446667 1
C C9 1 0.57129999 0.12131027 0.10366473 1
C C10 1 0.75144345 0.56630973 0.73840934 1
C C11 1 0.24854449 0.10248116 0.75224991 1
| -154.212018 | 2 | 2 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95940000
_cell_length_b 4.05722000
_cell_length_c 6.04476988
_cell_angle_alpha 99.19155411
_cell_angle_beta 92.44257951
_cell_angle_gamma 111.96501000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 88.34178260
_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 0.71920552 0.46731631 0.75150225 1.0
C C1 1 0.02064958 0.60699484 0.91486802 1.0
C C2 1 0.60510413 0.85071250 0.25241882 1.0
C C3 1 0.33458478 0.39927813 0.43924320 1.0
C C4 1 0.97935042 0.39300516 0.08513198 1.0
C C5 1 0.65323077 0.06716371 0.08789490 1.0
C C6 1 0.39489587 0.14928750 0.74758118 1.0
C C7 1 0.28079448 0.53268369 0.24849775 1.0
C C8 1 0.83549438 0.87747998 0.45317267 1.0
C C9 1 0.34676923 0.93283629 0.91210510 1.0
C C10 1 0.16450562 0.12252002 0.54682733 1.0
C C11 1 0.66541522 0.60072187 0.56075680 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 12 | [
[
0.19613842,
0.42695398,
0.94279625
],
[
0.89469436,
0.45064122,
0.10616202
],
[
0.31023981,
0.54447436,
0.44371282
],
[
0.58075916,
0.18273311,
0.6305372
],
[
0.93653878,
0.83400802,
0.27663291
],
[
0.26211317,
0.16349923,
0.2791889
],
[
0.52213225,
0.74005268,
0.9389199
],
[
0.63454946,
0.8585821,
0.43979175
],
[
0.07984956,
0.71846073,
0.64446667
],
[
0.57129999,
0.12131027,
0.10366473
],
[
0.75144345,
0.56630973,
0.73840934
],
[
0.24854449,
0.10248116,
0.75224991
]
] | [
[
3.818775276133549,
0,
1.0458507304539861
],
[
-1.0622803058031416,
3.442229519169973,
-1.866454022379775
],
[
0,
0,
6.72051
]
] | [
true,
true,
true
] |
C-130518-7047-8 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48142000
_cell_length_b 4.21821000
_cell_length_c 3.68910000
_cell_angle_alpha 104.76211000
_cell_angle_beta 70.37339000
_cell_angle_gamma 90.02356000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.01627845
_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 0.84397481 0.40076518 0.57306378 1
C C1 1 0.52582832 0.69788124 0.21295449 1
C C2 1 0.10386842 0.82915665 0.05669430 1
C C3 1 0.64376892 0.32516191 0.97087398 1
C C4 1 1.06520970 0.19442726 0.12822401 1
C C5 1 0.32364103 0.62293627 0.61143124 1
| -154.311272 | 12 | 12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.94953879
_cell_length_b 2.48142000
_cell_length_c 4.21821000
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.68667014
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 70.03257494
_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 0.24098316 0.50000000 0.88891446 1.0
C C1 1 0.06092851 0.00000000 0.18603052 1.0
C C2 1 0.98279842 0.50000000 0.31730593 1.0
C C3 1 0.43907149 0.50000000 0.81396948 1.0
C C4 1 0.01720158 0.50000000 0.68269407 1.0
C C5 1 0.25901684 0.00000000 0.11108554 1.0
C C6 1 0.74098316 0.00000000 0.88891446 1.0
C C7 1 0.56092852 0.50000000 0.18603052 1.0
C C8 1 0.48279842 0.00000000 0.31730593 1.0
C C9 1 0.93907148 0.00000000 0.81396948 1.0
C C10 1 0.51720158 0.00000000 0.68269407 1.0
C C11 1 0.75901684 0.50000000 0.11108554 1.0
| [
6,
6,
6,
6,
6,
6
] | 6 | [
[
0.84397481,
0.40076518,
0.57306378
],
[
0.52582832,
0.69788124,
0.21295449
],
[
0.10386842,
0.82915665,
0.0566943
],
[
0.64376892,
0.32516191,
0.97087398
],
[
0.06520970000000004,
0.19442726,
0.12822401
],
[
0.32364103,
0.62293627,
0.61143124
]
] | [
[
2.3372533608554433,
0,
0.8334818195797276
],
[
0.3814496061518933,
4.061100774538628,
-1.0748266376994604
],
[
0,
0,
3.6891
]
] | [
true,
true,
true
] |
C-9586-1605-21 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45296000
_cell_length_b 6.57240000
_cell_length_c 7.00769000
_cell_angle_alpha 87.67176000
_cell_angle_beta 90.11364000
_cell_angle_gamma 79.22316000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 110.88733563
_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 0.39753228 1.07291870 0.57312411 1
C C1 1 0.82993055 0.20848604 0.54750218 1
C C2 1 0.08436192 0.70474793 0.22095740 1
C C3 1 0.70272882 0.47710114 0.01403805 1
C C4 1 0.77811188 0.32334088 0.73873185 1
C C5 1 0.30215256 0.26879925 0.24267859 1
C C6 1 0.47848755 0.90998031 0.43806018 1
C C7 1 0.66622935 0.55001059 0.79779180 1
C C8 1 1.01820906 0.83783644 0.37266807 1
C C9 1 0.62130138 0.63685501 0.15227063 1
C C10 1 0.00265426 0.87842613 0.81358580 1
C C11 1 0.44013285 0.00250974 0.78995329 1
C C12 1 0.32478909 0.23000287 0.84562985 1
C C13 1 1.10459748 0.67437206 0.77691744 1
C C14 1 0.79658450 0.27338681 0.34094326 1
C C15 1 0.27157147 0.33987701 1.03754708 1
| -154.182674 | 12 | 12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.91296496
_cell_length_b 2.45296000
_cell_length_c 7.00769000
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.39166989
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C32
_cell_volume 221.77513128
_cell_formula_units_Z 32
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.34740173 0.50000000 0.77954303 1.0
C C1 1 0.27961806 0.00000000 0.75392110 1.0
C C2 1 0.03148712 0.50000000 0.42737632 1.0
C C3 1 0.15259827 0.00000000 0.22045697 1.0
C C4 1 0.22219064 0.00000000 0.94515077 1.0
C C5 1 0.24946145 0.50000000 0.44909751 1.0
C C6 1 0.92887093 0.00000000 0.64447910 1.0
C C7 1 0.10885579 0.00000000 0.00421072 1.0
C C8 1 0.96851288 0.50000000 0.57262368 1.0
C C9 1 0.07112907 0.00000000 0.35552090 1.0
C C10 1 0.94464801 0.50000000 0.02000472 1.0
C C11 1 0.39114421 0.50000000 0.99578928 1.0
C C12 1 0.27780936 0.50000000 0.05484923 1.0
C C13 1 0.05535199 0.50000000 0.97999528 1.0
C C14 1 0.25053855 0.00000000 0.55090249 1.0
C C15 1 0.22038194 0.50000000 0.24607890 1.0
C C16 1 0.84740173 0.00000000 0.77954303 1.0
C C17 1 0.77961806 0.50000000 0.75392110 1.0
C C18 1 0.53148712 0.00000000 0.42737632 1.0
C C19 1 0.65259827 0.50000000 0.22045697 1.0
C C20 1 0.72219064 0.50000000 0.94515077 1.0
C C21 1 0.74946146 0.00000000 0.44909751 1.0
C C22 1 0.42887093 0.50000000 0.64447910 1.0
C C23 1 0.60885579 0.50000000 0.00421072 1.0
C C24 1 0.46851288 0.00000000 0.57262368 1.0
C C25 1 0.57112907 0.50000000 0.35552090 1.0
C C26 1 0.44464801 0.00000000 0.02000472 1.0
C C27 1 0.89114421 0.00000000 0.99578928 1.0
C C28 1 0.77780936 0.00000000 0.05484923 1.0
C C29 1 0.55535199 0.00000000 0.97999528 1.0
C C30 1 0.75053854 0.50000000 0.55090249 1.0
C C31 1 0.72038194 0.00000000 0.24607890 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 16 | [
[
0.39753228,
0.0729187,
0.57312411
],
[
0.82993055,
0.20848604,
0.54750218
],
[
0.08436192,
0.70474793,
0.2209574
],
[
0.70272882,
0.47710114,
0.01403805
],
[
0.77811188,
0.32334088,
0.73873185
],
[
0.30215256,
0.26879925,
0.24267859
],
[
0.47848755,
0.90998031,
0.43806018
],
[
0.66622935,
0.55001059,
0.7977918
],
[
0.01820906,
0.83783644,
0.37266807
],
[
0.62130138,
0.63685501,
0.15227063
],
[
0.00265426,
0.87842613,
0.8135858
],
[
0.44013285,
0.00250974,
0.78995329
],
[
0.32478909,
0.23000287,
0.84562985
],
[
0.10459748000000002,
0.67437206,
0.77691744
],
[
0.7965845,
0.27338681,
0.34094326
],
[
0.27157147,
0.33987701,
0.037547079999999955
]
] | [
[
2.4529551752200183,
0,
-0.004865178447806571
],
[
1.2294672061303058,
6.450857594394492,
0.2669989623445226
],
[
0,
0,
7.00769
]
] | [
true,
true,
true
] |
C-13946-920-8 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.31174000
_cell_length_b 4.83802000
_cell_length_c 5.09618000
_cell_angle_alpha 84.99724000
_cell_angle_beta 65.62048000
_cell_angle_gamma 96.65489000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 73.04284123
_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 0.31664961 0.73671911 0.77881226 1
C C1 1 0.82914957 0.25708854 0.77424470 1
C C2 1 0.31760275 0.25759405 0.28277286 1
C C3 1 0.16563761 0.49643497 0.68239414 1
C C4 1 0.46682670 0.49864747 0.37891442 1
C C5 1 0.18311901 0.86302863 1.03023290 1
C C6 1 0.69868685 0.87306489 0.53304363 1
C C7 1 0.80433100 0.73788601 0.28735592 1
C C8 1 0.44921631 0.13281717 1.02978462 1
C C9 1 -0.06230669 0.11982547 0.52985515 1
| -154.203595 | 2 | 2 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.31174000
_cell_length_b 4.79641008
_cell_length_c 4.83802000
_cell_angle_alpha 80.05686603
_cell_angle_beta 83.34511000
_cell_angle_gamma 75.41090595
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 73.04284123
_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 0.75245687 0.74801970 0.23956253 1.0
C C1 1 0.24452447 0.74345214 0.75993196 1.0
C C2 1 0.24754313 0.25198030 0.76043747 1.0
C C3 1 0.99988699 0.65160158 0.99927839 1.0
C C4 1 0.00011301 0.34839842 0.00072161 1.0
C C5 1 0.63456683 0.99944034 0.36587205 1.0
C C6 1 0.61618826 0.50225107 0.37590831 1.0
C C7 1 0.75547553 0.25654786 0.24006804 1.0
C C8 1 0.36543317 0.00055966 0.63412795 1.0
C C9 1 0.38381174 0.49774893 0.62409169 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 10 | [
[
0.31664961,
0.73671911,
0.77881226
],
[
0.82914957,
0.25708854,
0.7742447
],
[
0.31760275,
0.25759405,
0.28277286
],
[
0.16563761,
0.49643497,
0.68239414
],
[
0.4668267,
0.49864747,
0.37891442
],
[
0.18311901,
0.86302863,
0.030232899999999896
],
[
0.69868685,
0.87306489,
0.53304363
],
[
0.804331,
0.73788601,
0.28735592
],
[
0.44921631,
0.13281717,
0.02978462000000004
],
[
0.93769331,
0.11982547,
0.52985515
]
] | [
[
3.01643633053939,
0,
1.367016346428256
],
[
-0.8067584536187893,
4.751587554049358,
0.4218933918869345
],
[
0,
0,
5.09618
]
] | [
true,
true,
true
] |
C-92144-1112-24 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.41133000
_cell_length_b 3.58618000
_cell_length_c 9.12071000
_cell_angle_alpha 108.16272000
_cell_angle_beta 89.73714000
_cell_angle_gamma 110.08327000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 69.91905481
_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 0.20141295 0.78505379 0.68721622 1
C C1 1 0.77736184 0.93279308 0.09450868 1
C C2 1 0.97326102 0.33976944 0.58910094 1
C C3 1 0.28634132 0.95447712 0.17186579 1
C C4 1 0.25392655 -0.11977617 0.85445094 1
C C5 1 0.18889299 0.76915427 0.43019572 1
C C6 1 0.76214499 -0.10149265 0.93292005 1
C C7 1 0.33652833 0.06552546 0.34174273 1
C C8 1 0.33897390 0.06544056 0.59267642 1
C C9 1 0.96782991 0.33133469 0.41553311 1
| -154.105448 | 8 | 8 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.73643876
_cell_length_b 2.41133000
_cell_length_c 9.12071000
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.28370883
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C20
_cell_volume 139.84253806
_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 0.41635916 0.00000000 0.31278378 1.0
C C1 1 0.34248952 0.50000000 0.90549132 1.0
C C2 1 0.13900134 0.50000000 0.41089906 1.0
C C3 1 0.33164750 0.00000000 0.82813421 1.0
C C4 1 0.36877414 0.00000000 0.14554906 1.0
C C5 1 0.42430892 0.00000000 0.56980428 1.0
C C6 1 0.85963238 0.00000000 0.06707995 1.0
C C7 1 0.27612333 0.00000000 0.65825727 1.0
C C8 1 0.27616578 0.00000000 0.40732358 1.0
C C9 1 0.14321871 0.50000000 0.58446689 1.0
C C10 1 0.91635916 0.50000000 0.31278378 1.0
C C11 1 0.84248952 0.00000000 0.90549132 1.0
C C12 1 0.63900134 0.00000000 0.41089906 1.0
C C13 1 0.83164750 0.50000000 0.82813421 1.0
C C14 1 0.86877414 0.50000000 0.14554906 1.0
C C15 1 0.92430892 0.50000000 0.56980428 1.0
C C16 1 0.35963238 0.50000000 0.06707995 1.0
C C17 1 0.77612333 0.50000000 0.65825727 1.0
C C18 1 0.77616578 0.50000000 0.40732358 1.0
C C19 1 0.64321871 0.00000000 0.58446689 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 10 | [
[
0.20141295,
0.78505379,
0.68721622
],
[
0.77736184,
0.93279308,
0.09450868
],
[
0.97326102,
0.33976944,
0.58910094
],
[
0.28634132,
0.95447712,
0.17186579
],
[
0.25392655,
0.88022383,
0.85445094
],
[
0.18889299,
0.76915427,
0.43019572
],
[
0.76214499,
0.89850735,
0.93292005
],
[
0.33652833,
0.06552546,
0.34174273
],
[
0.3389739,
0.06544056,
0.59267642
],
[
0.96782991,
0.33133469,
0.41553311
]
] | [
[
2.411304623622033,
0,
0.011062594587364067
],
[
-1.226326485988924,
3.1791778399460124,
-1.1178723559325823
],
[
0,
0,
9.12071
]
] | [
true,
true,
true
] |
C-41273-2006-37 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47502000
_cell_length_b 4.92726000
_cell_length_c 5.94498000
_cell_angle_alpha 101.83419000
_cell_angle_beta 102.03253000
_cell_angle_gamma 120.18817000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 57.02340238
_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 -0.22540754 -0.06940211 0.61576549 1
C C1 1 0.71734068 0.57356579 0.21861950 1
C C2 1 0.30442034 0.19578136 0.14749554 1
C C3 1 0.04419064 0.23680067 0.54414823 1
C C4 1 0.90594583 0.92912215 0.88165680 1
C C5 1 1.00572773 0.71804118 0.50398233 1
C C6 1 -0.20117792 0.45106849 0.62463063 1
C C7 1 0.19075142 0.71350125 0.88143702 1
C C8 1 0.75963471 0.09509959 0.25905542 1
C C9 1 0.31056701 0.70715472 0.13790452 1
| -154.398425 | 44 | 44 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47502000
_cell_length_b 4.25901911
_cell_length_c 10.81919635
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C20
_cell_volume 114.04685263
_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 0.00000000 0.15882697 0.13327329 1.0
C C1 1 0.50000000 0.00036786 0.33184628 1.0
C C2 1 0.50000000 0.65882697 0.36672671 1.0
C C3 1 0.00000000 0.50036786 0.16815372 1.0
C C4 1 0.00000000 0.02440557 0.00000000 1.0
C C5 1 0.50000000 0.00216184 0.18916487 1.0
C C6 1 0.50000000 0.67486500 0.12884072 1.0
C C7 1 0.50000000 0.80889456 0.00000000 1.0
C C8 1 0.00000000 0.50216184 0.31083513 1.0
C C9 1 0.00000000 0.17486500 0.37115928 1.0
C C10 1 0.50000000 0.65882697 0.63327329 1.0
C C11 1 0.00000000 0.50036786 0.83184628 1.0
C C12 1 0.00000000 0.15882697 0.86672671 1.0
C C13 1 0.50000000 0.00036786 0.66815372 1.0
C C14 1 0.50000000 0.52440557 0.50000000 1.0
C C15 1 0.00000000 0.50216184 0.68916487 1.0
C C16 1 0.00000000 0.17486500 0.62884072 1.0
C C17 1 0.00000000 0.30889456 0.50000000 1.0
C C18 1 0.50000000 0.00216184 0.81083513 1.0
C C19 1 0.50000000 0.67486500 0.87115928 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 10 | [
[
0.77459246,
0.93059789,
0.61576549
],
[
0.71734068,
0.57356579,
0.2186195
],
[
0.30442034,
0.19578136,
0.14749554
],
[
0.04419064,
0.23680067,
0.54414823
],
[
0.90594583,
0.92912215,
0.8816568
],
[
0.005727730000000042,
0.71804118,
0.50398233
],
[
0.79882208,
0.45106849,
0.62463063
],
[
0.19075142,
0.71350125,
0.88143702
],
[
0.75963471,
0.09509959,
0.25905542
],
[
0.31056701,
0.70715472,
0.13790452
]
] | [
[
2.420642325739007,
0,
-0.5159600093426353
],
[
-2.7486731370731956,
3.9625258263220053,
-1.010483136357711
],
[
0,
0,
5.94498
]
] | [
true,
true,
true
] |
C-96678-2884-24 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48716000
_cell_length_b 4.49817000
_cell_length_c 7.71375000
_cell_angle_alpha 70.44142000
_cell_angle_beta 99.26744000
_cell_angle_gamma 106.04924000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C14
_cell_volume 77.92609641
_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 0.61145213 0.19946672 0.55788965 1
C C1 1 0.43531147 0.44525668 0.96080940 1
C C2 1 0.87446012 0.76224315 0.52148424 1
C C3 1 0.74008179 0.90868400 0.11139331 1
C C4 1 1.04849408 0.38193183 0.25223277 1
C C5 1 0.29942769 0.35278694 0.78356472 1
C C6 1 0.21942443 0.75749233 0.22109354 1
C C7 1 0.52621114 0.23085568 0.35646737 1
C C8 1 -0.21705217 0.44100126 0.66051059 1
C C9 1 0.35744153 0.85040937 0.39848126 1
C C10 1 0.91328359 0.29355970 1.07039574 1
C C11 1 1.04601571 0.00312018 0.62466526 1
C C12 1 0.60753966 0.82049548 0.93022324 1
C C13 1 0.13062202 -0.02803794 0.82608450 1
| -154.407084 | 12 | 12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.64570277
_cell_length_b 2.48716000
_cell_length_c 7.51690784
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.37619501
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C28
_cell_volume 155.85219547
_cell_formula_units_Z 28
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.28206725 0.00000000 0.96661220 1.0
C C1 1 0.10642211 0.00000000 0.36953195 1.0
C C2 1 0.04525277 0.50000000 0.93020679 1.0
C C3 1 0.91342773 0.50000000 0.52011586 1.0
C C4 1 0.22047137 0.50000000 0.66095532 1.0
C C5 1 0.97156490 0.00000000 0.19228727 1.0
C C6 1 0.39357789 0.50000000 0.63046805 1.0
C C7 1 0.19705059 0.00000000 0.76518992 1.0
C C8 1 0.95474723 0.50000000 0.06979321 1.0
C C9 1 0.02843510 0.00000000 0.80771273 1.0
C C10 1 0.08657227 0.50000000 0.47988414 1.0
C C11 1 0.21793275 0.50000000 0.03338780 1.0
C C12 1 0.27952863 0.00000000 0.33904468 1.0
C C13 1 0.30294941 0.50000000 0.23481008 1.0
C C14 1 0.78206725 0.50000000 0.96661220 1.0
C C15 1 0.60642211 0.50000000 0.36953195 1.0
C C16 1 0.54525277 0.00000000 0.93020679 1.0
C C17 1 0.41342773 0.00000000 0.52011586 1.0
C C18 1 0.72047137 0.00000000 0.66095532 1.0
C C19 1 0.47156490 0.50000000 0.19228727 1.0
C C20 1 0.89357789 0.00000000 0.63046805 1.0
C C21 1 0.69705059 0.50000000 0.76518992 1.0
C C22 1 0.45474723 0.00000000 0.06979321 1.0
C C23 1 0.52843510 0.50000000 0.80771273 1.0
C C24 1 0.58657227 0.00000000 0.47988414 1.0
C C25 1 0.71793275 0.00000000 0.03338780 1.0
C C26 1 0.77952863 0.50000000 0.33904468 1.0
C C27 1 0.80294941 0.00000000 0.23481008 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 14 | [
[
0.61145213,
0.19946672,
0.55788965
],
[
0.43531147,
0.44525668,
0.9608094
],
[
0.87446012,
0.76224315,
0.52148424
],
[
0.74008179,
0.908684,
0.11139331
],
[
0.048494079999999995,
0.38193183,
0.25223277
],
[
0.29942769,
0.35278694,
0.78356472
],
[
0.21942443,
0.75749233,
0.22109354
],
[
0.52621114,
0.23085568,
0.35646737
],
[
0.78294783,
0.44100126,
0.66051059
],
[
0.35744153,
0.85040937,
0.39848126
],
[
0.91328359,
0.2935597,
0.07039573999999993
],
[
0.04601571000000004,
0.00312018,
0.62466526
],
[
0.60753966,
0.82049548,
0.93022324
],
[
0.13062202,
0.97196206,
0.8260845
]
] | [
[
2.454696078333398,
0,
-0.4005396717113468
],
[
-1.014311318893904,
4.115471829491357,
1.5058544145855441
],
[
0,
0,
7.71375
]
] | [
true,
true,
true
] |
C-76014-6220-44 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43186000
_cell_length_b 3.20326000
_cell_length_c 8.11152000
_cell_angle_alpha 89.58748000
_cell_angle_beta 81.18915000
_cell_angle_gamma 68.42362000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 57.98363991
_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 0.59629233 0.75796521 0.32215996 1
C C1 1 -0.06749462 0.42002046 0.98895614 1
C C2 1 1.09642562 0.25765066 0.82226517 1
C C3 1 0.43146251 0.92219736 0.48871285 1
C C4 1 0.68165412 1.17169159 0.73881050 1
C C5 1 0.34713256 0.50641547 0.07234658 1
C C6 1 0.84574656 0.00920950 0.57206872 1
C C7 1 0.18218923 0.67052345 0.23886697 1
| -154.457581 | 12 | 12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20039871
_cell_length_b 2.43186000
_cell_length_c 3.08008902
_cell_angle_alpha 90.00000000
_cell_angle_beta 112.84594758
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C4
_cell_volume 28.99427429
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.66553648 0.00000000 0.99833575 1.0
C C1 1 0.33446352 0.00000000 0.00166425 1.0
C C2 1 0.16553648 0.50000000 0.99833575 1.0
C C3 1 0.83446352 0.50000000 0.00166425 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6
] | 8 | [
[
0.59629233,
0.75796521,
0.32215996
],
[
0.93250538,
0.42002046,
0.98895614
],
[
0.09642561999999999,
0.25765066,
0.82226517
],
[
0.43146251,
0.92219736,
0.48871285
],
[
0.68165412,
0.17169159,
0.7388105
],
[
0.34713256,
0.50641547,
0.07234658
],
[
0.84574656,
0.0092095,
0.57206872
],
[
0.18218923,
0.67052345,
0.23886697
]
] | [
[
2.4031625760349575,
0,
0.37249522513050665
],
[
1.188462747392793,
2.97454181949059,
0.023062735336165336
],
[
0,
0,
8.11152
]
] | [
true,
true,
true
] |
C-28230-7089-18 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47408000
_cell_length_b 5.46105000
_cell_length_c 4.90670000
_cell_angle_alpha 90.01317000
_cell_angle_beta 120.29567000
_cell_angle_gamma 89.99990000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 57.24115197
_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 0.31625301 0.86412326 0.44344306 1
C C1 1 0.65599976 0.94780512 0.78311449 1
C C2 1 0.65642526 0.25444420 0.78357530 1
C C3 1 0.65941870 0.23604105 0.28666721 1
C C4 1 -0.34099143 0.96867956 0.28629758 1
C C5 1 0.46017900 0.60213064 0.08674775 1
C C6 1 1.32810886 0.86190971 0.95511829 1
C C7 1 0.32830818 0.34187993 0.95534847 1
C C8 1 0.31698381 0.34027361 0.44415174 1
C C9 1 0.18145074 0.60228112 0.30805051 1
| -154.357479 | 25 | 25 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47408000
_cell_length_b 4.23661018
_cell_length_c 5.46105000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 57.24115615
_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 0.00000000 0.44344306 0.26192483 1.0
C C1 1 0.00000000 0.78311449 0.34560669 1.0
C C2 1 0.00000000 0.78311449 0.65439331 1.0
C C3 1 0.50000000 0.28666721 0.63384262 1.0
C C4 1 0.50000000 0.28666721 0.36615738 1.0
C C5 1 0.50000000 0.08674775 0.00000000 1.0
C C6 1 0.50000000 0.95511829 0.25971128 1.0
C C7 1 0.50000000 0.95511829 0.74028872 1.0
C C8 1 0.00000000 0.44344306 0.73807517 1.0
C C9 1 0.00000000 0.30805051 0.00000000 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 10 | [
[
0.31625301,
0.86412326,
0.44344306
],
[
0.65599976,
0.94780512,
0.78311449
],
[
0.65642526,
0.2544442,
0.7835753
],
[
0.6594187,
0.23604105,
0.28666721
],
[
0.65900857,
0.96867956,
0.28629758
],
[
0.460179,
0.60213064,
0.08674775
],
[
0.32810885999999995,
0.86190971,
0.95511829
],
[
0.32830818,
0.34187993,
0.95534847
],
[
0.31698381,
0.34027361,
0.44415174
],
[
0.18145074,
0.60228112,
0.30805051
]
] | [
[
2.1362039908116457,
0,
-1.2480802682681904
],
[
-0.0007223580604349858,
5.46104980795639,
-0.001255276190984203
],
[
0,
0,
4.9067
]
] | [
true,
true,
true
] |
C-92148-9593-17 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.17534000
_cell_length_b 4.83259000
_cell_length_c 3.61438000
_cell_angle_alpha 68.05140000
_cell_angle_beta 76.97836000
_cell_angle_gamma 62.47615000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 45.52734430
_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 0.50135834 0.30515953 0.43587030 1
C C1 1 0.50183092 0.30396968 0.81757660 1
C C2 1 0.51403654 -0.00936106 0.47157601 1
C C3 1 0.51130434 0.80169102 0.87481434 1
C C4 1 0.51366273 -0.00783726 0.08948301 1
C C5 1 0.50364453 0.49441459 0.03258483 1
| -154.153476 | 2 | 2 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.17534000
_cell_length_b 3.61438000
_cell_length_c 4.38796164
_cell_angle_alpha 104.39451932
_cell_angle_beta 102.39817851
_cell_angle_gamma 103.02164000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 45.52734430
_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 0.65092120 0.51785286 0.15726029 1.0
C C1 1 0.65020393 0.13614656 0.15607045 1.0
C C2 1 0.34907880 0.48214714 0.84273971 1.0
C C3 1 0.15739868 0.07890882 0.65379179 1.0
C C4 1 0.34979607 0.86385344 0.84392955 1.0
C C5 1 0.84260132 0.92109118 0.34620821 1.0
| [
6,
6,
6,
6,
6,
6
] | 6 | [
[
0.50135834,
0.30515953,
0.4358703
],
[
0.50183092,
0.30396968,
0.8175766
],
[
0.51403654,
0.99063894,
0.47157601
],
[
0.51130434,
0.80169102,
0.87481434
],
[
0.51366273,
0.99216274,
0.08948301
],
[
0.50364453,
0.49441459,
0.03258483
]
] | [
[
3.0936862388952537,
0,
0.7154645839383932
],
[
1.874433118053543,
4.071573151158044,
1.8062997173262865
],
[
0,
0,
3.61438
]
] | [
true,
true,
true
] |
C-142827-3466-55 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46793000
_cell_length_b 6.71207000
_cell_length_c 7.96850000
_cell_angle_alpha 72.54114000
_cell_angle_beta 86.08995000
_cell_angle_gamma 87.83492000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C22
_cell_volume 125.60287715
_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 0.40843711 0.54039268 0.49450765 1
C C1 1 0.37303760 0.26796204 0.84235431 1
C C2 1 0.42509123 0.40880643 0.08752911 1
C C3 1 -0.13193767 0.92799010 0.89857470 1
C C4 1 1.04533903 0.00430340 0.36166693 1
C C5 1 0.91889654 0.55347760 0.04427366 1
C C6 1 0.48845822 0.92719913 0.48502510 1
C C7 1 -0.10945406 0.66261390 0.19263710 1
C C8 1 0.39712421 0.57230268 0.29988036 1
C C9 1 0.81820871 0.89695296 0.10605767 1
C C10 1 -0.10540442 0.71388744 0.87762236 1
C C11 1 0.35803512 0.22355742 1.03511714 1
C C12 1 0.26701378 1.00443001 0.15784278 1
C C13 1 0.42048642 0.70424307 0.59530001 1
C C14 1 0.43310721 1.08097355 0.61072552 1
C C15 1 0.90787956 0.41276628 0.56904731 1
C C16 1 0.38347327 0.04717313 0.81023522 1
C C17 1 0.95322222 0.23216429 0.35374025 1
C C18 1 0.43981270 0.35040110 0.27993344 1
C C19 1 0.88123866 0.39629148 0.75929029 1
C C20 1 0.89462101 0.64289288 0.71892094 1
C C21 1 0.93144856 0.20693876 0.54267745 1
| -154.197099 | 1 | 1 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46793000
_cell_length_b 6.71207000
_cell_length_c 7.96850000
_cell_angle_alpha 72.54114000
_cell_angle_beta 86.08995000
_cell_angle_gamma 87.83492000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C22
_cell_volume 125.60287715
_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 0.40843711 0.54039268 0.49450765 1.0
C C1 1 0.37303760 0.26796204 0.84235431 1.0
C C2 1 0.42509123 0.40880643 0.08752911 1.0
C C3 1 0.86806233 0.92799010 0.89857470 1.0
C C4 1 0.04533903 0.00430340 0.36166693 1.0
C C5 1 0.91889654 0.55347760 0.04427366 1.0
C C6 1 0.48845822 0.92719913 0.48502510 1.0
C C7 1 0.89054594 0.66261390 0.19263710 1.0
C C8 1 0.39712421 0.57230268 0.29988036 1.0
C C9 1 0.81820871 0.89695296 0.10605767 1.0
C C10 1 0.89459558 0.71388744 0.87762236 1.0
C C11 1 0.35803512 0.22355742 0.03511714 1.0
C C12 1 0.26701378 0.00443001 0.15784278 1.0
C C13 1 0.42048642 0.70424307 0.59530001 1.0
C C14 1 0.43310721 0.08097355 0.61072552 1.0
C C15 1 0.90787956 0.41276628 0.56904731 1.0
C C16 1 0.38347327 0.04717313 0.81023522 1.0
C C17 1 0.95322222 0.23216429 0.35374025 1.0
C C18 1 0.43981270 0.35040110 0.27993344 1.0
C C19 1 0.88123866 0.39629148 0.75929029 1.0
C C20 1 0.89462101 0.64289288 0.71892094 1.0
C C21 1 0.93144856 0.20693876 0.54267745 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 22 | [
[
0.40843711,
0.54039268,
0.49450765
],
[
0.3730376,
0.26796204,
0.84235431
],
[
0.42509123,
0.40880643,
0.08752911
],
[
0.86806233,
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],
[
0.04533903000000006,
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],
[
0.91889654,
0.5534776,
0.04427366
],
[
0.48845822,
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0.4850251
],
[
0.89054594,
0.6626139,
0.1926371
],
[
0.39712421,
0.57230268,
0.29988036
],
[
0.81820871,
0.89695296,
0.10605767
],
[
0.8945955800000001,
0.71388744,
0.87762236
],
[
0.35803512,
0.22355742,
0.0351171400000001
],
[
0.26701378,
0.004430010000000095,
0.15784278
],
[
0.42048642,
0.70424307,
0.59530001
],
[
0.43310721,
0.08097354999999995,
0.61072552
],
[
0.90787956,
0.41276628,
0.56904731
],
[
0.38347327,
0.04717313,
0.81023522
],
[
0.95322222,
0.23216429,
0.35374025
],
[
0.4398127,
0.3504011,
0.27993344
],
[
0.88123866,
0.39629148,
0.75929029
],
[
0.89462101,
0.64289288,
0.71892094
],
[
0.93144856,
0.20693876,
0.54267745
]
] | [
[
2.462185481337341,
0,
0.16828885997476653
],
[
0.11652608907208434,
6.401802101511875,
2.0137614577063756
],
[
0,
0,
7.9685
]
] | [
true,
true,
true
] |
C-9622-7780-31 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.53244000
_cell_length_b 3.76534000
_cell_length_c 6.28847000
_cell_angle_alpha 126.64758000
_cell_angle_beta 90.51065000
_cell_angle_gamma 89.76377000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 48.10822864
_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 0.63613226 0.13574685 0.68602083 1
C C1 1 0.64293445 0.86784250 0.22392046 1
C C2 1 0.14198644 0.21315808 1.06453842 1
C C3 1 0.64017483 0.62959867 0.50123583 1
C C4 1 0.64385627 0.47916697 0.22415874 1
C C5 1 0.63867700 0.27241870 0.50059761 1
C C6 1 0.14070366 0.81437237 1.06402893 1
C C7 1 0.13895739 0.30572794 0.85564679 1
| -154.112786 | 25 | 25 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.53244000
_cell_length_b 3.76534000
_cell_length_c 5.04539212
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 48.11032464
_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 0.50000000 0.00000000 0.68602083 1.0
C C1 1 0.50000000 0.19419602 0.22392046 1.0
C C2 1 0.00000000 0.69889364 0.06453842 1.0
C C3 1 0.50000000 0.67863682 0.50123583 1.0
C C4 1 0.50000000 0.80580398 0.22392046 1.0
C C5 1 0.50000000 0.32136318 0.50123583 1.0
C C6 1 0.00000000 0.30110636 0.06453842 1.0
C C7 1 0.00000000 0.00000000 0.85564679 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6
] | 8 | [
[
0.63613226,
0.13574685,
0.68602083
],
[
0.64293445,
0.8678425,
0.22392046
],
[
0.14198644,
0.21315808,
0.0645384200000001
],
[
0.64017483,
0.62959867,
0.50123583
],
[
0.64385627,
0.47916697,
0.22415874
],
[
0.638677,
0.2724187,
0.50059761
],
[
0.14070366,
0.81437237,
0.0640289300000001
],
[
0.13895739,
0.30572794,
0.85564679
]
] | [
[
2.5323394209100343,
0,
-0.02257013303086216
],
[
-0.004506381060397732,
3.0210120476445863,
-2.2474988801145157
],
[
0,
0,
6.28847
]
] | [
true,
true,
true
] |
C-148258-4740-14 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20838000
_cell_length_b 3.95644000
_cell_length_c 4.76457000
_cell_angle_alpha 85.40325000
_cell_angle_beta 128.22638000
_cell_angle_gamma 108.75771000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 58.25235073
_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 0.04857872 0.70000319 0.34903572 1
C C1 1 0.88258606 0.19866304 0.85028996 1
C C2 1 0.79847564 -0.05006219 0.59904905 1
C C3 1 0.13251546 -0.05139434 0.60026717 1
C C4 1 0.38261671 0.69864461 0.35022471 1
C C5 1 0.29857409 0.45001614 1.09895642 1
C C6 1 0.54845394 0.19996655 0.84895405 1
C C7 1 0.63268108 0.44869870 0.10024342 1
| -154.469975 | 166 | 166 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42941071
_cell_length_b 2.42941071
_cell_length_c 8.56432580
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.77495354
_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 0.00000000 0.00000000 0.16644607 1.0
C C1 1 0.66666667 0.33333333 0.16688726 1.0
C C2 1 0.66666667 0.33333333 0.49977940 1.0
C C3 1 0.33333333 0.66666667 0.50022060 1.0
C C4 1 0.33333333 0.66666667 0.83311274 1.0
C C5 1 0.00000000 0.00000000 0.83355393 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6
] | 8 | [
[
0.04857872,
0.70000319,
0.34903572
],
[
0.88258606,
0.19866304,
0.85028996
],
[
0.79847564,
0.94993781,
0.59904905
],
[
0.13251546,
0.94860566,
0.60026717
],
[
0.38261671,
0.69864461,
0.35022471
],
[
0.29857409,
0.45001614,
0.09895641999999993
],
[
0.54845394,
0.19996655,
0.84895405
],
[
0.63268108,
0.4486987,
0.10024342
]
] | [
[
3.3059858452762723,
0,
-2.6040199337241896
],
[
-1.3697805468139561,
3.69818603254717,
0.31707853261153596
],
[
0,
0,
4.76457
]
] | [
true,
true,
true
] |
C-130512-5016-27 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43768000
_cell_length_b 4.23789000
_cell_length_c 8.14593000
_cell_angle_alpha 127.16340000
_cell_angle_beta 98.64663000
_cell_angle_gamma 89.90405000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 65.87449917
_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 0.91029202 0.42446651 0.47227225 1
C C1 1 1.25126913 0.53549113 1.15016365 1
C C2 1 0.75979233 0.70689259 0.16189001 1
C C3 1 0.56906501 0.70127317 0.79756551 1
C C4 1 0.78802878 1.11884391 0.22628873 1
C C5 1 0.23973907 0.16399562 0.13186704 1
C C6 1 0.45774309 0.37909398 0.56655383 1
C C7 1 0.12259488 -0.15789104 0.90079890 1
C C8 1 0.45346235 0.00801108 0.54867703 1
C C9 1 0.94559495 0.83702976 0.53734794 1
| -154.275143 | 12 | 12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.82578132
_cell_length_b 2.43768000
_cell_length_c 4.23789000
_cell_angle_alpha 90.00000000
_cell_angle_beta 96.09537521
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C20
_cell_volume 131.74919256
_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 0.93813986 0.50000000 0.47018046 1.0
C C1 1 0.09919416 0.00000000 0.03704724 1.0
C C2 1 0.09333098 0.50000000 0.87737214 1.0
C C3 1 0.77549323 0.00000000 0.51866706 1.0
C C4 1 0.06186014 0.50000000 0.52981954 1.0
C C5 1 0.10834246 0.00000000 0.39024614 1.0
C C6 1 0.89165754 0.00000000 0.60975386 1.0
C C7 1 0.72450677 0.50000000 0.48133294 1.0
C C8 1 0.90080584 0.00000000 0.96295276 1.0
C C9 1 0.90666902 0.50000000 0.12262786 1.0
C C10 1 0.43813986 0.00000000 0.47018046 1.0
C C11 1 0.59919416 0.50000000 0.03704724 1.0
C C12 1 0.59333098 0.00000000 0.87737214 1.0
C C13 1 0.27549323 0.50000000 0.51866706 1.0
C C14 1 0.56186014 0.00000000 0.52981954 1.0
C C15 1 0.60834246 0.50000000 0.39024614 1.0
C C16 1 0.39165754 0.50000000 0.60975386 1.0
C C17 1 0.22450677 0.00000000 0.48133294 1.0
C C18 1 0.40080584 0.50000000 0.96295276 1.0
C C19 1 0.40666902 0.00000000 0.12262786 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 10 | [
[
0.91029202,
0.42446651,
0.47227225
],
[
0.25126913000000006,
0.53549113,
0.1501636500000001
],
[
0.75979233,
0.70689259,
0.16189001
],
[
0.56906501,
0.70127317,
0.79756551
],
[
0.78802878,
0.11884391000000005,
0.22628873
],
[
0.23973907,
0.16399562,
0.13186704
],
[
0.45774309,
0.37909398,
0.56655383
],
[
0.12259488,
0.84210896,
0.9007989
],
[
0.45346235,
0.00801108,
0.54867703
],
[
0.94559495,
0.83702976,
0.53734794
]
] | [
[
2.4099741938025883,
0,
-0.3664807874985592
],
[
-0.3821267208842895,
3.355554218818566,
-2.5600677150917592
],
[
0,
0,
8.14593
]
] | [
true,
true,
true
] |
C-152607-7999-45 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42631000
_cell_length_b 4.17526000
_cell_length_c 8.50673000
_cell_angle_alpha 86.99663000
_cell_angle_beta 124.61030000
_cell_angle_gamma 89.83858000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 70.77372252
_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 0.67539306 0.76057012 0.95782342 1
C C1 1 0.71431542 0.40290768 0.47789339 1
C C2 1 0.77432024 0.77036703 0.25790874 1
C C3 1 0.32853064 0.25745850 0.53488936 1
C C4 1 0.60848483 -0.00580743 0.67354324 1
C C5 1 0.36509849 0.89681719 0.05328441 1
C C6 1 0.26739257 0.88539828 0.75297754 1
C C7 1 0.29181704 0.24991779 0.01686938 1
C C8 1 0.43413919 0.66377437 0.33790209 1
C C9 1 0.74742702 0.40774657 0.99432592 1
| -154.272417 | 11 | 11 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17526000
_cell_length_b 2.42631000
_cell_length_c 7.00136145
_cell_angle_alpha 90.00000000
_cell_angle_beta 93.76203828
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 70.77428118
_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 0.93187646 0.25000000 0.04773050 1.0
C C1 1 0.57421402 0.25000000 0.52766052 1.0
C C2 1 0.94167337 0.75000000 0.74764517 1.0
C C3 1 0.42578598 0.75000000 0.47233948 1.0
C C4 1 0.16549892 0.75000000 0.33201068 1.0
C C5 1 0.06812354 0.75000000 0.95226950 1.0
C C6 1 0.05832663 0.25000000 0.25235483 1.0
C C7 1 0.42122414 0.75000000 0.98868453 1.0
C C8 1 0.83450108 0.25000000 0.66798932 1.0
C C9 1 0.57877586 0.25000000 0.01131547 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 10 | [
[
0.67539306,
0.76057012,
0.95782342
],
[
0.71431542,
0.40290768,
0.47789339
],
[
0.77432024,
0.77036703,
0.25790874
],
[
0.32853064,
0.2574585,
0.53488936
],
[
0.60848483,
0.99419257,
0.67354324
],
[
0.36509849,
0.89681719,
0.05328441
],
[
0.26739257,
0.88539828,
0.75297754
],
[
0.29181704,
0.24991779,
0.01686938
],
[
0.43413919,
0.66377437,
0.33790209
],
[
0.74742702,
0.40774657,
0.99432592
]
] | [
[
1.9969362907601371,
0,
-1.3781239663924088
],
[
0.16526369783544909,
4.1662486001869965,
0.21876146648265138
],
[
0,
0,
8.50673
]
] | [
true,
true,
true
] |
C-149237-396-17 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.49822000
_cell_length_b 5.14250000
_cell_length_c 10.60600000
_cell_angle_alpha 80.38817000
_cell_angle_beta 93.65338000
_cell_angle_gamma 59.83695000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C20
_cell_volume 114.39846729
_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 -0.06850404 0.86051659 0.34538648 1
C C1 1 1.19513605 1.04175552 0.13512521 1
C C2 1 0.39486726 0.30088018 0.95678133 1
C C3 1 0.02445967 0.71586753 0.75636307 1
C C4 1 0.36014109 0.94748407 0.41391387 1
C C5 1 0.82638209 0.17191266 0.76465515 1
C C6 1 -0.00758442 0.37727114 0.55201230 1
C C7 1 0.35794512 0.84005445 0.04397540 1
C C8 1 0.38872271 0.43041532 0.82076101 1
C C9 1 0.71989918 -0.05617609 0.96246833 1
C C10 1 0.59473349 0.74902047 0.55170631 1
C C11 1 0.69531715 0.53071794 0.12307688 1
C C12 1 0.30206754 0.49203853 0.34225427 1
C C13 1 0.00977500 0.84497568 0.61779679 1
C C14 1 0.69043848 1.21009811 0.61835313 1
C C15 1 -0.12148702 0.33039962 0.03266243 1
C C16 1 0.98975615 0.32916523 0.41239553 1
C C17 1 0.69203662 0.06535507 0.21179922 1
C C18 1 0.32175288 0.42994695 0.20626121 1
C C19 1 0.60113900 -0.03389016 0.81731068 1
| -154.190153 | 1 | 1 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.49822000
_cell_length_b 4.44702618
_cell_length_c 10.52011417
_cell_angle_alpha 78.93244036
_cell_angle_beta 85.84894692
_cell_angle_gamma 88.89585400
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C20
_cell_volume 114.39846729
_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 0.20798745 0.79409693 0.34538648 1.0
C C1 1 0.76310843 0.82311927 0.13512521 1.0
C C2 1 0.30425256 0.74233849 0.95678133 1.0
C C3 1 0.25967280 0.52776940 0.75636307 1.0
C C4 1 0.69237484 0.63860206 0.41391387 1.0
C C5 1 0.00170525 0.06343219 0.76465515 1.0
C C6 1 0.63031328 0.07071656 0.55201230 1.0
C C7 1 0.80200043 0.11597015 0.04397540 1.0
C C8 1 0.18086197 0.74882367 0.82076101 1.0
C C9 1 0.33627691 0.09370776 0.96246833 1.0
C C10 1 0.65624604 0.69927322 0.55170631 1.0
C C11 1 0.77396491 0.34620518 0.12307688 1.0
C C12 1 0.20589393 0.16570720 0.34225427 1.0
C C13 1 0.14524932 0.53722753 0.61779679 1.0
C C14 1 0.09946341 0.17154876 0.61835313 1.0
C C15 1 0.79108740 0.63693795 0.03266243 1.0
C C16 1 0.68107862 0.25843924 0.41239553 1.0
C C17 1 0.24260831 0.72284571 0.21179922 1.0
C C18 1 0.24830017 0.36379184 0.20626121 1.0
C C19 1 0.43275116 0.21657948 0.81731068 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 20 | [
[
0.93149596,
0.86051659,
0.34538648
],
[
0.1951360499999999,
0.041755519999999935,
0.13512521
],
[
0.39486726,
0.30088018,
0.95678133
],
[
0.02445967,
0.71586753,
0.75636307
],
[
0.36014109,
0.94748407,
0.41391387
],
[
0.82638209,
0.17191266,
0.76465515
],
[
0.99241558,
0.37727114,
0.5520123
],
[
0.35794512,
0.84005445,
0.0439754
],
[
0.38872271,
0.43041532,
0.82076101
],
[
0.71989918,
0.94382391,
0.96246833
],
[
0.59473349,
0.74902047,
0.55170631
],
[
0.69531715,
0.53071794,
0.12307688
],
[
0.30206754,
0.49203853,
0.34225427
],
[
0.009775,
0.84497568,
0.61779679
],
[
0.69043848,
0.2100981099999999,
0.61835313
],
[
0.87851298,
0.33039962,
0.03266243
],
[
0.98975615,
0.32916523,
0.41239553
],
[
0.69203662,
0.06535507,
0.21179922
],
[
0.32175288,
0.42994695,
0.20626121
],
[
0.601139,
0.96610984,
0.81731068
]
] | [
[
2.493143107546321,
0,
-0.1591873540651753
],
[
2.644000184128375,
4.326347254115731,
0.8586551770847233
],
[
0,
0,
10.606
]
] | [
true,
true,
true
] |
C-113072-9570-57 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48378000
_cell_length_b 3.82449000
_cell_length_c 6.93053000
_cell_angle_alpha 123.48920000
_cell_angle_beta 100.24602000
_cell_angle_gamma 108.97441000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 46.28843733
_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 0.87327015 0.89817564 0.21579138 1
C C1 1 0.15543879 0.56911389 0.10945693 1
C C2 1 0.91442162 0.36425231 0.83014995 1
C C3 1 0.20302806 0.10517609 0.66514544 1
C C4 1 0.17376983 0.82571764 0.88811284 1
C C5 1 -0.06739181 0.62080564 0.60880657 1
C C6 1 0.88494802 0.08468659 0.05310209 1
C C7 1 0.21464245 0.29170698 0.50248919 1
| -154.220245 | 12 | 12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.23336491
_cell_length_b 2.48378000
_cell_length_c 5.22267803
_cell_angle_alpha 90.00000000
_cell_angle_beta 99.37816909
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 92.57697218
_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 0.47392048 0.00000000 0.35665109 1.0
C C1 1 0.36255683 0.50000000 0.25031664 1.0
C C2 1 0.39977953 0.50000000 0.97100966 1.0
C C3 1 0.35274368 0.00000000 0.80600515 1.0
C C4 1 0.60022047 0.50000000 0.02899034 1.0
C C5 1 0.13744317 0.00000000 0.74968336 1.0
C C6 1 0.14725632 0.50000000 0.19399485 1.0
C C7 1 0.52607952 0.00000000 0.64334891 1.0
C C8 1 0.97392048 0.50000000 0.35665109 1.0
C C9 1 0.86255683 0.00000000 0.25031664 1.0
C C10 1 0.89977953 0.00000000 0.97100966 1.0
C C11 1 0.85274368 0.50000000 0.80600515 1.0
C C12 1 0.10022047 0.00000000 0.02899034 1.0
C C13 1 0.63744317 0.50000000 0.74968336 1.0
C C14 1 0.64725632 0.00000000 0.19399485 1.0
C C15 1 0.02607952 0.50000000 0.64334891 1.0
| [
6,
6,
6,
6,
6,
6,
6,
6
] | 8 | [
[
0.87327015,
0.89817564,
0.21579138
],
[
0.15543879,
0.56911389,
0.10945693
],
[
0.91442162,
0.36425231,
0.83014995
],
[
0.20302806,
0.10517609,
0.66514544
],
[
0.17376983,
0.82571764,
0.88811284
],
[
0.9326081900000001,
0.62080564,
0.60880657
],
[
0.88494802,
0.08468659,
0.05310209
],
[
0.21464245,
0.29170698,
0.50248919
]
] | [
[
2.4441712993351694,
0,
-0.44180283827317074
],
[
-1.6451173476380438,
2.73258972926151,
-2.1102762956861536
],
[
0,
0,
6.93053
]
] | [
true,
true,
true
] |
C-184084-4554-7 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47295000
_cell_length_b 3.23836000
_cell_length_c 6.00570000
_cell_angle_alpha 59.34553000
_cell_angle_beta 78.05282000
_cell_angle_gamma 67.46719000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 38.21188203
_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 0.71164875 0.59608012 0.89218999 1
C C1 1 0.38623781 0.87674752 0.26321807 1
C C2 1 0.69962790 0.87976992 0.63651965 1
C C3 1 1.02562085 0.59732460 0.26533259 1
C C4 1 0.21196003 0.44160183 1.04543582 1
C C5 1 0.19984366 0.03299710 0.48341967 1
| -154.24407 | 12 | 12 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98229554
_cell_length_b 2.47295000
_cell_length_c 5.16945673
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.12632385
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 76.42386002
_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 0.00799931 0.00000000 0.37216483 1.0
C C1 1 0.18215157 0.50000000 0.00113675 1.0
C C2 1 0.99200069 0.00000000 0.62783517 1.0
C C3 1 0.81784843 0.50000000 0.99886325 1.0
C C4 1 0.00861554 0.50000000 0.21891900 1.0
C C5 1 0.99138446 0.50000000 0.78108100 1.0
C C6 1 0.50799931 0.50000000 0.37216483 1.0
C C7 1 0.68215157 0.00000000 0.00113675 1.0
C C8 1 0.49200069 0.50000000 0.62783517 1.0
C C9 1 0.31784843 0.00000000 0.99886325 1.0
C C10 1 0.50861554 0.00000000 0.21891900 1.0
C C11 1 0.49138446 0.00000000 0.78108100 1.0
| [
6,
6,
6,
6,
6,
6
] | 6 | [
[
0.71164875,
0.59608012,
0.89218999
],
[
0.38623781,
0.87674752,
0.26321807
],
[
0.6996279,
0.87976992,
0.63651965
],
[
0.025620849999999917,
0.5973246,
0.26533259
],
[
0.21196003,
0.44160183,
0.045435820000000016
],
[
0.19984366,
0.0329971,
0.48341967
]
] | [
[
2.4193830721973333,
0,
0.511925045748881
],
[
0.9190926233115627,
2.6298450233329773,
1.6511085344776824
],
[
0,
0,
6.0057
]
] | [
true,
true,
true
] |
C-189703-1540-16 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.51661000
_cell_length_b 3.51759000
_cell_length_c 3.31776000
_cell_angle_alpha 89.99868000
_cell_angle_beta 90.00206000
_cell_angle_gamma 119.99996000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.54227297
_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 0.60612216 0.31609935 0.34275243 1
C C1 1 0.14257218 0.08450695 0.51001898 1
C C2 1 0.14231649 0.38907434 0.84277987 1
C C3 1 0.60601794 0.62111902 1.00990484 1
C C4 1 -0.16176643 0.08476223 0.17524751 1
C C5 1 0.91070906 0.62093741 0.67531568 1
| -154.40992 | 178 | 178 | # generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.51710000
_cell_length_b 3.51710000
_cell_length_c 3.31776000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.54225936
_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 0.23177499 0.46354998 0.25000000 1.0
C C1 1 0.76822501 0.23177499 0.41666667 1.0
C C2 1 0.76822501 0.53645002 0.75000000 1.0
C C3 1 0.23177499 0.76822501 0.91666667 1.0
C C4 1 0.46354998 0.23177499 0.08333333 1.0
C C5 1 0.53645002 0.76822501 0.58333333 1.0
| [
6,
6,
6,
6,
6,
6
] | 6 | [
[
0.60612216,
0.31609935,
0.34275243
],
[
0.14257218,
0.08450695,
0.51001898
],
[
0.14231649,
0.38907434,
0.84277987
],
[
0.60601794,
0.62111902,
0.009904839999999915
],
[
0.83823357,
0.08476223,
0.17524751
],
[
0.91070906,
0.62093741,
0.67531568
]
] | [
[
3.516609997727084,
0,
-0.00012643543137035954
],
[
-1.7587928714885013,
3.0463235279158782,
0.00008103945594374156
],
[
0,
0,
3.31776
]
] | [
true,
true,
true
] |
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