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
listlengths 6
24
| natoms
int64 6
24
| positions
listlengths 6
24
| cell
listlengths 3
3
| pbc
listlengths 3
3
|
|---|---|---|---|---|---|---|---|---|---|---|
C-102885-9341-29
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.09470000
_cell_length_b 4.57296000
_cell_length_c 4.85022000
_cell_angle_alpha 104.65918000
_cell_angle_beta 114.10269000
_cell_angle_gamma 104.21706000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 55.68338934
_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 0.62356914 0.26853708 0.49885378 1
C C1 1 0.29341703 -0.06565447 0.33306742 1
C C2 1 0.79202708 0.43443072 0.33273371 1
C C3 1 0.79202708 0.43443072 0.83273371 1
C C4 1 0.29341703 0.93434553 0.83306742 1
C C5 1 0.12152840 0.76871247 0.49855899 1
C C6 1 0.12152840 0.76871247 0.99855899 1
C C7 1 0.62356914 0.26853708 0.99885378 1
| -154.404641 | 166 | 166 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42645979
_cell_length_b 2.42645979
_cell_length_c 8.19377393
_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 41.77926623
_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 0.83423665 1.0
C C1 1 0.33333333 0.66666667 0.83243002 1.0
C C2 1 0.66666667 0.33333333 0.16756998 1.0
C C3 1 0.00000000 0.00000000 0.16576335 1.0
C C4 1 0.33333333 0.66666667 0.50090332 1.0
C C5 1 0.66666667 0.33333333 0.49909668 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6
] | 8 |
[
[
0.62356914,
0.26853708,
0.49885378
],
[
0.29341703,
0.93434553,
0.33306742
],
[
0.79202708,
0.43443072,
0.33273371
],
[
0.79202708,
0.43443072,
0.83273371
],
[
0.29341703,
0.93434553,
0.83306742
],
[
0.1215284,
0.76871247,
0.49855899
],
[
0.1215284,
0.76871247,
0.99855899
],
[
0.62356914,
0.26853708,
0.99885378
]
] |
[
[
2.824888597132426,
0,
-1.2637929038379652
],
[
-1.7481092561961267,
4.064086083629811,
-1.1572733017087742
],
[
0,
0,
4.85022
]
] |
[
true,
true,
true
] |
C-134177-945-54
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21702000
_cell_length_b 5.29089000
_cell_length_c 4.97835000
_cell_angle_alpha 75.77364000
_cell_angle_beta 89.98815000
_cell_angle_gamma 66.49557000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 98.13656853
_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 0.50126215 0.84346681 -0.00193128 1
C C1 1 0.36122172 0.16708254 0.39375572 1
C C2 1 0.07197939 0.69625759 0.28238438 1
C C3 1 0.71485607 0.41651202 0.44798825 1
C C4 1 -0.13645714 0.84347431 0.99805949 1
C C5 1 -0.02290658 -0.10489097 0.47527402 1
C C6 1 0.59093434 0.39382172 0.75303172 1
C C7 1 0.33650034 -0.10480252 0.47516449 1
C C8 1 1.07716747 0.41662265 0.44806254 1
C C9 1 0.22384758 0.39377398 0.75312064 1
C C10 1 0.87449429 0.13707150 0.92974988 1
C C11 1 0.19662415 0.13713278 0.92984029 1
C C12 1 0.43328871 0.70742831 0.78135250 1
C C13 1 0.06780541 0.70740090 0.78141553 1
C C14 1 0.68043810 0.16689922 0.39385043 1
C C15 1 0.44012660 0.69619396 0.28231341 1
| -154.107491 | 8 | 8 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.70380221
_cell_length_b 4.21702000
_cell_length_c 4.97835000
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.53926509
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C32
_cell_volume 196.27314925
_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 0.81759375 0.68114410 0.00193128 1.0
C C1 1 0.47940161 0.15937667 0.60624428 1.0
C C2 1 0.74398914 0.18403148 0.71761562 1.0
C C3 1 0.60411635 0.68102758 0.55201175 1.0
C C4 1 0.81759375 0.31885590 0.00193128 1.0
C C5 1 0.84341486 0.17949172 0.52472598 1.0
C C6 1 0.59277120 0.81629446 0.24696828 1.0
C C7 1 0.84341486 0.82050828 0.52472598 1.0
C C8 1 0.60411635 0.31897242 0.55201175 1.0
C C9 1 0.59277120 0.18370554 0.24696828 1.0
C C10 1 0.46439609 0.66110962 0.07025012 1.0
C C11 1 0.46439609 0.33889038 0.07025012 1.0
C C12 1 0.74957450 0.81713679 0.21864750 1.0
C C13 1 0.74957450 0.18286321 0.21864750 1.0
C C14 1 0.47940161 0.84062333 0.60624428 1.0
C C15 1 0.74398914 0.81596852 0.71761562 1.0
C C16 1 0.31759375 0.18114410 0.00193128 1.0
C C17 1 0.97940161 0.65937667 0.60624428 1.0
C C18 1 0.24398914 0.68403148 0.71761562 1.0
C C19 1 0.10411635 0.18102758 0.55201175 1.0
C C20 1 0.31759375 0.81885590 0.00193128 1.0
C C21 1 0.34341486 0.67949173 0.52472598 1.0
C C22 1 0.09277120 0.31629446 0.24696828 1.0
C C23 1 0.34341486 0.32050828 0.52472598 1.0
C C24 1 0.10411635 0.81897242 0.55201175 1.0
C C25 1 0.09277120 0.68370554 0.24696828 1.0
C C26 1 0.96439609 0.16110962 0.07025012 1.0
C C27 1 0.96439609 0.83889038 0.07025012 1.0
C C28 1 0.24957450 0.31713679 0.21864750 1.0
C C29 1 0.24957450 0.68286321 0.21864750 1.0
C C30 1 0.97940161 0.34062333 0.60624428 1.0
C C31 1 0.24398914 0.31596852 0.71761562 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 16 |
[
[
0.50126215,
0.84346681,
0.99806872
],
[
0.36122172,
0.16708254,
0.39375572
],
[
0.07197939,
0.69625759,
0.28238438
],
[
0.71485607,
0.41651202,
0.44798825
],
[
0.86354286,
0.84347431,
0.99805949
],
[
0.97709342,
0.89510903,
0.47527402
],
[
0.59093434,
0.39382172,
0.75303172
],
[
0.33650034,
0.89519748,
0.47516449
],
[
0.07716747000000002,
0.41662265,
0.44806254
],
[
0.22384758,
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0.75312064
],
[
0.87449429,
0.1370715,
0.92974988
],
[
0.19662415,
0.13713278,
0.92984029
],
[
0.43328871,
0.70742831,
0.7813525
],
[
0.06780541,
0.7074009,
0.78141553
],
[
0.6804381,
0.16689922,
0.39385043
],
[
0.4401266,
0.69619396,
0.28231341
]
] |
[
[
4.21701990980819,
0,
0.0008721704647083638
],
[
2.109843731889549,
4.674549797607702,
1.3002540554799922
],
[
0,
0,
4.97835
]
] |
[
true,
true,
true
] |
C-76054-3397-24
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.55488000
_cell_length_b 4.60861000
_cell_length_c 4.57550000
_cell_angle_alpha 103.94169000
_cell_angle_beta 90.26301000
_cell_angle_gamma 73.61466000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 50.04702184
_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 0.59881841 0.94741030 0.22887832 1
C C1 1 0.35141218 0.44573241 0.66568772 1
C C2 1 0.51670979 0.11343171 0.52001679 1
C C3 1 0.60870483 0.92772566 0.71125052 1
C C4 1 0.77324060 0.59968058 0.20185833 1
C C5 1 0.35333437 0.44180863 0.02746318 1
C C6 1 0.52655202 0.09429056 0.00236809 1
C C7 1 0.77478620 0.59552606 0.56435285 1
| -154.151633 | 12 | 12 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.84298936
_cell_length_b 2.55488000
_cell_length_c 4.57550000
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.46593076
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 100.09594026
_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 0.46386680 0.00000000 0.61325511 1.0
C C1 1 0.21302786 0.50000000 0.05006451 1.0
C C2 1 0.04687751 0.50000000 0.90439358 1.0
C C3 1 0.45312249 0.00000000 0.09560642 1.0
C C4 1 0.29000194 0.00000000 0.58623512 1.0
C C5 1 0.20999806 0.50000000 0.41376488 1.0
C C6 1 0.03613320 0.50000000 0.38674489 1.0
C C7 1 0.28697214 0.00000000 0.94993549 1.0
C C8 1 0.96386680 0.50000000 0.61325511 1.0
C C9 1 0.71302786 0.00000000 0.05006451 1.0
C C10 1 0.54687751 0.00000000 0.90439358 1.0
C C11 1 0.95312249 0.50000000 0.09560642 1.0
C C12 1 0.79000194 0.50000000 0.58623512 1.0
C C13 1 0.70999806 0.00000000 0.41376488 1.0
C C14 1 0.53613320 0.00000000 0.38674489 1.0
C C15 1 0.78697214 0.50000000 0.94993549 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6
] | 8 |
[
[
0.59881841,
0.9474103,
0.22887832
],
[
0.35141218,
0.44573241,
0.66568772
],
[
0.51670979,
0.11343171,
0.52001679
],
[
0.60870483,
0.92772566,
0.71125052
],
[
0.7732406,
0.59968058,
0.20185833
],
[
0.35333437,
0.44180863,
0.02746318
],
[
0.52655202,
0.09429056,
0.00236809
],
[
0.7747862,
0.59552606,
0.56435285
]
] |
[
[
2.554853082234456,
0,
-0.011727855605217403
],
[
1.2949870314880392,
4.281281146244452,
-1.110372220108907
],
[
0,
0,
4.5755
]
] |
[
true,
true,
true
] |
C-53832-8784-20
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45110000
_cell_length_b 6.41456000
_cell_length_c 6.20211000
_cell_angle_alpha 86.49165000
_cell_angle_beta 113.59779000
_cell_angle_gamma 101.00486000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C14
_cell_volume 87.70398320
_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 -0.22836909 0.86675568 0.25110785 1
C C1 1 0.55214883 0.95025435 0.99304316 1
C C2 1 0.51486659 0.63243085 0.61039691 1
C C3 1 0.33475727 0.52504973 -0.01454095 1
C C4 1 0.45182534 0.95250993 0.38701824 1
C C5 1 0.23217688 0.52624236 0.38043343 1
C C6 1 0.89036027 0.86048558 0.87715057 1
C C7 1 0.18978589 0.29032896 0.95856950 1
C C8 1 0.62598178 0.84936390 0.61456380 1
C C9 1 0.64009056 0.18451922 0.96273951 1
C C10 1 1.14191335 0.29218625 0.40774252 1
C C11 1 0.63868296 0.60999760 0.24653793 1
C C12 1 0.59439651 0.18815636 0.41195710 1
C C13 1 0.76479356 0.61458543 0.87179574 1
| -154.152478 | 35 | 35 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45110000
_cell_length_b 12.59320543
_cell_length_c 5.68356656
_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 C28
_cell_volume 175.43581891
_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 0.50000000 0.56419002 0.25110785 1.0
C C1 1 0.50000000 0.60593936 0.99304316 1.0
C C2 1 0.00000000 0.44702761 0.61039691 1.0
C C3 1 0.50000000 0.39406064 0.99304316 1.0
C C4 1 0.00000000 0.60706715 0.38701824 1.0
C C5 1 0.00000000 0.39293285 0.38701824 1.0
C C6 1 0.00000000 0.56105497 0.87715057 1.0
C C7 1 0.50000000 0.27597666 0.95856950 1.0
C C8 1 0.00000000 0.55297239 0.61039691 1.0
C C9 1 0.00000000 0.22402334 0.95856950 1.0
C C10 1 0.00000000 0.27690531 0.40774252 1.0
C C11 1 0.50000000 0.43580998 0.25110785 1.0
C C12 1 0.50000000 0.22309469 0.40774252 1.0
C C13 1 0.00000000 0.43894503 0.87715057 1.0
C C14 1 0.00000000 0.06419002 0.25110785 1.0
C C15 1 0.00000000 0.10593936 0.99304316 1.0
C C16 1 0.50000000 0.94702761 0.61039691 1.0
C C17 1 0.00000000 0.89406064 0.99304316 1.0
C C18 1 0.50000000 0.10706715 0.38701824 1.0
C C19 1 0.50000000 0.89293285 0.38701824 1.0
C C20 1 0.50000000 0.06105497 0.87715057 1.0
C C21 1 0.00000000 0.77597666 0.95856950 1.0
C C22 1 0.50000000 0.05297239 0.61039691 1.0
C C23 1 0.50000000 0.72402334 0.95856950 1.0
C C24 1 0.50000000 0.77690531 0.40774252 1.0
C C25 1 0.00000000 0.93580998 0.25110785 1.0
C C26 1 0.00000000 0.72309469 0.40774252 1.0
C C27 1 0.50000000 0.93894503 0.87715057 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 14 |
[
[
0.7716309100000001,
0.86675568,
0.25110785
],
[
0.55214883,
0.95025435,
0.99304316
],
[
0.51486659,
0.63243085,
0.61039691
],
[
0.33475727,
0.52504973,
0.98545905
],
[
0.45182534,
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0.38701824
],
[
0.23217688,
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],
[
0.89036027,
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],
[
0.18978589,
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],
[
0.62598178,
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],
[
0.64009056,
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],
[
0.14191335000000005,
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],
[
0.63868296,
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],
[
0.59439651,
0.18815636,
0.4119571
],
[
0.76479356,
0.61458543,
0.87179574
]
] |
[
[
2.2461345350703494,
0,
-0.9812088770309331
],
[
-1.1647524056410496,
6.295700913068248,
0.392532597811977
],
[
0,
0,
6.20211
]
] |
[
true,
true,
true
] |
C-177236-5768-52
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43003000
_cell_length_b 5.01731000
_cell_length_c 6.91280000
_cell_angle_alpha 82.54964000
_cell_angle_beta 90.05391000
_cell_angle_gamma 89.96133000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 83.57072439
_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 0.15417035 0.83708257 0.43387457 1
C C1 1 0.65425618 0.23263942 0.26029292 1
C C2 1 0.65373427 -0.06908578 0.31037267 1
C C3 1 0.65313239 0.76029309 0.14226888 1
C C4 1 0.15467077 -0.05654505 0.62265236 1
C C5 1 0.65447400 0.40309313 0.42832129 1
C C6 1 1.15402498 0.32638478 0.13631769 1
C C7 1 0.65477968 0.01252394 0.70155055 1
C C8 1 0.15482657 0.22037526 -0.05195753 1
C C9 1 0.65484526 0.15089535 0.86965507 1
C C10 1 0.15432861 0.53266920 0.45710102 1
C C11 1 1.15321975 0.63043502 0.11390431 1
| -154.103023 | 10 | 10 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.01731000
_cell_length_b 2.43003000
_cell_length_c 6.91280000
_cell_angle_alpha 90.00000000
_cell_angle_beta 97.45036000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 83.57078837
_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 0.75534890 0.00000000 0.35122156 1.0
C C1 1 0.15090575 0.50000000 0.52480321 1.0
C C2 1 0.84909425 0.50000000 0.47519679 1.0
C C3 1 0.67855942 0.50000000 0.64282725 1.0
C C4 1 0.86172128 0.00000000 0.16244377 1.0
C C5 1 0.32144058 0.50000000 0.35717275 1.0
C C6 1 0.24465110 0.00000000 0.64877844 1.0
C C7 1 0.93079027 0.50000000 0.08354558 1.0
C C8 1 0.13827872 0.00000000 0.83755623 1.0
C C9 1 0.06920973 0.50000000 0.91645442 1.0
C C10 1 0.45093553 0.00000000 0.32799511 1.0
C C11 1 0.54906447 0.00000000 0.67200489 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 12 |
[
[
0.15417035,
0.83708257,
0.43387457
],
[
0.65425618,
0.23263942,
0.26029292
],
[
0.65373427,
0.93091422,
0.31037267
],
[
0.65313239,
0.76029309,
0.14226888
],
[
0.15467077,
0.94345495,
0.62265236
],
[
0.654474,
0.40309313,
0.42832129
],
[
0.15402497999999998,
0.32638478,
0.13631769
],
[
0.65477968,
0.01252394,
0.70155055
],
[
0.15482657,
0.22037526,
0.94804247
],
[
0.65484526,
0.15089535,
0.86965507
],
[
0.15432861,
0.5326692,
0.45710102
],
[
0.1532197500000001,
0.63043502,
0.11390431
]
] |
[
[
2.4300289243400313,
0,
-0.0022864318992373307
],
[
0.003998414036150767,
4.97495012850029,
0.6505804083433074
],
[
0,
0,
6.9128
]
] |
[
true,
true,
true
] |
C-96698-840-22
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.47627000
_cell_length_b 4.23557000
_cell_length_c 3.88943000
_cell_angle_alpha 95.80707000
_cell_angle_beta 101.92241000
_cell_angle_gamma 126.28345000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 55.77837328
_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 0.66547130 0.81543010 0.14679191 1
C C1 1 0.23079112 0.10470296 -0.09677339 1
C C2 1 0.41117381 0.02859244 0.62558270 1
C C3 1 0.48847366 0.22616308 0.30731523 1
C C4 1 0.85026600 0.37861578 -0.09753048 1
C C5 1 0.84632469 0.73982152 0.87018567 1
C C6 1 0.24650834 0.57907727 0.52827407 1
C C7 1 0.58909654 0.61859077 0.46624967 1
C C8 1 0.22647262 0.46546943 0.87022417 1
C C9 1 0.82998311 0.26464644 0.24376656 1
| -154.152169 | 2 | 2 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88943000
_cell_length_b 3.94173336
_cell_length_c 4.23557000
_cell_angle_alpha 113.73541078
_cell_angle_beta 84.19293000
_cell_angle_gamma 110.07948960
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 55.77837328
_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 0.23939540 0.87285125 0.26627009 1.0
C C1 1 0.48296070 0.30753143 0.99022312 1.0
C C2 1 0.76060460 0.12714875 0.73372991 1.0
C C3 1 0.07887208 0.04984889 0.85400071 1.0
C C4 1 0.48371779 0.68805655 0.64466107 1.0
C C5 1 0.51703930 0.69246857 0.00977688 1.0
C C6 1 0.85791323 0.29181421 0.44888021 1.0
C C7 1 0.92112792 0.95015110 0.14599929 1.0
C C8 1 0.51628221 0.31194345 0.35533893 1.0
C C9 1 0.14208677 0.70818579 0.55111979 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 10 |
[
[
0.6654713,
0.8154301,
0.14679191
],
[
0.23079112,
0.10470296,
0.90322661
],
[
0.41117381,
0.02859244,
0.6255827
],
[
0.48847366,
0.22616308,
0.30731523
],
[
0.850266,
0.37861578,
0.90246952
],
[
0.84632469,
0.73982152,
0.87018567
],
[
0.24650834,
0.57907727,
0.52827407
],
[
0.58909654,
0.61859077,
0.46624967
],
[
0.22647262,
0.46546943,
0.87022417
],
[
0.82998311,
0.26464644,
0.24376656
]
] |
[
[
4.379709058292447,
0,
-0.9247387077499722
],
[
-2.6522743345965965,
3.2744218006750825,
-0.428550989036238
],
[
0,
0,
3.88943
]
] |
[
true,
true,
true
] |
C-41273-2006-45
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45686000
_cell_length_b 3.40902000
_cell_length_c 5.85821000
_cell_angle_alpha 106.32872000
_cell_angle_beta 101.99547000
_cell_angle_gamma 111.31776000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 41.14224195
_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 0.74637157 1.02318393 0.03363578 1
C C1 1 0.38848663 0.50036569 0.84089399 1
C C2 1 0.86495615 0.57852685 0.71275281 1
C C3 1 0.61616389 0.35896226 0.43618708 1
C C4 1 0.22106161 1.10011954 0.90474630 1
C C5 1 -0.00477625 0.24294322 0.31019884 1
| -154.136977 | 12 | 12 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.35157737
_cell_length_b 2.45686000
_cell_length_c 5.35485300
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.03020636
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 82.28498243
_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 0.78026622 0.50000000 0.33955852 1.0
C C1 1 0.61522800 0.50000000 0.53230031 1.0
C C2 1 0.71973378 0.00000000 0.66044148 1.0
C C3 1 0.74687974 0.00000000 0.93700721 1.0
C C4 1 0.38477200 0.50000000 0.46769969 1.0
C C5 1 0.75312026 0.50000000 0.06299279 1.0
C C6 1 0.28026622 0.00000000 0.33955852 1.0
C C7 1 0.11522800 0.00000000 0.53230031 1.0
C C8 1 0.21973378 0.50000000 0.66044148 1.0
C C9 1 0.24687974 0.50000000 0.93700721 1.0
C C10 1 0.88477200 0.00000000 0.46769969 1.0
C C11 1 0.25312026 0.00000000 0.06299279 1.0
|
[
6,
6,
6,
6,
6,
6
] | 6 |
[
[
0.74637157,
0.023183930000000075,
0.03363578
],
[
0.38848663,
0.50036569,
0.84089399
],
[
0.86495615,
0.57852685,
0.71275281
],
[
0.61616389,
0.35896226,
0.43618708
],
[
0.22106161,
0.1001195399999999,
0.9047463
],
[
0.99522375,
0.24294322,
0.31019884
]
] |
[
[
2.403212093204163,
0,
-0.5106199121433315
],
[
-1.470624089237164,
2.9223411752539574,
-0.9584384194984469
],
[
0,
0,
5.85821
]
] |
[
true,
true,
true
] |
C-9599-351-15
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47456000
_cell_length_b 4.43666000
_cell_length_c 6.06293000
_cell_angle_alpha 74.29568000
_cell_angle_beta 78.34391000
_cell_angle_gamma 56.29095000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 53.19333231
_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 0.73011107 0.51335913 0.23778468 1
C C1 1 0.29711633 0.37564849 0.37955349 1
C C2 1 -0.03332197 0.61297484 0.56665675 1
C C3 1 0.47367910 0.53880079 0.70088933 1
C C4 1 0.32269716 0.92166419 0.23487792 1
C C5 1 0.70380919 0.96785677 0.38187696 1
C C6 1 0.06005400 0.27732098 0.04969506 1
C C7 1 0.55230322 0.35220471 0.91556151 1
| -154.189123 | 12 | 12 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.87582538
_cell_length_b 2.47456000
_cell_length_c 3.69072927
_cell_angle_alpha 90.00000000
_cell_angle_beta 101.22200552
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 106.38737040
_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 0.71464731 0.50000000 0.93114468 1.0
C C1 1 0.78535269 0.00000000 0.06885532 1.0
C C2 1 0.87908334 0.00000000 0.83152897 1.0
C C3 1 0.94619963 0.50000000 0.90570302 1.0
C C4 1 0.71319393 0.50000000 0.52283962 1.0
C C5 1 0.78680607 0.00000000 0.47716038 1.0
C C6 1 0.62091666 0.50000000 0.16847103 1.0
C C7 1 0.05380037 0.50000000 0.09429698 1.0
C C8 1 0.21464731 0.00000000 0.93114468 1.0
C C9 1 0.28535269 0.50000000 0.06885532 1.0
C C10 1 0.37908334 0.50000000 0.83152897 1.0
C C11 1 0.44619963 0.00000000 0.90570302 1.0
C C12 1 0.21319393 0.00000000 0.52283962 1.0
C C13 1 0.28680607 0.50000000 0.47716038 1.0
C C14 1 0.12091666 0.00000000 0.16847103 1.0
C C15 1 0.55380037 0.00000000 0.09429698 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6
] | 8 |
[
[
0.73011107,
0.51335913,
0.23778468
],
[
0.29711633,
0.37564849,
0.37955349
],
[
0.96667803,
0.61297484,
0.56665675
],
[
0.4736791,
0.53880079,
0.70088933
],
[
0.32269716,
0.92166419,
0.23487792
],
[
0.70380919,
0.96785677,
0.38187696
],
[
0.060054,
0.27732098,
0.04969506
],
[
0.55230322,
0.35220471,
0.91556151
]
] |
[
[
2.4235294602830475,
0,
0.4999521464501974
],
[
2.266353164435684,
3.6201481199422325,
1.200884207295222
],
[
0,
0,
6.06293
]
] |
[
true,
true,
true
] |
C-53836-3159-26
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.56379000
_cell_length_b 2.47933000
_cell_length_c 5.73247000
_cell_angle_alpha 102.42246000
_cell_angle_beta 89.45020000
_cell_angle_gamma 90.21492000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.58355444
_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 0.27940778 0.33311288 0.78904357 1
C C1 1 0.78075288 0.68231162 0.48403054 1
C C2 1 0.77186480 0.56098610 0.24911015 1
C C3 1 0.27665880 0.90961289 0.94404957 1
C C4 1 0.77256735 -0.01134728 0.10479594 1
C C5 1 0.78191340 0.25436179 0.62832912 1
| -154.288813 | 65 | 65 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47933000
_cell_length_b 11.19653069
_cell_length_c 2.56379000
_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 71.17053979
_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 0.78925300 0.00000000 1.0
C C1 1 0.50000000 0.94175951 0.50000000 1.0
C C2 1 0.50000000 0.05824049 0.50000000 1.0
C C3 1 0.50000000 0.71074700 0.00000000 1.0
C C4 1 0.00000000 0.13137681 0.50000000 1.0
C C5 1 0.00000000 0.86862319 0.50000000 1.0
C C6 1 0.50000000 0.28925300 0.00000000 1.0
C C7 1 0.00000000 0.44175951 0.50000000 1.0
C C8 1 0.00000000 0.55824049 0.50000000 1.0
C C9 1 0.00000000 0.21074700 0.00000000 1.0
C C10 1 0.50000000 0.63137681 0.50000000 1.0
C C11 1 0.50000000 0.36862319 0.50000000 1.0
|
[
6,
6,
6,
6,
6,
6
] | 6 |
[
[
0.27940778,
0.33311288,
0.78904357
],
[
0.78075288,
0.68231162,
0.48403054
],
[
0.7718648,
0.5609861,
0.24911015
],
[
0.2766588,
0.90961289,
0.94404957
],
[
0.77256735,
0.98865272,
0.10479594
],
[
0.7819134,
0.25436179,
0.62832912
]
] |
[
[
2.5636719643143002,
0,
0.024601290390073322
],
[
-0.004182448512500915,
2.421280380278629,
-0.533348925284581
],
[
0,
0,
5.73247
]
] |
[
true,
true,
true
] |
C-27821-4829-2
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43818000
_cell_length_b 8.34171000
_cell_length_c 8.47917000
_cell_angle_alpha 118.74785000
_cell_angle_beta 87.72727000
_cell_angle_gamma 106.14275000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C22
_cell_volume 144.32824101
_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 0.20234663 0.23272402 0.45765541 1
C C1 1 0.83645494 0.90969868 0.47021179 1
C C2 1 0.11079998 0.21392940 0.04912770 1
C C3 1 0.66704015 0.71449028 0.10524102 1
C C4 1 0.46617780 0.06654399 0.75326740 1
C C5 1 0.31786800 0.88163949 0.38027516 1
C C6 1 0.32065391 0.64628626 0.60685726 1
C C7 1 0.49782455 0.01987369 0.17196130 1
C C8 1 0.85395074 0.41299486 0.93606554 1
C C9 1 0.46011807 0.52513519 0.01388516 1
C C10 1 0.80525730 0.35994293 0.73925063 1
C C11 1 0.93254013 0.85095491 0.88616622 1
C C12 1 0.73813893 0.46264184 0.32178961 1
C C13 1 0.65415716 0.17224837 0.36565565 1
C C14 1 0.27395964 0.82697100 0.18299594 1
C C15 1 0.79378922 0.59058944 0.51187489 1
C C16 1 0.38285135 0.77638134 0.79657936 1
C C17 1 0.19156828 0.38912540 0.23184239 1
C C18 1 0.28708236 0.33180406 0.64927540 1
C C19 1 0.62728010 0.21928438 0.94623989 1
C C20 1 -0.07997783 0.00769177 0.66139645 1
C C21 1 0.01642642 1.02608837 0.06953412 1
| -154.221397 | 2 | 2 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43818000
_cell_length_b 8.01369529
_cell_length_c 8.34976384
_cell_angle_alpha 117.61980317
_cell_angle_beta 93.12493794
_cell_angle_gamma 89.14970575
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C22
_cell_volume 144.32824101
_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 0.47135390 0.28561335 0.39812948 1.0
C C1 1 0.51422025 0.62119508 0.41068586 1.0
C C2 1 0.54410593 0.89588027 0.98960177 1.0
C C3 1 0.48842664 0.45143270 0.04571509 1.0
C C4 1 0.04134270 0.74740538 0.69374147 1.0
C C5 1 0.00474800 0.55931763 0.32074923 1.0
C C6 1 0.76660886 0.02125296 0.54733133 1.0
C C7 1 0.96302565 0.21276958 0.11243537 1.0
C C8 1 0.00002063 0.58375265 0.87653961 1.0
C C9 1 0.51157336 0.54856730 0.95428491 1.0
C C10 1 0.99525200 0.44068237 0.67925077 1.0
C C11 1 0.35939129 0.09589328 0.82664029 1.0
C C12 1 0.16547942 0.91982973 0.26226368 1.0
C C13 1 0.95865730 0.25259462 0.30625853 1.0
C C14 1 0.99997937 0.41624735 0.12346039 1.0
C C15 1 0.23339114 0.97874704 0.45266867 1.0
C C16 1 0.83452058 0.08017027 0.73773632 1.0
C C17 1 0.64060871 0.90410672 0.17335971 1.0
C C18 1 0.48577975 0.37880492 0.58931414 1.0
C C19 1 0.03697435 0.78723042 0.88756463 1.0
C C20 1 0.52864610 0.71438665 0.60187052 1.0
C C21 1 0.45589407 0.10411973 0.01039823 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 |
[
[
0.20234663,
0.23272402,
0.45765541
],
[
0.83645494,
0.90969868,
0.47021179
],
[
0.11079998,
0.2139294,
0.0491277
],
[
0.66704015,
0.71449028,
0.10524102
],
[
0.4661778,
0.06654399,
0.7532674
],
[
0.317868,
0.88163949,
0.38027516
],
[
0.32065391,
0.64628626,
0.60685726
],
[
0.49782455,
0.01987369,
0.1719613
],
[
0.85395074,
0.41299486,
0.93606554
],
[
0.46011807,
0.52513519,
0.01388516
],
[
0.8052573,
0.35994293,
0.73925063
],
[
0.93254013,
0.85095491,
0.88616622
],
[
0.73813893,
0.46264184,
0.32178961
],
[
0.65415716,
0.17224837,
0.36565565
],
[
0.27395964,
0.826971,
0.18299594
],
[
0.79378922,
0.59058944,
0.51187489
],
[
0.38285135,
0.77638134,
0.79657936
],
[
0.19156828,
0.3891254,
0.23184239
],
[
0.28708236,
0.33180406,
0.6492754
],
[
0.6272801,
0.21928438,
0.94623989
],
[
0.92002217,
0.00769177,
0.66139645
],
[
0.01642642,
0.026088370000000083,
0.06953412
]
] |
[
[
2.4362620854765096,
0,
0.09668900283717864
],
[
-2.1618576695916176,
6.986730148449827,
-4.011994388489365
],
[
0,
0,
8.47917
]
] |
[
true,
true,
true
] |
C-40118-1783-41
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25902000
_cell_length_b 3.77136000
_cell_length_c 4.99717000
_cell_angle_alpha 90.32138000
_cell_angle_beta 94.96710000
_cell_angle_gamma 48.69185000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 59.92436986
_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 0.08998664 0.13959108 1.07740953 1
C C1 1 0.63201901 0.15820885 0.34641637 1
C C2 1 0.13040046 0.16565938 0.59691992 1
C C3 1 0.73379422 0.89774056 0.86336642 1
C C4 1 0.16626410 0.71798023 -0.04175938 1
C C5 1 0.45761271 0.22538997 0.60363852 1
C C6 1 0.41835817 0.19826737 0.08515971 1
C C7 1 -0.08337973 0.20677675 0.33565378 1
C C8 1 0.38225347 0.64608664 0.72331271 1
C C9 1 0.81453914 0.46619188 0.81647452 1
| -154.163812 | 2 | 2 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.34016293
_cell_length_b 3.77136000
_cell_length_c 4.99717000
_cell_angle_alpha 90.32138000
_cell_angle_beta 95.97353589
_cell_angle_gamma 106.70203513
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 59.92436986
_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 0.81618696 0.77328752 0.73688551 1.0
C C1 1 0.35821934 0.33393766 0.00589235 1.0
C C2 1 0.85660078 0.83976964 0.25639590 1.0
C C3 1 0.45999455 0.17524458 0.52284240 1.0
C C4 1 0.89246443 0.42795413 0.61771660 1.0
C C5 1 0.18381304 0.22671248 0.26311449 1.0
C C6 1 0.14339922 0.16023036 0.74360410 1.0
C C7 1 0.64178066 0.66606234 0.99410765 1.0
C C8 1 0.10753557 0.57204587 0.38228340 1.0
C C9 1 0.54000545 0.82475542 0.47715760 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 10 |
[
[
0.08998664,
0.13959108,
0.07740952999999995
],
[
0.63201901,
0.15820885,
0.34641637
],
[
0.13040046,
0.16565938,
0.59691992
],
[
0.73379422,
0.89774056,
0.86336642
],
[
0.1662641,
0.71798023,
0.95824062
],
[
0.45761271,
0.22538997,
0.60363852
],
[
0.41835817,
0.19826737,
0.08515971
],
[
0.91662027,
0.20677675,
0.33565378
],
[
0.38225347,
0.64608664,
0.72331271
],
[
0.81453914,
0.46619188,
0.81647452
]
] |
[
[
4.243025590449806,
0,
-0.3687617105775365
],
[
2.497052777545016,
2.8262052624003045,
-0.021153972098624088
],
[
0,
0,
4.99717
]
] |
[
true,
true,
true
] |
C-47654-5863-27
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.44671000
_cell_length_b 6.42743000
_cell_length_c 6.39424000
_cell_angle_alpha 102.48883000
_cell_angle_beta 117.30438000
_cell_angle_gamma 103.53650000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 80.54487672
_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 0.19904019 0.72822359 0.65981024 1
C C1 1 0.01894816 0.17851302 0.02317637 1
C C2 1 0.38279926 1.02821373 0.99792503 1
C C3 1 0.68469749 0.58197539 0.37782553 1
C C4 1 0.90817521 0.81688240 0.77115304 1
C C5 1 0.88924716 0.26421248 0.80854855 1
C C6 1 -0.00124812 0.24550100 0.41759978 1
C C7 1 0.43985967 0.32809837 0.31766921 1
C C8 1 0.11776191 0.66465704 0.29293688 1
C C9 1 1.27176671 0.27312192 0.69015256 1
C C10 1 0.68027501 0.98316423 0.24174218 1
C C11 1 0.13937405 -0.13827797 0.25775073 1
| -154.159653 | 1 | 1 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.44671000
_cell_length_b 5.70259254
_cell_length_c 6.31952645
_cell_angle_alpha 67.55575331
_cell_angle_beta 81.42491674
_cell_angle_gamma 85.10663762
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 80.54487672
_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 0.81100636 0.34018976 0.72822359 1.0
C C1 1 0.81725877 0.97682363 0.17851302 1.0
C C2 1 0.35666050 0.00207497 0.02821373 1.0
C C3 1 0.72489657 0.62217447 0.58197539 1.0
C C4 1 0.32013977 0.22884696 0.81688240 1.0
C C5 1 0.81648613 0.19145145 0.26421248 1.0
C C6 1 0.33565110 0.58240022 0.24550100 1.0
C C7 1 0.79409209 0.68233079 0.32809837 1.0
C C8 1 0.16016799 0.70706312 0.66465704 1.0
C C9 1 0.30849223 0.30984744 0.27312192 1.0
C C10 1 0.45536860 0.75825782 0.98316423 1.0
C C11 1 0.01990129 0.74224927 0.86172203 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 12 |
[
[
0.19904019,
0.72822359,
0.65981024
],
[
0.01894816,
0.17851302,
0.02317637
],
[
0.38279926,
0.028213730000000048,
0.99792503
],
[
0.68469749,
0.58197539,
0.37782553
],
[
0.90817521,
0.8168824,
0.77115304
],
[
0.88924716,
0.26421248,
0.80854855
],
[
0.99875188,
0.245501,
0.41759978
],
[
0.43985967,
0.32809837,
0.31766921
],
[
0.11776191,
0.66465704,
0.29293688
],
[
0.2717667100000001,
0.27312192,
0.69015256
],
[
0.68027501,
0.98316423,
0.24174218
],
[
0.13937405,
0.86172203,
0.25775073
]
] |
[
[
2.174102877246194,
0,
-1.1223486549418684
],
[
-2.410602864247168,
5.793872013265738,
-1.3899270950950542
],
[
0,
0,
6.39424
]
] |
[
true,
true,
true
] |
C-134164-924-24
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42550000
_cell_length_b 5.62106000
_cell_length_c 6.32294000
_cell_angle_alpha 95.94377000
_cell_angle_beta 78.34646000
_cell_angle_gamma 79.06482000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 81.98905965
_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 0.60369560 0.17248674 -0.02645877 1
C C1 1 0.37302643 0.85742279 0.72208672 1
C C2 1 0.48684516 0.84940367 0.48121719 1
C C3 1 0.77833223 0.72498783 0.02647868 1
C C4 1 0.86323921 0.30389651 0.31019341 1
C C5 1 0.20787900 0.75308144 0.13838464 1
C C6 1 0.90638684 0.71447028 0.78554220 1
C C7 1 1.05438880 0.82556887 0.36914589 1
C C8 1 0.69842824 0.39801973 0.53405466 1
C C9 1 1.10955649 0.46776295 0.63965118 1
C C10 1 0.19091279 0.10234740 0.86778204 1
C C11 1 0.43975802 0.27264289 0.19620316 1
| -154.225962 | 1 | 1 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42550000
_cell_length_b 5.62106000
_cell_length_c 6.29817177
_cell_angle_alpha 79.80407852
_cell_angle_beta 79.49483268
_cell_angle_gamma 79.06482000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 81.98905965
_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 0.42276317 0.82751326 0.97354123 1.0
C C1 1 0.90488685 0.14257721 0.72208672 1.0
C C2 1 0.03193765 0.15059633 0.48121719 1.0
C C3 1 0.19518909 0.27501217 0.02647868 1.0
C C4 1 0.82656738 0.69610349 0.31019341 1.0
C C5 1 0.65373636 0.24691856 0.13838464 1.0
C C6 1 0.30807096 0.28552972 0.78554220 1.0
C C7 1 0.57646531 0.17443113 0.36914589 1.0
C C8 1 0.76751710 0.60198027 0.53405466 1.0
C C9 1 0.25079233 0.53223705 0.63965118 1.0
C C10 1 0.94130517 0.89765260 0.86778204 1.0
C C11 1 0.36403882 0.72735711 0.19620316 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 12 |
[
[
0.6036956,
0.17248674,
0.97354123
],
[
0.37302643,
0.85742279,
0.72208672
],
[
0.48684516,
0.84940367,
0.48121719
],
[
0.77833223,
0.72498783,
0.02647868
],
[
0.86323921,
0.30389651,
0.31019341
],
[
0.207879,
0.75308144,
0.13838464
],
[
0.90638684,
0.71447028,
0.7855422
],
[
0.054388799999999904,
0.82556887,
0.36914589
],
[
0.69842824,
0.39801973,
0.53405466
],
[
0.1095564899999999,
0.46776295,
0.63965118
],
[
0.19091279,
0.1023474,
0.86778204
],
[
0.43975802,
0.27264289,
0.19620316
]
] |
[
[
2.3755029861689705,
0,
0.4899344983794294
],
[
1.2087978007503728,
5.45859991435812,
-0.5820742010006851
],
[
0,
0,
6.32294
]
] |
[
true,
true,
true
] |
C-41312-2882-48
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.75034000
_cell_length_b 3.62187000
_cell_length_c 4.81010000
_cell_angle_alpha 67.88636000
_cell_angle_beta 92.42334000
_cell_angle_gamma 90.45240000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 44.34915197
_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 0.26334726 0.68513708 1.01120155 1
C C1 1 0.26434882 0.64926562 0.31918500 1
C C2 1 0.26327565 1.08970011 0.81995833 1
C C3 1 1.26336995 0.30343414 0.01122723 1
C C4 1 0.26442042 0.24470259 0.51042822 1
C C5 1 0.26432613 0.03096856 0.31915932 1
| -154.095547 | 65 | 65 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.62187000
_cell_length_b 8.91252886
_cell_length_c 2.75034000
_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 88.78103266
_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 0.80916137 0.67310538 0.50000000 1.0
C C1 1 0.69083863 0.82689462 0.50000000 1.0
C C2 1 0.00000000 0.07748376 0.50000000 1.0
C C3 1 0.19083863 0.67310538 0.50000000 1.0
C C4 1 0.00000000 0.92251624 0.50000000 1.0
C C5 1 0.30916137 0.82689462 0.50000000 1.0
C C6 1 0.30916137 0.17310538 0.50000000 1.0
C C7 1 0.19083863 0.32689462 0.50000000 1.0
C C8 1 0.50000000 0.57748376 0.50000000 1.0
C C9 1 0.69083863 0.17310538 0.50000000 1.0
C C10 1 0.50000000 0.42251624 0.50000000 1.0
C C11 1 0.80916137 0.32689462 0.50000000 1.0
|
[
6,
6,
6,
6,
6,
6
] | 6 |
[
[
0.26334726,
0.68513708,
0.011201550000000005
],
[
0.26434882,
0.64926562,
0.319185
],
[
0.26327565,
0.08970011000000011,
0.81995833
],
[
0.26336994999999996,
0.30343414,
0.01122723
],
[
0.26442042,
0.24470259,
0.51042822
],
[
0.26432613,
0.03096856,
0.31915932
]
] |
[
[
2.7478803399724026,
0,
-0.11629167121145417
],
[
0.029078104592439327,
3.3553157671380456,
1.3634342167952722
],
[
0,
0,
4.8101
]
] |
[
true,
true,
true
] |
C-102875-8418-42
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48398000
_cell_length_b 3.82447000
_cell_length_c 5.22837000
_cell_angle_alpha 98.85373000
_cell_angle_beta 89.93303000
_cell_angle_gamma 108.97855000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 46.34581759
_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 0.21197654 -0.04345235 0.68342880 1
C C1 1 0.54593408 0.62711876 0.29017710 1
C C2 1 0.93546485 0.40490381 0.18439238 1
C C3 1 0.17358750 0.88207350 0.96261559 1
C C4 1 0.60135136 0.73397273 0.57703461 1
C C5 1 0.71970527 -0.02356489 0.12775856 1
C C6 1 0.42584828 0.38436510 0.74024208 1
C C7 1 0.97166012 0.47846562 0.90524547 1
| -154.224789 | 12 | 12 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.23314751
_cell_length_b 2.48398000
_cell_length_c 5.22837000
_cell_angle_alpha 90.00000000
_cell_angle_beta 99.34382718
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 92.69170287
_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 0.86174416 0.00000000 0.75048179 1.0
C C1 1 0.02645860 0.50000000 0.14373349 1.0
C C2 1 0.13825584 0.00000000 0.24951821 1.0
C C3 1 0.89898123 0.00000000 0.47129500 1.0
C C4 1 0.97354140 0.50000000 0.85626651 1.0
C C5 1 0.85180042 0.50000000 0.30615203 1.0
C C6 1 0.14819958 0.50000000 0.69384797 1.0
C C7 1 0.10101877 0.00000000 0.52870500 1.0
C C8 1 0.36174416 0.50000000 0.75048179 1.0
C C9 1 0.52645860 0.00000000 0.14373349 1.0
C C10 1 0.63825584 0.50000000 0.24951821 1.0
C C11 1 0.39898123 0.50000000 0.47129500 1.0
C C12 1 0.47354140 0.00000000 0.85626651 1.0
C C13 1 0.35180042 0.00000000 0.30615203 1.0
C C14 1 0.64819958 0.00000000 0.69384797 1.0
C C15 1 0.60101877 0.50000000 0.52870500 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6
] | 8 |
[
[
0.21197654,
0.95654765,
0.6834288
],
[
0.54593408,
0.62711876,
0.2901771
],
[
0.93546485,
0.40490381,
0.18439238
],
[
0.1735875,
0.8820735,
0.96261559
],
[
0.60135136,
0.73397273,
0.57703461
],
[
0.71970527,
0.97643511,
0.12775856
],
[
0.42584828,
0.3843651,
0.74024208
],
[
0.97166012,
0.47846562,
0.90524547
]
] |
[
[
2.4839783031893448,
0,
0.002903391910106614
],
[
-1.24308460556789,
3.5685882064273686,
-0.5886337207870608
],
[
0,
0,
5.22837
]
] |
[
true,
true,
true
] |
C-96680-6628-31
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.51253000
_cell_length_b 4.18205000
_cell_length_c 4.80658000
_cell_angle_alpha 125.02387000
_cell_angle_beta 121.26439000
_cell_angle_gamma 72.73666000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.35322502
_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 0.24117568 0.08636206 0.38943735 1
C C1 1 0.61000042 1.08620996 0.75828155 1
C C2 1 0.61048281 0.31040057 0.37031276 1
C C3 1 0.09370855 0.69827461 1.04567088 1
C C4 1 0.24173640 0.31032394 1.00142769 1
C C5 1 0.76138234 0.69813996 0.71502106 1
| -154.2287 | 71 | 71 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.51253000
_cell_length_b 4.10861522
_cell_length_c 6.84947323
_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 70.70724234
_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 0.81557790 0.19398439 1.0
C C1 1 0.50000000 0.18442210 0.19398439 1.0
C C2 1 0.00000000 0.68442210 0.30601561 1.0
C C3 1 0.00000000 0.16585516 0.50000000 1.0
C C4 1 0.00000000 0.31557790 0.30601561 1.0
C C5 1 0.00000000 0.83414484 0.50000000 1.0
C C6 1 0.00000000 0.31557790 0.69398439 1.0
C C7 1 0.00000000 0.68442210 0.69398439 1.0
C C8 1 0.50000000 0.18442210 0.80601561 1.0
C C9 1 0.50000000 0.66585516 0.00000000 1.0
C C10 1 0.50000000 0.81557790 0.80601561 1.0
C C11 1 0.50000000 0.33414484 0.00000000 1.0
|
[
6,
6,
6,
6,
6,
6
] | 6 |
[
[
0.24117568,
0.08636206,
0.38943735
],
[
0.61000042,
0.08620995999999992,
0.75828155
],
[
0.61048281,
0.31040057,
0.37031276
],
[
0.09370855,
0.69827461,
0.04567088000000008
],
[
0.2417364,
0.31032394,
0.0014276900000000925
],
[
0.76138234,
0.69813996,
0.71502106
]
] |
[
[
2.1476642936350587,
0,
-1.3039728075174817
],
[
-0.005344745360646255,
3.42473100578356,
-2.4001523231290465
],
[
0,
0,
4.80658
]
] |
[
true,
true,
true
] |
C-145298-5550-45
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43158000
_cell_length_b 6.09142000
_cell_length_c 4.57877000
_cell_angle_alpha 63.04441000
_cell_angle_beta 77.99452000
_cell_angle_gamma 71.57801000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 57.18540135
_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 0.54591325 0.42459172 0.63358325 1
C C1 1 0.04491368 0.17591248 0.13384515 1
C C2 1 0.04476049 0.50954986 0.46652310 1
C C3 1 0.54518057 0.75913934 0.96662397 1
C C4 1 0.54548599 0.92532542 0.63388581 1
C C5 1 1.04438511 0.01024020 0.46678237 1
C C6 1 1.04492682 0.67586149 0.13385639 1
C C7 1 0.54540270 0.25886118 0.96649237 1
| -154.43961 | 12 | 12 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21184775
_cell_length_b 2.42187859
_cell_length_c 3.04571000
_cell_angle_alpha 90.00000000
_cell_angle_beta 112.88174232
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C4
_cell_volume 28.62325779
_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 0.83378246 0.50000000 0.00043127 1.0
C C1 1 0.66621754 0.00000000 0.99956873 1.0
C C2 1 0.33378246 0.00000000 0.00043127 1.0
C C3 1 0.16621754 0.50000000 0.99956873 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6
] | 8 |
[
[
0.54591325,
0.42459172,
0.63358325
],
[
0.04491368,
0.17591248,
0.13384515
],
[
0.04476049,
0.50954986,
0.4665231
],
[
0.54518057,
0.75913934,
0.96662397
],
[
0.54548599,
0.92532542,
0.63388581
],
[
0.044385109999999894,
0.0102402,
0.46678237
],
[
0.04492681999999992,
0.67586149,
0.13385639
],
[
0.5454027,
0.25886118,
0.96649237
]
] |
[
[
2.378395778893804,
0,
0.5057813908598596
],
[
1.3808185122321772,
5.251123341791243,
2.761239124373708
],
[
0,
0,
4.57877
]
] |
[
true,
true,
true
] |
C-193938-7314-8
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.26435000
_cell_length_b 4.23374000
_cell_length_c 4.24346000
_cell_angle_alpha 59.95939000
_cell_angle_beta 49.74376000
_cell_angle_gamma 55.99986000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 36.19495024
_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 -0.02155138 0.19436086 0.34903611 1
C C1 1 0.81085310 0.57588255 0.40328157 1
C C2 1 1.14792826 0.81279089 0.61648748 1
C C3 1 -0.01954365 0.19393071 1.03174433 1
C C4 1 0.81118289 0.57555504 0.76416436 1
C C5 1 0.14831618 0.81240505 0.97747424 1
| -154.194512 | 12 | 12 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98251695
_cell_length_b 4.24346000
_cell_length_c 3.62269649
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.07162950
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 72.39083458
_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 0.65785710 0.00000000 1.0
C C1 1 0.39303691 0.81906565 0.61847831 1.0
C C2 1 0.60696309 0.81906565 0.38152169 1.0
C C3 1 0.50000000 0.34214290 0.00000000 1.0
C C4 1 0.89303691 0.68093435 0.61847831 1.0
C C5 1 0.60696309 0.18093435 0.38152169 1.0
C C6 1 0.00000000 0.15785710 0.00000000 1.0
C C7 1 0.89303691 0.31906565 0.61847831 1.0
C C8 1 0.10696309 0.31906565 0.38152169 1.0
C C9 1 0.00000000 0.84214290 0.00000000 1.0
C C10 1 0.39303691 0.18093435 0.61847831 1.0
C C11 1 0.10696309 0.68093435 0.38152169 1.0
|
[
6,
6,
6,
6,
6,
6
] | 6 |
[
[
0.97844862,
0.19436086,
0.34903611
],
[
0.8108531,
0.57588255,
0.40328157
],
[
0.14792826000000003,
0.81279089,
0.61648748
],
[
0.98045635,
0.19393071,
0.03174432999999999
],
[
0.81118289,
0.57555504,
0.76416436
],
[
0.14831618,
0.81240505,
0.97747424
]
] |
[
[
2.491228190798659,
0,
2.1094461414954493
],
[
1.3075472875576684,
3.423847095597518,
2.1194682220710512
],
[
0,
0,
4.24346
]
] |
[
true,
true,
true
] |
C-193915-3332-4
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.44289000
_cell_length_b 4.80614000
_cell_length_c 5.96545000
_cell_angle_alpha 119.83261000
_cell_angle_beta 101.77926000
_cell_angle_gamma 75.32721000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 58.52135988
_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 0.91865004 0.75839320 0.37564093 1
C C1 1 0.66517494 0.02130071 0.13100467 1
C C2 1 -0.19085839 0.42003938 -0.17074115 1
C C3 1 0.09208927 0.52534512 0.49134785 1
C C4 1 0.55451935 0.96472172 0.86207834 1
C C5 1 0.81523067 0.68056589 0.09795617 1
C C6 1 0.17948030 0.16731169 0.30565995 1
C C7 1 0.35305575 0.98211347 0.46798689 1
C C8 1 0.38581120 0.19522394 0.75567299 1
C C9 1 0.63679657 0.60876549 0.66978354 1
| -154.181787 | 8 | 8 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.29880935
_cell_length_b 2.44289000
_cell_length_c 5.49181114
_cell_angle_alpha 90.00000000
_cell_angle_beta 110.24774102
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C20
_cell_volume 117.04276774
_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 0.08134996 0.00000000 0.62435907 1.0
C C1 1 0.33512184 0.00000000 0.86899533 1.0
C C2 1 0.18536409 0.00000000 0.17074115 1.0
C C3 1 0.90697246 0.00000000 0.50865215 1.0
C C4 1 0.94129551 0.50000000 0.13792166 1.0
C C5 1 0.18127869 0.00000000 0.90204383 1.0
C C6 1 0.32079970 0.50000000 0.69434005 1.0
C C7 1 0.14703712 0.50000000 0.53201311 1.0
C C8 1 0.10974930 0.50000000 0.24432701 1.0
C C9 1 0.35946480 0.00000000 0.33021646 1.0
C C10 1 0.58134996 0.50000000 0.62435907 1.0
C C11 1 0.83512184 0.50000000 0.86899533 1.0
C C12 1 0.68536409 0.50000000 0.17074115 1.0
C C13 1 0.40697246 0.50000000 0.50865215 1.0
C C14 1 0.44129551 0.00000000 0.13792166 1.0
C C15 1 0.68127869 0.50000000 0.90204383 1.0
C C16 1 0.82079970 0.00000000 0.69434005 1.0
C C17 1 0.64703712 0.00000000 0.53201311 1.0
C C18 1 0.60974930 0.00000000 0.24432701 1.0
C C19 1 0.85946480 0.50000000 0.33021646 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 10 |
[
[
0.91865004,
0.7583932,
0.37564093
],
[
0.66517494,
0.02130071,
0.13100467
],
[
0.80914161,
0.42003938,
0.82925885
],
[
0.09208927,
0.52534512,
0.49134785
],
[
0.55451935,
0.96472172,
0.86207834
],
[
0.81523067,
0.68056589,
0.09795617
],
[
0.1794803,
0.16731169,
0.30565995
],
[
0.35305575,
0.98211347,
0.46798689
],
[
0.3858112,
0.19522394,
0.75567299
],
[
0.63679657,
0.60876549,
0.66978354
]
] |
[
[
2.3914460305277854,
0,
-0.4986957340632633
],
[
0.7449945492466881,
4.102141294062046,
-2.390899752131754
],
[
0,
0,
5.96545
]
] |
[
true,
true,
true
] |
C-102891-3492-38
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45434000
_cell_length_b 5.18221000
_cell_length_c 5.73866000
_cell_angle_alpha 83.05815000
_cell_angle_beta 115.40968000
_cell_angle_gamma 89.96256000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 65.33303579
_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 0.51043420 0.82744131 0.79194221 1
C C1 1 0.32245688 0.33166162 0.60432245 1
C C2 1 0.27685807 0.06257212 0.55829603 1
C C3 1 -0.09988019 0.72008782 0.68198955 1
C C4 1 0.77880952 0.87232064 0.06083985 1
C C5 1 0.66725702 0.95342383 0.44893006 1
C C6 1 0.39794099 0.90546474 0.18068141 1
C C7 1 0.85427981 0.45223932 0.63559205 1
| -154.146114 | 63 | 63 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.82048323
_cell_length_b 7.80573253
_cell_length_c 2.45434000
_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 130.66628278
_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 0.11652974 0.44502367 0.25000000 1.0
C C1 1 0.27060971 0.78672339 0.25000000 1.0
C C2 1 0.38347026 0.94502367 0.25000000 1.0
C C3 1 0.11652974 0.55497633 0.75000000 1.0
C C4 1 0.72939029 0.78672339 0.25000000 1.0
C C5 1 0.88347026 0.55497633 0.75000000 1.0
C C6 1 0.77060971 0.71327661 0.75000000 1.0
C C7 1 0.22939029 0.71327661 0.75000000 1.0
C C8 1 0.61652974 0.94502367 0.25000000 1.0
C C9 1 0.77060971 0.28672340 0.25000000 1.0
C C10 1 0.88347026 0.44502367 0.25000000 1.0
C C11 1 0.61652974 0.05497633 0.75000000 1.0
C C12 1 0.22939029 0.28672340 0.25000000 1.0
C C13 1 0.38347026 0.05497633 0.75000000 1.0
C C14 1 0.27060971 0.21327660 0.75000000 1.0
C C15 1 0.72939029 0.21327660 0.75000000 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6
] | 8 |
[
[
0.5104342,
0.82744131,
0.79194221
],
[
0.32245688,
0.33166162,
0.60432245
],
[
0.27685807,
0.06257212,
0.55829603
],
[
0.90011981,
0.72008782,
0.68198955
],
[
0.77880952,
0.87232064,
0.06083985
],
[
0.66725702,
0.95342383,
0.44893006
],
[
0.39794099,
0.90546474,
0.18068141
],
[
0.85427981,
0.45223932,
0.63559205
]
] |
[
[
2.2169140507248777,
0,
-1.0531272132551768
],
[
0.30128294424089036,
5.135390674084536,
0.6263319376617483
],
[
0,
0,
5.73866
]
] |
[
true,
true,
true
] |
C-141055-6281-54
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47964000
_cell_length_b 6.34983000
_cell_length_c 5.86874000
_cell_angle_alpha 98.25067000
_cell_angle_beta 77.73221000
_cell_angle_gamma 78.66268000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C14
_cell_volume 86.86191729
_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 0.35049645 0.40519624 0.61776466 1
C C1 1 0.78224875 0.87143694 0.28783903 1
C C2 1 0.66132141 0.26906422 0.12626549 1
C C3 1 0.95375207 0.28499934 0.53135246 1
C C4 1 0.29542585 0.94180569 0.18967726 1
C C5 1 0.61252834 0.46977762 0.02247894 1
C C6 1 0.41952367 0.94900795 0.93500945 1
C C7 1 0.61843750 0.76939928 0.71801252 1
C C8 1 0.62141029 0.93439943 0.54711644 1
C C9 1 0.87086607 0.07913161 0.90099323 1
C C10 1 0.15179179 0.50552196 0.90757720 1
C C11 1 1.18465352 0.63966399 0.71566981 1
C C12 1 0.12285281 0.21581952 0.25782993 1
C C13 1 0.00956209 0.07287632 0.63250318 1
| -154.089499 | 8 | 8 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.46946573
_cell_length_b 2.47964000
_cell_length_c 7.60531250
_cell_angle_alpha 90.00000000
_cell_angle_beta 126.56540519
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C28
_cell_volume 173.72420184
_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 0.75569269 0.00000000 0.40519624 1.0
C C1 1 0.15377586 0.50000000 0.87143694 1.0
C C2 1 0.93337627 0.00000000 0.26906422 1.0
C C3 1 0.73880034 0.50000000 0.28499934 1.0
C C4 1 0.23804112 0.00000000 0.94180569 1.0
C C5 1 0.08562624 0.00000000 0.46977762 1.0
C C6 1 0.86897615 0.50000000 0.94900795 1.0
C C7 1 0.88767028 0.50000000 0.76939928 1.0
C C8 1 0.05561840 0.50000000 0.93439943 1.0
C C9 1 0.45104609 0.50000000 0.07913161 1.0
C C10 1 0.66094928 0.00000000 0.50552196 1.0
C C11 1 0.82397399 0.00000000 0.63966399 1.0
C C12 1 0.84097170 0.50000000 0.21581952 1.0
C C13 1 0.58216347 0.50000000 0.07287632 1.0
C C14 1 0.25569269 0.50000000 0.40519624 1.0
C C15 1 0.65377586 0.00000000 0.87143694 1.0
C C16 1 0.43337627 0.50000000 0.26906422 1.0
C C17 1 0.23880034 0.00000000 0.28499934 1.0
C C18 1 0.73804112 0.50000000 0.94180569 1.0
C C19 1 0.58562624 0.50000000 0.46977762 1.0
C C20 1 0.36897615 0.00000000 0.94900795 1.0
C C21 1 0.38767028 0.00000000 0.76939928 1.0
C C22 1 0.55561840 0.00000000 0.93439943 1.0
C C23 1 0.95104609 0.00000000 0.07913161 1.0
C C24 1 0.16094928 0.50000000 0.50552196 1.0
C C25 1 0.32397399 0.50000000 0.63966399 1.0
C C26 1 0.34097170 0.00000000 0.21581952 1.0
C C27 1 0.08216347 0.00000000 0.07287632 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 14 |
[
[
0.35049645,
0.40519624,
0.61776466
],
[
0.78224875,
0.87143694,
0.28783903
],
[
0.66132141,
0.26906422,
0.12626549
],
[
0.95375207,
0.28499934,
0.53135246
],
[
0.29542585,
0.94180569,
0.18967726
],
[
0.61252834,
0.46977762,
0.02247894
],
[
0.41952367,
0.94900795,
0.93500945
],
[
0.6184375,
0.76939928,
0.71801252
],
[
0.62141029,
0.93439943,
0.54711644
],
[
0.87086607,
0.07913161,
0.90099323
],
[
0.15179179,
0.50552196,
0.9075772
],
[
0.1846535199999999,
0.63966399,
0.71566981
],
[
0.12285281,
0.21581952,
0.25782993
],
[
0.00956209,
0.07287632,
0.63250318
]
] |
[
[
2.423017865566844,
0,
0.5268766010593896
],
[
1.475593740707176,
6.108406425371542,
-0.9112272404650059
],
[
0,
0,
5.86874
]
] |
[
true,
true,
true
] |
C-102899-3014-49
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.58519000
_cell_length_b 4.61361000
_cell_length_c 4.24739000
_cell_angle_alpha 98.23741000
_cell_angle_beta 104.34400000
_cell_angle_gamma 79.49002000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 47.99971437
_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 0.48174354 0.45525879 0.18897316 1
C C1 1 0.90265718 0.92237330 0.84142574 1
C C2 1 0.87668970 0.92710952 0.17048024 1
C C3 1 0.78186239 0.20899647 0.70227124 1
C C4 1 0.29639013 0.39317929 0.82140663 1
C C5 1 0.69052091 0.17977955 0.34474075 1
C C6 1 -0.00387480 0.64003777 0.30865011 1
C C7 1 1.08804484 0.66948121 0.66673313 1
| -154.155781 | 2 | 2 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.58519000
_cell_length_b 4.24739000
_cell_length_c 4.61361000
_cell_angle_alpha 81.76259000
_cell_angle_beta 79.49002000
_cell_angle_gamma 75.65600000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 47.99971437
_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 0.09267671 0.31621674 0.03103975 1.0
C C1 1 0.51359034 0.66376416 0.49815426 1.0
C C2 1 0.48640966 0.33623584 0.50184574 1.0
C C3 1 0.39279555 0.80291866 0.78477743 1.0
C C4 1 0.90732329 0.68378326 0.96896025 1.0
C C5 1 0.30145407 0.16044915 0.75556051 1.0
C C6 1 0.60720445 0.19708134 0.21522257 1.0
C C7 1 0.69854593 0.83955085 0.24443949 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6
] | 8 |
[
[
0.48174354,
0.45525879,
0.18897316
],
[
0.90265718,
0.9223733,
0.84142574
],
[
0.8766897,
0.92710952,
0.17048024
],
[
0.78186239,
0.20899647,
0.70227124
],
[
0.29639013,
0.39317929,
0.82140663
],
[
0.69052091,
0.17977955,
0.34474075
],
[
0.9961252,
0.64003777,
0.30865011
],
[
0.08804484000000001,
0.66948121,
0.6666666666666666
]
] |
[
[
2.504598677009023,
0,
-0.6404629600723606
],
[
0.6996012543419478,
4.512096361346974,
-0.6610156903906084
],
[
0,
0,
4.24739
]
] |
[
true,
true,
true
] |
C-152599-7664-20
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.51397000
_cell_length_b 4.67930000
_cell_length_c 6.64855000
_cell_angle_alpha 49.12401000
_cell_angle_beta 82.41858000
_cell_angle_gamma 77.10717000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 57.63608446
_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 0.91385227 1.11707056 0.62190518 1
C C1 1 0.77979339 0.72890448 0.17224736 1
C C2 1 0.51253266 0.45274193 0.93341834 1
C C3 1 0.26708776 -0.08475231 1.00443973 1
C C4 1 0.42061006 0.88555589 0.78853703 1
C C5 1 0.90713038 0.47004977 0.59856586 1
C C6 1 1.06853920 0.34355484 0.85931565 1
C C7 1 0.50923810 0.19937600 0.24620169 1
C C8 1 -0.06963588 0.29501033 0.32810626 1
C C9 1 0.70298348 0.79306502 0.36404752 1
| -154.154809 | 1 | 1 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.51397000
_cell_length_b 4.67930000
_cell_length_c 5.03786369
_cell_angle_alpha 86.26325309
_cell_angle_beta 88.10140999
_cell_angle_gamma 77.10717000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 57.63608446
_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 0.08614773 0.26102426 0.62190518 1.0
C C1 1 0.22020661 0.09884816 0.17224736 1.0
C C2 1 0.48746734 0.61383973 0.93341834 1.0
C C3 1 0.73291224 0.08031258 0.00443973 1.0
C C4 1 0.57938994 0.32590708 0.78853703 1.0
C C5 1 0.09286962 0.93138437 0.59856586 1.0
C C6 1 0.93146080 0.79712951 0.85931565 1.0
C C7 1 0.49076190 0.55442231 0.24620169 1.0
C C8 1 0.06963588 0.37688341 0.32810626 1.0
C C9 1 0.29701652 0.84288746 0.36404752 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 10 |
[
[
0.91385227,
0.11707055999999993,
0.62190518
],
[
0.77979339,
0.72890448,
0.17224736
],
[
0.51253266,
0.45274193,
0.93341834
],
[
0.26708776,
0.91524769,
0.004439730000000086
],
[
0.42061006,
0.88555589,
0.78853703
],
[
0.90713038,
0.47004977,
0.59856586
],
[
0.06853920000000002,
0.34355484,
0.85931565
],
[
0.5092381,
0.199376,
0.24620169
],
[
0.93036412,
0.29501033,
0.32810626
],
[
0.70298348,
0.79306502,
0.36404752
]
] |
[
[
2.4919938208277808,
0,
0.33168050569208857
],
[
0.6457107208171127,
3.478728768743043,
3.062246284762438
],
[
0,
0,
6.64855
]
] |
[
true,
true,
true
] |
C-96682-5217-3
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25989000
_cell_length_b 4.23752000
_cell_length_c 3.63049000
_cell_angle_alpha 90.13920000
_cell_angle_beta 104.43880000
_cell_angle_gamma 130.19656000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 36.18120105
_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 0.18750976 0.10966267 0.15957714 1
C C1 1 0.18732260 0.74828619 0.15868918 1
C C2 1 0.61247372 0.32243717 0.92266647 1
C C3 1 0.40068711 0.69443951 0.54033318 1
C C4 1 0.39902876 0.37642522 0.54091243 1
C C5 1 0.61228624 0.96120933 0.92200429 1
| -154.195121 | 12 | 12 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98012255
_cell_length_b 4.23752000
_cell_length_c 3.63049000
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.17780761
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 72.36368759
_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 0.60609473 0.31947982 0.88154466 1.0
C C1 1 0.10609473 0.18052018 0.88154466 1.0
C C2 1 0.39390527 0.31947982 0.11845534 1.0
C C3 1 0.00000000 0.34129165 0.50000000 1.0
C C4 1 0.50000000 0.15870835 0.50000000 1.0
C C5 1 0.89390527 0.18052018 0.11845534 1.0
C C6 1 0.10609473 0.81947982 0.88154466 1.0
C C7 1 0.60609473 0.68052018 0.88154466 1.0
C C8 1 0.89390527 0.81947982 0.11845534 1.0
C C9 1 0.50000000 0.84129165 0.50000000 1.0
C C10 1 0.00000000 0.65870835 0.50000000 1.0
C C11 1 0.39390527 0.68052018 0.11845534 1.0
|
[
6,
6,
6,
6,
6,
6
] | 6 |
[
[
0.18750976,
0.10966267,
0.15957714
],
[
0.1873226,
0.74828619,
0.15868918
],
[
0.61247372,
0.32243717,
0.92266647
],
[
0.40068711,
0.69443951,
0.54033318
],
[
0.39902876,
0.37642522,
0.54091243
],
[
0.61228624,
0.96120933,
0.92200429
]
] |
[
[
3.15692483994724,
0,
-0.8128396933123383
],
[
-2.8267983116311273,
3.1568466969367504,
-0.01029503758809537
],
[
0,
0,
3.63049
]
] |
[
true,
true,
true
] |
C-90821-8000-23
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48527000
_cell_length_b 4.78141000
_cell_length_c 4.67829000
_cell_angle_alpha 87.77183000
_cell_angle_beta 105.38535000
_cell_angle_gamma 121.34477000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 45.44455148
_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 0.94363574 0.18109264 0.98953474 1
C C1 1 1.04578417 1.11354256 0.33104106 1
C C2 1 0.98313133 0.70635592 1.01982810 1
C C3 1 0.32140451 0.88774046 0.33394330 1
C C4 1 0.46843983 0.41982478 0.56291454 1
C C5 1 0.57010763 0.35066366 -0.09665126 1
C C6 1 0.53050340 0.82522456 0.87571986 1
C C7 1 0.19385219 0.64586302 0.56144286 1
| -154.365571 | 12 | 12 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.02127126
_cell_length_b 2.48527000
_cell_length_c 4.08357623
_cell_angle_alpha 90.00000000
_cell_angle_beta 96.91438856
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 90.88911653
_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 0.72845657 0.50000000 0.08478551 1.0
C C1 1 0.05770341 0.00000000 0.15233559 1.0
C C2 1 0.21330989 0.50000000 0.55952223 1.0
C C3 1 0.05625229 0.50000000 0.37813769 1.0
C C4 1 0.94229659 0.00000000 0.84766441 1.0
C C5 1 0.77154343 0.00000000 0.91521449 1.0
C C6 1 0.78669011 0.50000000 0.44047777 1.0
C C7 1 0.94374771 0.50000000 0.62186231 1.0
C C8 1 0.22845657 0.00000000 0.08478551 1.0
C C9 1 0.55770341 0.50000000 0.15233559 1.0
C C10 1 0.71330989 0.00000000 0.55952223 1.0
C C11 1 0.55625229 0.00000000 0.37813769 1.0
C C12 1 0.44229659 0.50000000 0.84766441 1.0
C C13 1 0.27154343 0.50000000 0.91521449 1.0
C C14 1 0.28669011 0.00000000 0.44047777 1.0
C C15 1 0.44374771 0.00000000 0.62186231 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6
] | 8 |
[
[
0.94363574,
0.18109264,
0.98953474
],
[
0.0457841699999999,
0.11354255999999996,
0.33104106
],
[
0.98313133,
0.70635592,
0.019828100000000015
],
[
0.32140451,
0.88774046,
0.3339433
],
[
0.46843983,
0.41982478,
0.56291454
],
[
0.57010763,
0.35066366,
0.90334874
],
[
0.5305034,
0.82522456,
0.87571986
],
[
0.19385219,
0.64586302,
0.56144286
]
] |
[
[
2.396206057382216,
0,
-0.6593659859780272
],
[
-2.5285190862145663,
4.053876558618674,
0.1858969236719022
],
[
0,
0,
4.67829
]
] |
[
true,
true,
true
] |
C-107746-1080-36
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43137000
_cell_length_b 4.22727000
_cell_length_c 5.96567000
_cell_angle_alpha 126.88134000
_cell_angle_beta 89.98967000
_cell_angle_gamma 106.74378000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 45.75604782
_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 0.90363198 0.63266121 0.72336474 1
C C1 1 0.82829182 0.48149761 1.15406140 1
C C2 1 0.29063752 0.40537348 -0.02945555 1
C C3 1 0.65998621 0.14537803 0.18265508 1
C C4 1 0.05481281 -0.06408149 0.43539859 1
C C5 1 0.67722864 1.17837793 0.44209864 1
C C6 1 0.07080419 -0.03121469 0.69476770 1
C C7 1 0.44289514 0.70918933 0.90719420 1
| -154.223093 | 12 | 12 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.09609099
_cell_length_b 2.43137000
_cell_length_c 5.96567000
_cell_angle_alpha 90.00000000
_cell_angle_beta 128.80540155
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 91.51211044
_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 0.96232992 0.50000000 0.71534833 1.0
C C1 1 0.53767008 0.00000000 0.28465167 1.0
C C2 1 0.07597379 0.00000000 0.46816862 1.0
C C3 1 0.20597151 0.50000000 0.25605799 1.0
C C4 1 0.31070127 0.00000000 0.00331448 1.0
C C5 1 0.18929873 0.50000000 0.99668552 1.0
C C6 1 0.29402849 0.00000000 0.74394201 1.0
C C7 1 0.92402621 0.00000000 0.53183138 1.0
C C8 1 0.46232992 0.00000000 0.71534833 1.0
C C9 1 0.03767008 0.50000000 0.28465167 1.0
C C10 1 0.57597378 0.50000000 0.46816862 1.0
C C11 1 0.70597151 0.00000000 0.25605799 1.0
C C12 1 0.81070127 0.50000000 0.00331448 1.0
C C13 1 0.68929873 0.00000000 0.99668552 1.0
C C14 1 0.79402849 0.50000000 0.74394201 1.0
C C15 1 0.42402621 0.50000000 0.53183138 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6
] | 8 |
[
[
0.90363198,
0.63266121,
0.72336474
],
[
0.82829182,
0.48149761,
0.15406140000000001
],
[
0.29063752,
0.40537348,
0.97054445
],
[
0.65998621,
0.14537803,
0.18265508
],
[
0.05481281,
0.93591851,
0.43539859
],
[
0.67722864,
0.1783779299999999,
0.44209864
],
[
0.07080419,
0.96878531,
0.6947677
],
[
0.44289514,
0.70918933,
0.9071942
]
] |
[
[
2.431369960483685,
0,
0.00043835780187249045
],
[
-1.2173866028803793,
3.154555934568129,
-2.537037320913582
],
[
0,
0,
5.96567
]
] |
[
true,
true,
true
] |
C-47660-7998-44
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.28992000
_cell_length_b 3.31116000
_cell_length_c 4.83619000
_cell_angle_alpha 77.19131000
_cell_angle_beta 77.12401000
_cell_angle_gamma 79.71676000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 49.61599230
_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 -0.16293099 0.48965426 0.02379157 1
C C1 1 0.51074309 0.81780695 1.02346788 1
C C2 1 -0.04447871 0.26292796 0.27904107 1
C C3 1 0.28122566 0.93442765 0.27931681 1
C C4 1 0.41591224 0.03468954 0.73848980 1
C C5 1 0.37030508 0.71586450 0.56491277 1
C C6 1 0.73327544 0.35224494 0.56489423 1
C C7 1 1.05251981 0.39839540 0.73840407 1
| -154.2193 | 12 | 12 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06721128
_cell_length_b 4.23061203
_cell_length_c 4.83619000
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.83092625
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 99.23425829
_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 0.22238669 0.33574985 0.37223738 1.0
C C1 1 0.22238669 0.66425015 0.37223738 1.0
C C2 1 0.27761331 0.16425015 0.62776262 1.0
C C3 1 0.27761331 0.83574985 0.62776262 1.0
C C4 1 0.66044744 0.31884587 0.08693561 1.0
C C5 1 0.33955256 0.68115413 0.91306439 1.0
C C6 1 0.33955256 0.31884587 0.91306439 1.0
C C7 1 0.66044744 0.68115413 0.08693561 1.0
C C8 1 0.72238669 0.83574985 0.37223738 1.0
C C9 1 0.72238669 0.16425015 0.37223738 1.0
C C10 1 0.77761331 0.66425015 0.62776262 1.0
C C11 1 0.77761331 0.33574985 0.62776262 1.0
C C12 1 0.16044744 0.81884587 0.08693561 1.0
C C13 1 0.83955256 0.18115413 0.91306439 1.0
C C14 1 0.83955256 0.81884587 0.91306439 1.0
C C15 1 0.16044744 0.18115413 0.08693561 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6
] | 8 |
[
[
0.83706901,
0.48965426,
0.02379157
],
[
0.51074309,
0.81780695,
0.023467880000000108
],
[
0.95552129,
0.26292796,
0.27904107
],
[
0.28122566,
0.93442765,
0.27931681
],
[
0.41591224,
0.03468954,
0.7384898
],
[
0.37030508,
0.7158645,
0.56491277
],
[
0.73327544,
0.35224494,
0.56489423
],
[
0.052519809999999945,
0.3983954,
0.73840407
]
] |
[
[
3.2071938507782454,
0,
0.7331311000975261
],
[
0.43853502007701867,
3.1988444061336603,
0.7340722356236068
],
[
0,
0,
4.83619
]
] |
[
true,
true,
true
] |
C-13915-4927-50
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47960000
_cell_length_b 2.53672000
_cell_length_c 6.26672000
_cell_angle_alpha 66.55550000
_cell_angle_beta 78.46615000
_cell_angle_gamma 89.88563000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.30148406
_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 0.68287243 0.32815804 0.41498236 1
C C1 1 -0.05630092 0.86307940 0.89092873 1
C C2 1 0.60258618 0.67143641 0.57593997 1
C C3 1 1.02526608 0.51981549 0.73015337 1
C C4 1 0.37215204 0.71926904 0.03404946 1
C C5 1 0.25325779 0.47088822 0.27242871 1
| -154.281796 | 65 | 65 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47960000
_cell_length_b 11.22495644
_cell_length_c 2.53672000
_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 70.60554750
_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 0.13041333 0.00000000 1.0
C C1 1 0.00000000 0.36958667 0.00000000 1.0
C C2 1 0.50000000 0.21089213 0.50000000 1.0
C C3 1 0.00000000 0.28910787 0.50000000 1.0
C C4 1 0.00000000 0.93994688 0.00000000 1.0
C C5 1 0.00000000 0.06005312 0.00000000 1.0
C C6 1 0.00000000 0.63041333 0.00000000 1.0
C C7 1 0.50000000 0.86958667 0.00000000 1.0
C C8 1 0.00000000 0.71089213 0.50000000 1.0
C C9 1 0.50000000 0.78910787 0.50000000 1.0
C C10 1 0.50000000 0.43994687 0.00000000 1.0
C C11 1 0.50000000 0.56005312 0.00000000 1.0
|
[
6,
6,
6,
6,
6,
6
] | 6 |
[
[
0.68287243,
0.32815804,
0.41498236
],
[
0.94369908,
0.8630794,
0.89092873
],
[
0.60258618,
0.67143641,
0.57593997
],
[
0.02526607999999997,
0.51981549,
0.73015337
],
[
0.37215204,
0.71926904,
0.03404946
],
[
0.25325779,
0.47088822,
0.27242871
]
] |
[
[
2.4295288129423973,
0,
0.49578816755012134
],
[
-0.2007894762613022,
2.3186255579754182,
1.0092608515769803
],
[
0,
0,
6.26672
]
] |
[
true,
true,
true
] |
C-50249-759-12
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46881000
_cell_length_b 4.34037000
_cell_length_c 12.08403000
_cell_angle_alpha 103.85367000
_cell_angle_beta 86.95313000
_cell_angle_gamma 90.04333000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C20
_cell_volume 125.53300105
_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 1.01394815 0.44924925 0.95720739 1
C C1 1 0.85590341 0.34497278 0.40625943 1
C C2 1 0.78351727 -0.00561983 0.66408000 1
C C3 1 0.78725329 0.89001595 0.77526694 1
C C4 1 -0.28064001 0.23974428 0.77816815 1
C C5 1 0.36309892 0.45042262 0.37861927 1
C C6 1 0.48048822 0.64571702 0.00121863 1
C C7 1 0.37904750 0.63155063 0.29340191 1
C C8 1 -0.09032711 0.23401107 0.13688157 1
C C9 1 0.28721923 0.77798177 0.82400109 1
C C10 1 0.43724311 0.73134686 0.12656288 1
C C11 1 0.29904547 -0.01912321 0.60048289 1
C C12 1 1.41707941 0.93864298 -0.04365417 1
C C13 1 0.84745477 1.03258833 0.42991299 1
C C14 1 0.91781199 0.91931220 0.17757819 1
C C15 1 0.33043998 0.98879221 0.49123001 1
C C16 1 0.40525765 0.43388751 0.17287920 1
C C17 1 0.19357672 0.41758970 0.82550546 1
C C18 1 -0.12136830 0.83377889 0.30240272 1
C C19 1 0.93162535 0.14054090 -0.00098156 1
| -154.176018 | 1 | 1 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46881000
_cell_length_b 4.34037000
_cell_length_c 11.82139672
_cell_angle_alpha 97.03060569
_cell_angle_beta 93.09869510
_cell_angle_gamma 90.04333000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C20
_cell_volume 125.53300105
_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 0.98605185 0.50795814 0.95720739 1.0
C C1 1 0.14409659 0.06128665 0.40625943 1.0
C C2 1 0.21648273 0.66969983 0.66408000 1.0
C C3 1 0.21274671 0.88525099 0.77526694 1.0
C C4 1 0.28064001 0.53842387 0.77816815 1.0
C C5 1 0.63690108 0.92819665 0.37861927 1.0
C C6 1 0.51951178 0.35550161 0.00121863 1.0
C C7 1 0.62095250 0.66185128 0.29340191 1.0
C C8 1 0.09032711 0.90287050 0.13688157 1.0
C C9 1 0.71278077 0.04601932 0.82400109 1.0
C C10 1 0.56275689 0.39521602 0.12656288 1.0
C C11 1 0.70095453 0.61960610 0.60048289 1.0
C C12 1 0.58292059 0.01770285 0.95634583 1.0
C C13 1 0.15254523 0.39732466 0.42991299 1.0
C C14 1 0.08218801 0.25826599 0.17757819 1.0
C C15 1 0.66956002 0.50243780 0.49123001 1.0
C C16 1 0.59474235 0.73899169 0.17287920 1.0
C C17 1 0.80642328 0.40791576 0.82550546 1.0
C C18 1 0.12136830 0.46862383 0.30240272 1.0
C C19 1 0.06837465 0.85847754 0.99901844 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 20 |
[
[
0.013948150000000048,
0.44924925,
0.95720739
],
[
0.85590341,
0.34497278,
0.40625943
],
[
0.78351727,
0.99438017,
0.66408
],
[
0.78725329,
0.89001595,
0.77526694
],
[
0.7193599900000001,
0.23974428,
0.77816815
],
[
0.36309892,
0.45042262,
0.37861927
],
[
0.48048822,
0.64571702,
0.00121863
],
[
0.3790475,
0.63155063,
0.29340191
],
[
0.90967289,
0.23401107,
0.13688157
],
[
0.28721923,
0.77798177,
0.82400109
],
[
0.43724311,
0.73134686,
0.12656288
],
[
0.29904547,
0.9808767899999999,
0.60048289
],
[
0.41707940999999993,
0.93864298,
0.95634583
],
[
0.84745477,
0.032588330000000054,
0.42991299
],
[
0.91781199,
0.9193122,
0.17757819
],
[
0.33043998,
0.98879221,
0.49123001
],
[
0.40525765,
0.43388751,
0.1728792
],
[
0.19357672,
0.4175897,
0.82550546
],
[
0.8786317,
0.83377889,
0.30240272
],
[
0.93162535,
0.1405409,
0.99901844
]
] |
[
[
2.4653200604094336,
0,
0.13122429593191143
],
[
0.052031380450605715,
4.2137892125680905,
-1.0392713526279804
],
[
0,
0,
12.08403
]
] |
[
true,
true,
true
] |
C-145311-9710-32
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.42704000
_cell_length_b 4.74076000
_cell_length_c 4.73074000
_cell_angle_alpha 72.35192000
_cell_angle_beta 43.64019000
_cell_angle_gamma 65.28497000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 48.18387096
_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 0.09245077 0.80065478 0.06385707 1
C C1 1 0.40819957 0.83075247 0.41189390 1
C C2 1 0.53567456 0.33082654 0.28357779 1
C C3 1 0.17725331 0.63456259 0.78405505 1
C C4 1 1.04877946 0.13478599 0.91181236 1
C C5 1 0.49295355 0.66495582 0.13208307 1
C C6 1 0.06080692 0.16490641 0.56332464 1
C C7 1 0.52372646 0.30050551 0.63184363 1
| -154.186906 | 14 | 14 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.42704000
_cell_length_b 3.26481486
_cell_length_c 4.74076000
_cell_angle_alpha 90.00000000
_cell_angle_beta 114.71503000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 48.18391950
_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 0.23391186 0.03411300 0.06787418 1.0
C C1 1 0.57012623 0.68607617 0.09797187 1.0
C C2 1 0.57012623 0.81392383 0.59797187 1.0
C C3 1 0.42987377 0.31392383 0.90202813 1.0
C C4 1 0.42987377 0.18607617 0.40202813 1.0
C C5 1 0.76608814 0.96588700 0.93212582 1.0
C C6 1 0.76608814 0.53411300 0.43212582 1.0
C C7 1 0.23391186 0.46588700 0.56787418 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6
] | 8 |
[
[
0.09245077,
0.80065478,
0.06385707
],
[
0.40819957,
0.83075247,
0.4118939
],
[
0.53567456,
0.33082654,
0.28357779
],
[
0.17725331,
0.63456259,
0.78405505
],
[
0.04877946,
0.13478599,
0.91181236
],
[
0.49295355,
0.66495582,
0.13208307
],
[
0.06080692,
0.16490641,
0.56332464
],
[
0.52372646,
0.30050551,
0.63184363
]
] |
[
[
2.365094008923197,
0,
2.4801075562474297
],
[
1.3649849577752096,
4.306497496685407,
1.4372545890306736
],
[
0,
0,
4.73074
]
] |
[
true,
true,
true
] |
C-107756-3646-26
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47864000
_cell_length_b 3.98994000
_cell_length_c 8.42283000
_cell_angle_alpha 103.57354000
_cell_angle_beta 63.74847000
_cell_angle_gamma 89.99917000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 72.10388291
_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 0.96873068 0.11115177 0.97973033 1
C C1 1 -0.09498080 0.77477718 0.68881064 1
C C2 1 0.77803215 0.85795664 0.10883473 1
C C3 1 0.83639969 1.00709720 0.40291012 1
C C4 1 0.77857346 0.49151797 0.10868994 1
C C5 1 0.48763322 0.08084542 0.30204505 1
C C6 1 0.48698823 0.45909642 0.30232272 1
C C7 1 0.53733582 0.23094565 0.60115348 1
C C8 1 0.83564387 0.63225941 0.40330132 1
C C9 1 0.53568390 0.60344863 0.60232192 1
C C10 1 0.64131571 0.05199060 0.86452090 1
C C11 1 0.90800595 0.14446480 0.68691295 1
| -154.164423 | 44 | 44 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47864000
_cell_length_b 3.98994000
_cell_length_c 14.58177553
_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 144.20829014
_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 0.50000000 0.00000000 0.42819134 1.0
C C1 1 0.00000000 0.80908526 0.28273149 1.0
C C2 1 0.00000000 0.18225267 0.99274354 1.0
C C3 1 0.50000000 0.18435554 0.13978123 1.0
C C4 1 0.00000000 0.81774733 0.99274354 1.0
C C5 1 0.00000000 0.30853629 0.08934870 1.0
C C6 1 0.00000000 0.69146371 0.08934870 1.0
C C7 1 0.50000000 0.30908231 0.23890291 1.0
C C8 1 0.50000000 0.81564446 0.13978123 1.0
C C9 1 0.50000000 0.69091769 0.23890291 1.0
C C10 1 0.00000000 0.00000000 0.37058662 1.0
C C11 1 0.00000000 0.19091474 0.28273149 1.0
C C12 1 0.00000000 0.50000000 0.92819134 1.0
C C13 1 0.50000000 0.30908526 0.78273149 1.0
C C14 1 0.50000000 0.68225267 0.49274354 1.0
C C15 1 0.00000000 0.68435554 0.63978123 1.0
C C16 1 0.50000000 0.31774733 0.49274354 1.0
C C17 1 0.50000000 0.80853629 0.58934870 1.0
C C18 1 0.50000000 0.19146371 0.58934870 1.0
C C19 1 0.00000000 0.80908231 0.73890291 1.0
C C20 1 0.00000000 0.31564446 0.63978123 1.0
C C21 1 0.00000000 0.19091769 0.73890291 1.0
C C22 1 0.50000000 0.50000000 0.87058662 1.0
C C23 1 0.50000000 0.69091474 0.78273149 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 12 |
[
[
0.96873068,
0.11115177,
0.97973033
],
[
0.9050192,
0.77477718,
0.68881064
],
[
0.77803215,
0.85795664,
0.10883473
],
[
0.83639969,
0.007097200000000026,
0.40291012
],
[
0.77857346,
0.49151797,
0.10868994
],
[
0.48763322,
0.08084542,
0.30204505
],
[
0.48698823,
0.45909642,
0.30232272
],
[
0.53733582,
0.23094565,
0.60115348
],
[
0.83564387,
0.63225941,
0.40330132
],
[
0.5356839,
0.60344863,
0.60232192
],
[
0.64131571,
0.0519906,
0.8645209
],
[
0.90800595,
0.1444648,
0.68691295
]
] |
[
[
2.2229953768743336,
0,
1.0963338013558368
],
[
0.4618827672532317,
3.8508983769172986,
-0.9364118770980034
],
[
0,
0,
8.42283
]
] |
[
true,
true,
true
] |
C-145335-4867-29
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43207000
_cell_length_b 4.20078000
_cell_length_c 5.98099000
_cell_angle_alpha 79.24907000
_cell_angle_beta 73.34616000
_cell_angle_gamma 89.77867000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 57.43471258
_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 0.54867176 0.30816087 0.12297738 1
C C1 1 0.54948161 -0.02468764 1.12276416 1
C C2 1 0.04871273 0.80820129 0.12285066 1
C C3 1 0.21198507 0.67770359 0.62727229 1
C C4 1 0.71202728 0.17771077 0.62723849 1
C C5 1 1.04947430 0.47529921 1.12285198 1
C C6 1 0.21277444 0.34480469 0.62719316 1
C C7 1 0.71280602 0.84484202 0.62711099 1
| -154.439358 | 2 | 2 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42294166
_cell_length_b 2.43107224
_cell_length_c 5.72946734
_cell_angle_alpha 83.89086621
_cell_angle_beta 78.89465821
_cell_angle_gamma 60.13778752
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C4
_cell_volume 28.71735629
_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 0.31372785 0.89751084 0.75211903 1.0
C C1 1 0.98006685 0.56531531 0.75222498 1.0
C C2 1 0.01993315 0.43468469 0.24777502 1.0
C C3 1 0.68627215 0.10248916 0.24788097 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6
] | 8 |
[
[
0.54867176,
0.30816087,
0.12297738
],
[
0.54948161,
0.97531236,
0.12276416000000001
],
[
0.04871273,
0.80820129,
0.12285066
],
[
0.21198507,
0.67770359,
0.62727229
],
[
0.71202728,
0.17771077,
0.62723849
],
[
0.04947429999999997,
0.47529921,
0.12285198000000008
],
[
0.21277444,
0.34480469,
0.62719316
],
[
0.71280602,
0.84484202,
0.62711099
]
] |
[
[
2.330053648176483,
0,
0.6970039322123389
],
[
-0.217469537538643,
4.121311636281553,
0.7836134284792393
],
[
0,
0,
5.98099
]
] |
[
true,
true,
true
] |
C-193960-2739-37
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48092000
_cell_length_b 3.68918000
_cell_length_c 4.84156000
_cell_angle_alpha 111.45774000
_cell_angle_beta 104.86510000
_cell_angle_gamma 109.65623000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.00643878
_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 0.98295625 0.83181269 0.98141023 1
C C1 1 0.00697912 0.17652708 0.68462323 1
C C2 1 0.02312770 0.41552315 0.47774265 1
C C3 1 0.73189169 0.70276191 0.60822789 1
C C4 1 0.70875222 0.35872452 0.90620062 1
C C5 1 0.69309092 1.11967654 0.11263628 1
| -154.311771 | 12 | 12 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.94840671
_cell_length_b 2.48092000
_cell_length_c 4.22106878
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.80741671
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 70.01288626
_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 0.43894111 0.00000000 0.31340883 1.0
C C1 1 0.25969180 0.50000000 0.61019583 1.0
C C2 1 0.48263013 0.50000000 0.81707641 1.0
C C3 1 0.06105889 0.50000000 0.68659117 1.0
C C4 1 0.24030820 0.00000000 0.38980417 1.0
C C5 1 0.01736987 0.00000000 0.18292359 1.0
C C6 1 0.93894111 0.50000000 0.31340883 1.0
C C7 1 0.75969180 0.00000000 0.61019583 1.0
C C8 1 0.98263013 0.00000000 0.81707641 1.0
C C9 1 0.56105889 0.00000000 0.68659117 1.0
C C10 1 0.74030820 0.50000000 0.38980417 1.0
C C11 1 0.51736987 0.50000000 0.18292359 1.0
|
[
6,
6,
6,
6,
6,
6
] | 6 |
[
[
0.98295625,
0.83181269,
0.98141023
],
[
0.00697912,
0.17652708,
0.68462323
],
[
0.0231277,
0.41552315,
0.47774265
],
[
0.73189169,
0.70276191,
0.60822789
],
[
0.70875222,
0.35872452,
0.90620062
],
[
0.69309092,
0.11967653999999994,
0.11263628
]
] |
[
[
2.3978898712763814,
0,
-0.6364654048965563
],
[
-1.6421302230192834,
3.015319806955237,
-1.3495569142611463
],
[
0,
0,
4.84156
]
] |
[
true,
true,
true
] |
C-172951-5413-50
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20316000
_cell_length_b 4.30541000
_cell_length_c 4.55819000
_cell_angle_alpha 100.45914000
_cell_angle_beta 88.77293000
_cell_angle_gamma 59.48067000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 69.24681302
_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 0.80571122 0.03722376 0.39620992 1
C C1 1 0.90044608 0.47519941 0.84741466 1
C C2 1 -0.06836011 1.00659559 0.07393526 1
C C3 1 0.46062580 0.02558768 0.42222832 1
C C4 1 0.97883012 0.75596556 0.83361837 1
C C5 1 0.12445758 0.36187006 0.36041803 1
C C6 1 0.45260741 0.73456728 0.48533486 1
C C7 1 0.01210032 0.28658965 0.06124022 1
C C8 1 0.78810466 0.39914831 0.54794784 1
C C9 1 1.10748481 0.72343469 0.51194102 1
| -154.070482 | 2 | 2 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20316000
_cell_length_b 4.22178031
_cell_length_c 4.55819000
_cell_angle_alpha 101.91443102
_cell_angle_beta 88.77293000
_cell_angle_gamma 118.53534516
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 69.24681302
_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 0.00600774 0.65689453 0.44213445 1.0
C C1 1 0.53871825 0.09487018 0.89333919 1.0
C C2 1 0.10130824 0.62626636 0.11985979 1.0
C C3 1 0.64928624 0.64525845 0.46815285 1.0
C C4 1 0.89869176 0.37373364 0.88014021 1.0
C C5 1 0.64940040 0.98154083 0.40634256 1.0
C C6 1 0.35071376 0.35474155 0.53184715 1.0
C C7 1 0.46128175 0.90512982 0.10666081 1.0
C C8 1 0.35059960 0.01845917 0.59365744 1.0
C C9 1 0.99399226 0.34310547 0.55786555 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 10 |
[
[
0.80571122,
0.03722376,
0.39620992
],
[
0.90044608,
0.47519941,
0.84741466
],
[
0.93163989,
0.0065955900000000955,
0.07393526
],
[
0.4606258,
0.02558768,
0.42222832
],
[
0.97883012,
0.75596556,
0.83361837
],
[
0.12445758,
0.36187006,
0.36041803
],
[
0.45260741,
0.73456728,
0.48533486
],
[
0.01210032,
0.28658965,
0.06124022
],
[
0.78810466,
0.39914831,
0.54794784
],
[
0.1074848100000001,
0.72343469,
0.51194102
]
] |
[
[
4.202196120510153,
0,
0.09000972374924922
],
[
2.203654853758948,
3.6151893500244334,
-0.7815795014421384
],
[
0,
0,
4.55819
]
] |
[
true,
true,
true
] |
C-136204-3885-34
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42703000
_cell_length_b 4.87885000
_cell_length_c 4.22957000
_cell_angle_alpha 87.61267000
_cell_angle_beta 89.97962000
_cell_angle_gamma 60.18372000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.40338657
_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 -0.05040605 0.43901766 0.84496811 1
C C1 1 0.36190856 1.02823443 0.25475255 1
C C2 1 0.36725900 0.52195168 0.33827460 1
C C3 1 0.01890067 0.87124157 0.27670733 1
C C4 1 0.42643477 0.46255159 0.68790482 1
C C5 1 1.01140455 0.37808627 0.19426389 1
| -154.314237 | 63 | 63 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83916088
_cell_length_b 6.12531202
_cell_length_c 2.42703000
_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 86.80681108
_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 0.29565501 0.78388804 0.25000000 1.0
C C1 1 0.20434499 0.28388804 0.25000000 1.0
C C2 1 0.00000000 0.57200830 0.75000000 1.0
C C3 1 0.79565501 0.71611196 0.75000000 1.0
C C4 1 0.20434499 0.71611196 0.75000000 1.0
C C5 1 0.00000000 0.42799170 0.25000000 1.0
C C6 1 0.79565501 0.28388804 0.25000000 1.0
C C7 1 0.70434499 0.78388804 0.25000000 1.0
C C8 1 0.50000000 0.07200830 0.75000000 1.0
C C9 1 0.29565501 0.21611196 0.75000000 1.0
C C10 1 0.70434499 0.21611196 0.75000000 1.0
C C11 1 0.50000000 0.92799170 0.25000000 1.0
|
[
6,
6,
6,
6,
6,
6
] | 6 |
[
[
0.94959395,
0.43901766,
0.84496811
],
[
0.36190856,
0.02823442999999992,
0.25475255
],
[
0.367259,
0.52195168,
0.3382746
],
[
0.01890067,
0.87124157,
0.27670733
],
[
0.42643477,
0.46255159,
0.68790482
],
[
0.011404549999999958,
0.37808627,
0.19426389
]
] |
[
[
2.427029846464701,
0,
0.0008632899452166165
],
[
2.425792138949021,
4.228168464883628,
0.20322709877562317
],
[
0,
0,
4.22957
]
] |
[
true,
true,
true
] |
C-13673-3188-4
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48623000
_cell_length_b 2.48661000
_cell_length_c 7.03081000
_cell_angle_alpha 89.99935000
_cell_angle_beta 89.99858000
_cell_angle_gamma 89.99535000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 43.46646668
_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 1.02363206 0.51251080 0.23419733 1
C C1 1 1.02357784 0.01249653 0.35901064 1
C C2 1 0.52357784 0.51249653 0.10901064 1
C C3 1 0.52363206 1.01251080 0.48419733 1
C C4 1 0.52363206 0.01251080 -0.01580267 1
C C5 1 0.52357784 0.51249653 0.60901064 1
C C6 1 0.02363206 0.51251080 0.73419733 1
C C7 1 0.02357784 1.01249653 0.85901064 1
| -154.541365 | 227 | 227 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.51602093
_cell_length_b 3.51602093
_cell_length_c 3.51602093
_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 43.46646828
_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,
6
] | 8 |
[
[
0.023632059999999955,
0.5125108,
0.23419733
],
[
0.02357783999999996,
0.01249653,
0.35901064
],
[
0.52357784,
0.51249653,
0.10901064
],
[
0.52363206,
0.012510800000000044,
0.48419733
],
[
0.52363206,
0.0125108,
0.98419733
],
[
0.52357784,
0.51249653,
0.60901064
],
[
0.02363206,
0.5125108,
0.73419733
],
[
0.02357784,
0.01249652999999995,
0.85901064
]
] |
[
[
2.4862299992364405,
0,
0.00006161791722931315
],
[
0.00020180712316585368,
2.4866099916509024,
0.00002820969561246484
],
[
0,
0,
7.03081
]
] |
[
true,
true,
true
] |
C-145397-8330-4
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.51142000
_cell_length_b 4.69411000
_cell_length_c 7.47172000
_cell_angle_alpha 112.57933000
_cell_angle_beta 104.34321000
_cell_angle_gamma 107.29547000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 70.81028319
_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 0.36009813 0.10103986 0.71981398 1
C C1 1 0.40307156 0.76762234 0.37019068 1
C C2 1 1.11667992 0.59217450 0.91822624 1
C C3 1 0.72003496 0.38540876 0.44636114 1
C C4 1 0.48134987 0.47621785 0.77110730 1
C C5 1 0.84731904 0.28825703 0.96096735 1
C C6 1 0.72030716 0.54449127 0.30198580 1
C C7 1 0.47117673 1.01741255 0.29664214 1
C C8 1 0.42424244 0.25755670 0.07173669 1
C C9 1 0.36206460 0.94540072 0.09659210 1
C C10 1 0.65710782 -0.10131628 0.61167534 1
C C11 1 0.39659878 0.53407041 0.58520943 1
| -154.119756 | 1 | 1 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.51142000
_cell_length_b 4.61868428
_cell_length_c 6.39751974
_cell_angle_alpha 96.25027285
_cell_angle_beta 96.59811148
_cell_angle_gamma 103.98086321
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 70.81028319
_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 0.74094173 0.38122588 0.28018602 1.0
C C1 1 0.36455078 0.39743166 0.62980932 1.0
C C2 1 0.47549458 0.67394826 0.08177376 1.0
C C3 1 0.66537380 0.93904762 0.55363886 1.0
C C4 1 0.99486798 0.70511055 0.22889270 1.0
C C5 1 0.44093799 0.32728968 0.03903265 1.0
C C6 1 0.82418411 0.24250547 0.69801420 1.0
C C7 1 0.54623582 0.72077041 0.70335786 1.0
C C8 1 0.83331426 0.18582001 0.92826331 1.0
C C9 1 0.58333612 0.84880862 0.90340790 1.0
C C10 1 0.24157590 0.28700838 0.38832466 1.0
C C11 1 0.13747163 0.94886098 0.41479057 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 12 |
[
[
0.36009813,
0.10103986,
0.71981398
],
[
0.40307156,
0.76762234,
0.37019068
],
[
0.11667991999999994,
0.5921745,
0.91822624
],
[
0.72003496,
0.38540876,
0.44636114
],
[
0.48134987,
0.47621785,
0.7711073
],
[
0.84731904,
0.28825703,
0.96096735
],
[
0.72030716,
0.54449127,
0.3019858
],
[
0.47117673,
0.01741254999999997,
0.29664214
],
[
0.42424244,
0.2575567,
0.07173669
],
[
0.3620646,
0.94540072,
0.0965921
],
[
0.65710782,
0.89868372,
0.61167534
],
[
0.39659878,
0.53407041,
0.58520943
]
] |
[
[
2.4331369789390944,
0,
-0.6221534040083192
],
[
-1.9013201374816469,
3.8950154395661056,
-1.8023609939322447
],
[
0,
0,
7.47172
]
] |
[
true,
true,
true
] |
C-56510-2784-15
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.62547000
_cell_length_b 4.81655000
_cell_length_c 5.68010000
_cell_angle_alpha 89.83078000
_cell_angle_beta 87.20453000
_cell_angle_gamma 112.11598000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 91.75582390
_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 0.08917716 0.64232938 0.12695335 1
C C1 1 0.52988659 0.14172406 0.12651667 1
C C2 1 0.93427600 0.33262935 0.12696844 1
C C3 1 0.09589550 0.62934602 0.62104157 1
C C4 1 0.15432685 0.12847591 0.62156964 1
C C5 1 0.53599689 0.12855080 0.62118846 1
C C6 1 0.50073483 0.82008499 0.62154561 1
C C7 1 0.14810637 0.14149523 0.12695399 1
C C8 1 0.88200269 0.81996640 0.62135861 1
C C9 1 0.49379716 0.83359095 1.12662644 1
C C10 1 0.87512867 0.83340034 1.12670299 1
C C11 1 0.94098330 0.31946427 0.62102182 1
| -154.156082 | 2 | 2 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.62547000
_cell_length_b 4.81608890
_cell_length_c 5.68010000
_cell_angle_alpha 87.72662001
_cell_angle_beta 87.20453000
_cell_angle_gamma 67.89752255
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 91.75582390
_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 0.41266437 0.16143255 0.75296577 1.0
C C1 1 0.35397912 0.66082724 0.75252908 1.0
C C2 1 0.56746324 0.85173252 0.75298086 1.0
C C3 1 0.43253676 0.14826748 0.24701914 1.0
C C4 1 0.99166753 0.64757909 0.24758206 1.0
C C5 1 0.37326268 0.64765397 0.24720088 1.0
C C6 1 0.64602088 0.33917276 0.24747092 1.0
C C7 1 0.97242773 0.66059840 0.75296641 1.0
C C8 1 0.02757227 0.33940160 0.24703359 1.0
C C9 1 0.62673732 0.35234603 0.75279912 1.0
C C10 1 0.00833247 0.35242091 0.75241794 1.0
C C11 1 0.58733563 0.83856745 0.24703423 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 12 |
[
[
0.08917716,
0.64232938,
0.12695335
],
[
0.52988659,
0.14172406,
0.12651667
],
[
0.934276,
0.33262935,
0.12696844
],
[
0.0958955,
0.62934602,
0.62104157
],
[
0.15432685,
0.12847591,
0.62156964
],
[
0.53599689,
0.1285508,
0.62118846
],
[
0.50073483,
0.82008499,
0.62154561
],
[
0.14810637,
0.14149523,
0.12695399
],
[
0.88200269,
0.8199664,
0.62135861
],
[
0.49379716,
0.83359095,
0.1266264399999999
],
[
0.87512867,
0.83340034,
0.12670299000000007
],
[
0.9409833,
0.31946427,
0.62102182
]
] |
[
[
3.621155677826961,
0,
0.17681707451929057
],
[
-1.8162026310811943,
4.460981903497993,
0.014225400422017784
],
[
0,
0,
5.6801
]
] |
[
true,
true,
true
] |
C-50233-3274-32
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48121000
_cell_length_b 6.01508000
_cell_length_c 8.72311000
_cell_angle_alpha 81.91184000
_cell_angle_beta 81.80666000
_cell_angle_gamma 65.61127000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C18
_cell_volume 116.87707216
_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 1.01824617 0.86536309 0.89517589 1
C C1 1 -0.46416880 0.71662931 0.14891553 1
C C2 1 0.66097457 0.08841313 0.15285739 1
C C3 1 0.75637461 0.14746782 0.85341086 1
C C4 1 0.77644442 0.44524737 0.21319706 1
C C5 1 0.34196426 0.67992491 0.61538650 1
C C6 1 0.62577874 0.42728682 0.55203488 1
C C7 1 0.81306291 0.18119719 0.66656732 1
C C8 1 0.86212834 0.53482414 0.86693663 1
C C9 1 0.46235881 0.05338453 0.62397732 1
C C10 1 0.29243114 0.64270794 0.78913284 1
C C11 1 0.10500015 0.26539077 0.92005203 1
C C12 1 0.71244065 0.82365179 0.58600752 1
C C13 1 0.18597712 0.41357964 0.45954386 1
C C14 1 0.59394974 0.75069163 0.97202321 1
C C15 1 0.88529459 0.84709553 0.18712220 1
C C16 1 0.25949647 0.41570028 0.30679989 1
C C17 1 0.04703942 0.22558631 0.10741647 1
| -154.092036 | 8 | 8 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 17.26814376
_cell_length_b 2.48121000
_cell_length_c 5.47832434
_cell_angle_alpha 90.00000000
_cell_angle_beta 95.20936578
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C36
_cell_volume 233.75417761
_cell_formula_units_Z 36
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.27878515 0.50000000 0.13463691 1.0
C C1 1 0.90565497 0.50000000 0.28337069 1.0
C C2 1 0.90762590 0.00000000 0.91158687 1.0
C C3 1 0.25790263 0.50000000 0.85253218 1.0
C C4 1 0.93779574 0.50000000 0.55475263 1.0
C C5 1 0.13889046 0.50000000 0.32007509 1.0
C C6 1 0.10721464 0.50000000 0.57271318 1.0
C C7 1 0.16448087 0.50000000 0.81880281 1.0
C C8 1 0.26466552 0.00000000 0.46517586 1.0
C C9 1 0.14318586 0.00000000 0.94661547 1.0
C C10 1 0.22576363 0.50000000 0.35729206 1.0
C C11 1 0.29122322 0.00000000 0.73460923 1.0
C C12 1 0.12420096 0.00000000 0.17634821 1.0
C C13 1 0.06096914 0.00000000 0.58642036 1.0
C C14 1 0.31720881 0.00000000 0.24930837 1.0
C C15 1 0.92475831 0.00000000 0.15290447 1.0
C C16 1 0.98459715 0.00000000 0.58429972 1.0
C C17 1 0.88490544 0.50000000 0.77441369 1.0
C C18 1 0.77878515 0.00000000 0.13463691 1.0
C C19 1 0.40565497 0.00000000 0.28337069 1.0
C C20 1 0.40762590 0.50000000 0.91158687 1.0
C C21 1 0.75790263 0.00000000 0.85253218 1.0
C C22 1 0.43779574 0.00000000 0.55475263 1.0
C C23 1 0.63889046 0.00000000 0.32007509 1.0
C C24 1 0.60721464 0.00000000 0.57271318 1.0
C C25 1 0.66448087 0.00000000 0.81880281 1.0
C C26 1 0.76466552 0.50000000 0.46517586 1.0
C C27 1 0.64318586 0.50000000 0.94661547 1.0
C C28 1 0.72576362 0.00000000 0.35729206 1.0
C C29 1 0.79122322 0.50000000 0.73460923 1.0
C C30 1 0.62420096 0.50000000 0.17634821 1.0
C C31 1 0.56096914 0.50000000 0.58642036 1.0
C C32 1 0.81720881 0.50000000 0.24930837 1.0
C C33 1 0.42475831 0.50000000 0.15290447 1.0
C C34 1 0.48459715 0.50000000 0.58429972 1.0
C C35 1 0.38490544 0.00000000 0.77441369 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 18 |
[
[
0.01824617000000006,
0.86536309,
0.89517589
],
[
0.5358312000000001,
0.71662931,
0.14891553
],
[
0.66097457,
0.08841313,
0.15285739
],
[
0.75637461,
0.14746782,
0.85341086
],
[
0.77644442,
0.44524737,
0.21319706
],
[
0.34196426,
0.67992491,
0.6153865
],
[
0.62577874,
0.42728682,
0.55203488
],
[
0.81306291,
0.18119719,
0.66656732
],
[
0.86212834,
0.53482414,
0.86693663
],
[
0.46235881,
0.05338453,
0.62397732
],
[
0.29243114,
0.64270794,
0.78913284
],
[
0.10500015,
0.26539077,
0.92005203
],
[
0.71244065,
0.82365179,
0.58600752
],
[
0.18597712,
0.41357964,
0.45954386
],
[
0.59394974,
0.75069163,
0.97202321
],
[
0.88529459,
0.84709553,
0.1871222
],
[
0.25949647,
0.41570028,
0.30679989
],
[
0.04703942,
0.22558631,
0.10741647
]
] |
[
[
2.455883801365476,
0,
0.35360686968816085
],
[
2.387539021917773,
5.455695966938492,
0.8463015665535465
],
[
0,
0,
8.72311
]
] |
[
true,
true,
true
] |
C-107727-1562-49
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.61588000
_cell_length_b 4.82264000
_cell_length_c 5.79560000
_cell_angle_alpha 126.39086000
_cell_angle_beta 91.17698000
_cell_angle_gamma 111.29452000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 71.95076352
_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 0.44375405 -0.08759232 0.19803581 1
C C1 1 0.30295512 0.22495613 0.36470567 1
C C2 1 1.08987815 0.10309834 0.70577603 1
C C3 1 0.25236540 0.74939970 0.87604185 1
C C4 1 0.42707205 0.43379127 0.24447383 1
C C5 1 0.38589405 0.43412483 0.69381136 1
C C6 1 -0.15020221 0.91288677 0.21907512 1
C C7 1 0.39210464 1.10310839 0.90147324 1
C C8 1 0.87603002 0.74929766 0.37787886 1
C C9 1 0.83063449 0.28211961 0.89323339 1
C C10 1 0.15206278 0.58518848 0.20842943 1
C C11 1 0.81223377 0.58570864 0.88174701 1
| -154.272065 | 5 | 5 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.76776598
_cell_length_b 6.86822951
_cell_length_c 3.61588000
_cell_angle_alpha 90.00000000
_cell_angle_beta 121.11045560
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C24
_cell_volume 143.90158372
_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 0.51028011 0.29168408 0.30749779 1.0
C C1 1 0.50000000 0.13540985 0.00000000 1.0
C C2 1 0.09788522 0.19633875 0.44588167 1.0
C C3 1 0.25077008 0.87318807 0.43810309 1.0
C C4 1 0.22453389 0.53099228 0.24437777 1.0
C C5 1 0.27546611 0.03099228 0.75562223 1.0
C C6 1 0.48971989 0.29168408 0.69250221 1.0
C C7 1 0.90211478 0.19633875 0.55411833 1.0
C C8 1 0.24922992 0.37318807 0.56189691 1.0
C C9 1 0.00000000 0.10682811 0.00000000 1.0
C C10 1 0.33627689 0.45529368 0.00541289 1.0
C C11 1 0.16372311 0.95529368 0.99458711 1.0
C C12 1 0.01028011 0.79168408 0.30749779 1.0
C C13 1 0.00000000 0.63540985 0.00000000 1.0
C C14 1 0.59788522 0.69633875 0.44588167 1.0
C C15 1 0.75077008 0.37318807 0.43810309 1.0
C C16 1 0.72453389 0.03099228 0.24437777 1.0
C C17 1 0.77546611 0.53099228 0.75562223 1.0
C C18 1 0.98971989 0.79168408 0.69250221 1.0
C C19 1 0.40211478 0.69633875 0.55411833 1.0
C C20 1 0.74922992 0.87318807 0.56189691 1.0
C C21 1 0.50000000 0.60682811 0.00000000 1.0
C C22 1 0.83627689 0.95529368 0.00541289 1.0
C C23 1 0.66372311 0.45529368 0.99458711 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 12 |
[
[
0.44375405,
0.91240768,
0.19803581
],
[
0.30295512,
0.22495613,
0.36470567
],
[
0.0898781500000001,
0.10309834,
0.70577603
],
[
0.2523654,
0.7493997,
0.87604185
],
[
0.42707205,
0.43379127,
0.24447383
],
[
0.38589405,
0.43412483,
0.69381136
],
[
0.84979779,
0.91288677,
0.21907512
],
[
0.39210464,
0.10310839000000005,
0.90147324
],
[
0.87603002,
0.74929766,
0.37787886
],
[
0.83063449,
0.28211961,
0.89323339
],
[
0.15206278,
0.58518848,
0.20842943
],
[
0.81223377,
0.58570864,
0.88174701
]
] |
[
[
3.615117110490781,
0,
-0.0742728203099168
],
[
-1.8105538367609249,
3.4341134025653317,
-2.8612264000095227
],
[
0,
0,
5.7956
]
] |
[
true,
true,
true
] |
C-113072-9570-58
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47290000
_cell_length_b 5.30984000
_cell_length_c 7.71054000
_cell_angle_alpha 98.11688000
_cell_angle_beta 80.72325000
_cell_angle_gamma 89.98859000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 98.89234210
_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 0.22208850 0.09705698 0.42444773 1
C C1 1 0.62491177 0.76777511 0.61687575 1
C C2 1 0.33712899 0.98568842 0.19477609 1
C C3 1 0.69915606 0.95466933 0.47197247 1
C C4 1 0.32064970 0.71570496 0.23015516 1
C C5 1 0.87801833 0.33673372 0.11431205 1
C C6 1 1.07457154 0.43733797 0.71577585 1
C C7 1 0.54605460 0.32622890 0.77276326 1
C C8 1 1.06767437 0.73770082 0.72863171 1
C C9 1 0.37277672 0.46158572 0.12593830 1
C C10 1 0.51490898 0.10900637 0.83801232 1
C C11 1 -0.23331584 0.71411764 0.34006498 1
C C12 1 0.70124013 0.53063502 0.47125168 1
C C13 1 0.88392012 0.05529336 0.09974604 1
C C14 1 -0.00889833 -0.02064973 0.88389124 1
C C15 1 0.18646595 0.38190111 0.50097495 1
| -154.091827 | 8 | 8 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.21939654
_cell_length_b 2.47290000
_cell_length_c 5.30984000
_cell_angle_alpha 90.00000000
_cell_angle_beta 98.22705603
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C32
_cell_volume 197.78476712
_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 0.35346377 0.00000000 0.90294302 1.0
C C1 1 0.25724976 0.50000000 0.23222489 1.0
C C2 1 0.46829959 0.00000000 0.01431158 1.0
C C3 1 0.32970140 0.50000000 0.04533067 1.0
C C4 1 0.45061006 0.00000000 0.28429504 1.0
C C5 1 0.50853161 0.50000000 0.66326628 1.0
C C6 1 0.20779971 0.00000000 0.56266203 1.0
C C7 1 0.17930600 0.50000000 0.67377110 1.0
C C8 1 0.20137178 0.00000000 0.26229918 1.0
C C9 1 0.50271849 0.00000000 0.53841428 1.0
C C10 1 0.14668147 0.50000000 0.89099363 1.0
C C11 1 0.39565515 0.50000000 0.28588236 1.0
C C12 1 0.33006179 0.50000000 0.46936498 1.0
C C13 1 0.51581462 0.50000000 0.94470664 1.0
C C14 1 0.12374201 0.00000000 0.02064973 1.0
C C15 1 0.31520016 0.00000000 0.61809889 1.0
C C16 1 0.85346377 0.50000000 0.90294302 1.0
C C17 1 0.75724976 0.00000000 0.23222489 1.0
C C18 1 0.96829959 0.50000000 0.01431158 1.0
C C19 1 0.82970140 0.00000000 0.04533067 1.0
C C20 1 0.95061006 0.50000000 0.28429504 1.0
C C21 1 0.00853161 0.00000000 0.66326628 1.0
C C22 1 0.70779971 0.50000000 0.56266203 1.0
C C23 1 0.67930600 0.00000000 0.67377110 1.0
C C24 1 0.70137178 0.50000000 0.26229918 1.0
C C25 1 0.00271849 0.50000000 0.53841428 1.0
C C26 1 0.64668147 0.00000000 0.89099363 1.0
C C27 1 0.89565515 0.00000000 0.28588236 1.0
C C28 1 0.83006179 0.00000000 0.46936498 1.0
C C29 1 0.01581462 0.00000000 0.94470664 1.0
C C30 1 0.62374201 0.50000000 0.02064973 1.0
C C31 1 0.81520016 0.50000000 0.61809889 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 16 |
[
[
0.2220885,
0.09705698,
0.42444773
],
[
0.62491177,
0.76777511,
0.61687575
],
[
0.33712899,
0.98568842,
0.19477609
],
[
0.69915606,
0.95466933,
0.47197247
],
[
0.3206497,
0.71570496,
0.23015516
],
[
0.87801833,
0.33673372,
0.11431205
],
[
0.07457153999999999,
0.43733797,
0.71577585
],
[
0.5460546,
0.3262289,
0.77276326
],
[
0.06767436999999998,
0.73770082,
0.72863171
],
[
0.37277672,
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0.1259383
],
[
0.51490898,
0.10900637,
0.83801232
],
[
0.7666841600000001,
0.71411764,
0.34006498
],
[
0.70124013,
0.53063502,
0.47125168
],
[
0.88392012,
0.05529336,
0.09974604
],
[
0.99110167,
0.97935027,
0.88389124
],
[
0.18646595,
0.38190111,
0.50097495
]
] |
[
[
2.440557465689069,
0,
0.3986397705565116
],
[
0.12352906220996333,
5.255194931208897,
-0.7497116988455287
],
[
0,
0,
7.71054
]
] |
[
true,
true,
true
] |
C-136229-8372-42
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42685000
_cell_length_b 7.51371000
_cell_length_c 5.61155000
_cell_angle_alpha 77.74443000
_cell_angle_beta 101.07377000
_cell_angle_gamma 80.61140000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C14
_cell_volume 95.88724143
_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 0.93033295 0.19096746 0.53648751 1
C C1 1 0.06845912 0.33737662 1.02214046 1
C C2 1 0.37188103 0.28846281 0.51457578 1
C C3 1 1.50723220 0.43292072 -0.01081058 1
C C4 1 0.38053760 0.76335374 0.06922920 1
C C5 1 0.74824212 0.04326393 0.09092134 1
C C6 1 0.75925241 0.69278456 0.71844824 1
C C7 1 0.73859544 0.56855459 0.53764174 1
C C8 1 0.18977594 0.14051824 0.06782184 1
C C9 1 0.36270880 0.63841883 0.88957789 1
C C10 1 0.04758787 -0.00602066 0.58070759 1
C C11 1 0.27441660 0.47887629 0.51510655 1
C C12 1 0.84615043 0.85263948 0.09220610 1
C C13 1 0.61048299 0.89830340 0.61522352 1
| -154.262779 | 2 | 2 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42685000
_cell_length_b 5.61155000
_cell_length_c 7.50974135
_cell_angle_alpha 74.07045452
_cell_angle_beta 80.79633142
_cell_angle_gamma 78.92623000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C14
_cell_volume 95.88724143
_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 0.60449688 0.23433284 0.02522461 1.0
C C1 1 0.31996156 0.71998578 0.17163377 1.0
C C2 1 0.06545346 0.21242111 0.12271996 1.0
C C3 1 0.78564438 0.68703475 0.26717787 1.0
C C4 1 0.58190596 0.76707453 0.59761089 1.0
C C5 1 0.93454654 0.78757889 0.87728004 1.0
C C6 1 0.27376033 0.41629357 0.52704171 1.0
C C7 1 0.41809404 0.23292547 0.40238911 1.0
C C8 1 0.39550312 0.76566716 0.97477539 1.0
C C9 1 0.72623967 0.58370643 0.47295829 1.0
C C10 1 0.68003844 0.28001422 0.82836623 1.0
C C11 1 0.97250441 0.21295188 0.31313344 1.0
C C12 1 0.02749559 0.78704812 0.68686656 1.0
C C13 1 0.21435562 0.31296525 0.73282213 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 14 |
[
[
0.93033295,
0.19096746,
0.53648751
],
[
0.06845912,
0.33737662,
0.022140459999999917
],
[
0.37188103,
0.28846281,
0.51457578
],
[
0.5072322,
0.43292072,
0.98918942
],
[
0.3805376,
0.76335374,
0.0692292
],
[
0.74824212,
0.04326393,
0.09092134
],
[
0.75925241,
0.69278456,
0.71844824
],
[
0.73859544,
0.56855459,
0.53764174
],
[
0.18977594,
0.14051824,
0.06782184
],
[
0.3627088,
0.63841883,
0.88957789
],
[
0.04758787,
0.99397934,
0.58070759
],
[
0.2744166,
0.47887629,
0.51510655
],
[
0.84615043,
0.85263948,
0.0922061
],
[
0.61048299,
0.8983034,
0.61522352
]
] |
[
[
2.3816637461866,
0,
-0.46613165801134987
],
[
1.5611233984028472,
7.174597499717058,
1.594955302230401
],
[
0,
0,
5.61155
]
] |
[
true,
true,
true
] |
C-189711-9707-27
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46962000
_cell_length_b 3.23756000
_cell_length_c 5.16662000
_cell_angle_alpha 92.14977000
_cell_angle_beta 89.95884000
_cell_angle_gamma 112.39544000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 38.16318590
_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 0.72916357 0.45934307 0.89706592 1
C C1 1 0.36738393 0.73529750 0.89470584 1
C C2 1 0.55370894 0.11091999 0.11431064 1
C C3 1 1.04312943 1.08523497 0.52351288 1
C C4 1 0.54228693 1.08357993 0.67615154 1
C C5 1 0.05262040 0.10906143 0.26703458 1
| -154.244925 | 65 | 65 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46962000
_cell_length_b 5.98674345
_cell_length_c 5.16662000
_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 76.38838035
_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 0.18113296 0.50000000 1.0
C C1 1 0.50000000 0.31886704 0.50000000 1.0
C C2 1 0.00000000 0.00000000 0.71842476 1.0
C C3 1 0.50000000 0.00000000 0.12762700 1.0
C C4 1 0.00000000 0.00000000 0.28157524 1.0
C C5 1 0.50000000 0.00000000 0.87237300 1.0
C C6 1 0.50000000 0.68113296 0.50000000 1.0
C C7 1 0.00000000 0.81886704 0.50000000 1.0
C C8 1 0.50000000 0.50000000 0.71842476 1.0
C C9 1 0.00000000 0.50000000 0.12762700 1.0
C C10 1 0.50000000 0.50000000 0.28157524 1.0
C C11 1 0.00000000 0.50000000 0.87237300 1.0
|
[
6,
6,
6,
6,
6,
6
] | 6 |
[
[
0.72916357,
0.45934307,
0.89706592
],
[
0.36738393,
0.7352975,
0.89470584
],
[
0.55370894,
0.11091999,
0.11431064
],
[
0.043129430000000024,
0.08523496999999991,
0.52351288
],
[
0.54228693,
0.08357992999999997,
0.67615154
],
[
0.0526204,
0.10906143,
0.26703458
]
] |
[
[
2.469619362756247,
0,
0.0017741193386473586
],
[
-1.2334130518456925,
2.9909426148783704,
-0.12144657937229172
],
[
0,
0,
5.16662
]
] |
[
true,
true,
true
] |
C-141016-4064-35
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.49100000
_cell_length_b 3.59298000
_cell_length_c 4.35281000
_cell_angle_alpha 84.29693000
_cell_angle_beta 73.38239000
_cell_angle_gamma 69.70505000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.01351427
_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 0.62494033 0.73433292 0.31667198 1
C C1 1 0.70838147 0.36348880 0.52239490 1
C C2 1 -0.00470079 0.99310205 0.31671874 1
C C3 1 0.18501489 -0.00708237 0.94042514 1
C C4 1 0.10291328 0.36331584 0.73460377 1
C C5 1 0.81346242 0.73432705 -0.05940482 1
| -154.196578 | 69 | 69 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.49100000
_cell_length_b 6.73985224
_cell_length_c 8.34202747
_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 140.05406502
_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 0.68543599 0.59476563 1.0
C C1 1 0.00000000 0.50000000 0.69762709 1.0
C C2 1 0.50000000 0.81456401 0.59476563 1.0
C C3 1 0.00000000 0.81456401 0.90523437 1.0
C C4 1 0.50000000 0.50000000 0.80237291 1.0
C C5 1 0.50000000 0.68543599 0.90523437 1.0
C C6 1 0.00000000 0.18543599 0.09476563 1.0
C C7 1 0.00000000 0.00000000 0.19762709 1.0
C C8 1 0.50000000 0.31456401 0.09476563 1.0
C C9 1 0.00000000 0.31456401 0.40523437 1.0
C C10 1 0.50000000 0.00000000 0.30237291 1.0
C C11 1 0.50000000 0.18543599 0.40523437 1.0
C C12 1 0.50000000 0.68543599 0.09476563 1.0
C C13 1 0.50000000 0.50000000 0.19762709 1.0
C C14 1 0.00000000 0.81456401 0.09476563 1.0
C C15 1 0.50000000 0.81456401 0.40523437 1.0
C C16 1 0.00000000 0.50000000 0.30237291 1.0
C C17 1 0.00000000 0.68543599 0.40523437 1.0
C C18 1 0.50000000 0.18543599 0.59476563 1.0
C C19 1 0.50000000 0.00000000 0.69762709 1.0
C C20 1 0.00000000 0.31456401 0.59476563 1.0
C C21 1 0.50000000 0.31456401 0.90523437 1.0
C C22 1 0.00000000 0.00000000 0.80237291 1.0
C C23 1 0.00000000 0.18543599 0.90523437 1.0
|
[
6,
6,
6,
6,
6,
6
] | 6 |
[
[
0.62494033,
0.73433292,
0.31667198
],
[
0.70838147,
0.3634888,
0.5223949
],
[
0.99529921,
0.99310205,
0.31671874
],
[
0.18501489,
0.99291763,
0.94042514
],
[
0.10291328,
0.36331584,
0.73460377
],
[
0.81346242,
0.73432705,
0.94059518
]
] |
[
[
2.386962692934659,
0,
0.7123833957484694
],
[
1.193994461182827,
3.3699259726394866,
0.35704543967755625
],
[
0,
0,
4.35281
]
] |
[
true,
true,
true
] |
C-148236-3608-10
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.21740000
_cell_length_b 2.46549000
_cell_length_c 7.46828000
_cell_angle_alpha 90.08117000
_cell_angle_beta 75.33927000
_cell_angle_gamma 67.62431000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 52.68040335
_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 0.29770786 -0.05277890 0.15811838 1
C C1 1 0.14162598 0.52562094 0.88801782 1
C C2 1 0.73303159 0.72968317 0.42536698 1
C C3 1 0.04226440 0.07479850 -0.00329629 1
C C4 1 0.37445647 0.40921083 0.70604299 1
C C5 1 0.50124776 0.84644566 0.60732157 1
C C6 1 0.57684866 0.30768310 0.15443251 1
C C7 1 0.83183569 0.18082631 0.31651043 1
| -154.241956 | 12 | 12 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95032994
_cell_length_b 2.46549000
_cell_length_c 7.46828000
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.91962784
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 105.36120961
_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 0.68023100 0.50000000 0.99815707 1.0
C C1 1 0.10219006 0.50000000 0.26825762 1.0
C C2 1 0.39780994 0.00000000 0.73174238 1.0
C C3 1 0.05250927 0.00000000 0.15957174 1.0
C C4 1 0.21860530 0.50000000 0.45023246 1.0
C C5 1 0.28139470 0.00000000 0.54976754 1.0
C C6 1 0.81976900 0.00000000 0.00184293 1.0
C C7 1 0.44749073 0.50000000 0.84042826 1.0
C C8 1 0.18023100 0.00000000 0.99815707 1.0
C C9 1 0.60219006 0.00000000 0.26825762 1.0
C C10 1 0.89780994 0.50000000 0.73174238 1.0
C C11 1 0.55250927 0.50000000 0.15957174 1.0
C C12 1 0.71860531 0.00000000 0.45023246 1.0
C C13 1 0.78139469 0.50000000 0.54976754 1.0
C C14 1 0.31976900 0.50000000 0.00184293 1.0
C C15 1 0.94749073 0.00000000 0.84042826 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6
] | 8 |
[
[
0.29770786,
0.9472211,
0.15811838
],
[
0.14162598,
0.52562094,
0.88801782
],
[
0.73303159,
0.72968317,
0.42536698
],
[
0.0422644,
0.0747985,
0.99670371
],
[
0.37445647,
0.40921083,
0.70604299
],
[
0.50124776,
0.84644566,
0.60732157
],
[
0.57684866,
0.3076831,
0.15443251
],
[
0.83183569,
0.18082631,
0.31651043
]
] |
[
[
3.1126461177877194,
0,
0.8143076233347194
],
[
0.9710582306699557,
2.26620269459008,
-0.0034928184599204324
],
[
0,
0,
7.46828
]
] |
[
true,
true,
true
] |
C-172959-1751-3
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43544000
_cell_length_b 8.83241000
_cell_length_c 6.47707000
_cell_angle_alpha 110.33589000
_cell_angle_beta 101.36773000
_cell_angle_gamma 85.71845000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C18
_cell_volume 128.07715251
_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 0.61382086 0.87844081 0.90054184 1
C C1 1 0.69012500 0.90926851 0.14139217 1
C C2 1 -0.00810843 0.83899832 0.55212225 1
C C3 1 0.04864924 0.66355766 0.49010718 1
C C4 1 0.51008908 0.08476394 0.60579341 1
C C5 1 1.09239452 0.33147837 0.82110697 1
C C6 1 0.24766365 0.84339005 0.21648259 1
C C7 1 0.11782979 0.16651280 0.23701996 1
C C8 1 1.06440078 0.87203500 0.79381815 1
C C9 1 0.66045856 0.58222573 0.02218692 1
C C10 1 0.03512401 0.16545764 0.67970796 1
C C11 1 0.56276530 0.58283515 0.46467044 1
C C12 1 1.09566267 0.33378420 0.32959406 1
C C13 1 0.43618513 0.90503199 0.47751069 1
C C14 1 0.62932496 0.08502555 0.20602896 1
C C15 1 0.59513007 0.41529551 0.38130208 1
C C16 1 0.61232273 0.41433732 -0.11114822 1
C C17 1 0.18322007 0.66339426 0.09305959 1
| -154.277534 | 1 | 1 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43544000
_cell_length_b 6.45486837
_cell_length_c 8.83241000
_cell_angle_alpha 108.69618126
_cell_angle_beta 94.28155000
_cell_angle_gamma 100.34178287
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C18
_cell_volume 128.07715251
_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 0.28672098 0.90054184 0.87844081 1.0
C C1 1 0.45126717 0.14139217 0.90926851 1.0
C C2 1 0.56023068 0.55212225 0.83899832 1.0
C C3 1 0.44145794 0.49010718 0.66355766 1.0
C C4 1 0.09570433 0.60579341 0.08476394 1.0
C C5 1 0.72871245 0.82110697 0.33147837 1.0
C C6 1 0.96881894 0.21648259 0.84339005 1.0
C C7 1 0.11919017 0.23701996 0.16651280 1.0
C C8 1 0.72941737 0.79381815 0.87203500 1.0
C C9 1 0.36172836 0.02218692 0.58222573 1.0
C C10 1 0.64458395 0.67970796 0.16545764 1.0
C C11 1 0.90190514 0.46467044 0.58283515 1.0
C C12 1 0.23393139 0.32959406 0.33378420 1.0
C C13 1 0.04132556 0.47751069 0.90503199 1.0
C C14 1 0.57670400 0.20602896 0.08502555 1.0
C C15 1 0.78617201 0.38130208 0.41529551 1.0
C C16 1 0.27652905 0.88885178 0.41433732 1.0
C C17 1 0.90983952 0.09305959 0.66339426 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 18 |
[
[
0.61382086,
0.87844081,
0.90054184
],
[
0.690125,
0.90926851,
0.14139217
],
[
0.99189157,
0.83899832,
0.55212225
],
[
0.04864924,
0.66355766,
0.49010718
],
[
0.51008908,
0.08476394,
0.60579341
],
[
0.09239452000000004,
0.33147837,
0.82110697
],
[
0.24766365,
0.84339005,
0.21648259
],
[
0.11782979,
0.1665128,
0.23701996
],
[
0.06440077999999994,
0.872035,
0.79381815
],
[
0.66045856,
0.58222573,
0.02218692
],
[
0.03512401,
0.16545764,
0.67970796
],
[
0.5627653,
0.58283515,
0.46467044
],
[
0.09566267000000006,
0.3337842,
0.32959406
],
[
0.43618513,
0.90503199,
0.47751069
],
[
0.62932496,
0.08502555,
0.20602896
],
[
0.59513007,
0.41529551,
0.38130208
],
[
0.61232273,
0.41433732,
0.88885178
],
[
0.18322007,
0.66339426,
0.09305959
]
] |
[
[
2.3876623740698637,
0,
-0.4800378954322876
],
[
0.055487432554783465,
8.281712639618009,
-3.0694662903703267
],
[
0,
0,
6.47707
]
] |
[
true,
true,
true
] |
C-28230-7089-37
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.49107000
_cell_length_b 3.59332000
_cell_length_c 4.35115000
_cell_angle_alpha 84.30692000
_cell_angle_beta 73.37227000
_cell_angle_gamma 69.71037000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.00381375
_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 0.30267655 0.73311531 0.67282297 1
C C1 1 0.67378092 0.99175081 0.67267204 1
C C2 1 0.49214006 0.73300714 0.29658552 1
C C3 1 0.86324443 -0.00835736 0.29643459 1
C C4 1 0.78035320 0.36222822 0.09079668 1
C C5 1 0.38556778 0.36252972 0.87846087 1
| -154.194451 | 69 | 69 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.49107000
_cell_length_b 6.74072136
_cell_length_c 8.33840637
_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 140.01525742
_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 0.18454949 0.59409709 1.0
C C1 1 0.50000000 0.31545051 0.59409709 1.0
C C2 1 0.00000000 0.18454949 0.40590291 1.0
C C3 1 0.50000000 0.31545051 0.40590291 1.0
C C4 1 0.00000000 0.00000000 0.30308395 1.0
C C5 1 0.00000000 0.00000000 0.69691605 1.0
C C6 1 0.00000000 0.68454949 0.09409709 1.0
C C7 1 0.50000000 0.81545051 0.09409709 1.0
C C8 1 0.00000000 0.68454949 0.90590291 1.0
C C9 1 0.50000000 0.81545051 0.90590291 1.0
C C10 1 0.00000000 0.50000000 0.80308395 1.0
C C11 1 0.00000000 0.50000000 0.19691605 1.0
C C12 1 0.50000000 0.18454949 0.09409709 1.0
C C13 1 0.00000000 0.31545051 0.09409709 1.0
C C14 1 0.50000000 0.18454949 0.90590291 1.0
C C15 1 0.00000000 0.31545051 0.90590291 1.0
C C16 1 0.50000000 0.00000000 0.80308395 1.0
C C17 1 0.50000000 0.00000000 0.19691605 1.0
C C18 1 0.50000000 0.68454949 0.59409709 1.0
C C19 1 0.00000000 0.81545051 0.59409709 1.0
C C20 1 0.50000000 0.68454949 0.40590291 1.0
C C21 1 0.00000000 0.81545051 0.40590291 1.0
C C22 1 0.50000000 0.50000000 0.30308395 1.0
C C23 1 0.50000000 0.50000000 0.69691605 1.0
|
[
6,
6,
6,
6,
6,
6
] | 6 |
[
[
0.30267655,
0.73311531,
0.67282297
],
[
0.67378092,
0.99175081,
0.67267204
],
[
0.49214006,
0.73300714,
0.29658552
],
[
0.86324443,
0.99164264,
0.29643459
],
[
0.7803532,
0.36222822,
0.09079668
],
[
0.38556778,
0.36252972,
0.87846087
]
] |
[
[
2.386903902225445,
0,
0.7128250181081924
],
[
1.1939669307160246,
3.3703606417895693,
0.3564557967439433
],
[
0,
0,
4.35115
]
] |
[
true,
true,
true
] |
C-57115-1468-23
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.76112000
_cell_length_b 4.20986000
_cell_length_c 4.26924000
_cell_angle_alpha 84.17865000
_cell_angle_beta 68.31341000
_cell_angle_gamma 67.99591000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 58.18424890
_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 0.27841822 0.12085320 0.00357514 1
C C1 1 0.27722254 0.66232631 0.46556747 1
C C2 1 -0.03664895 0.27302540 0.85534685 1
C C3 1 0.96223746 0.51403405 0.61759130 1
C C4 1 0.78098310 0.89304926 0.23651873 1
C C5 1 0.64755731 0.12493298 1.00781094 1
C C6 1 0.14705308 0.88935264 0.23301564 1
C C7 1 0.64614544 0.66636497 0.47008483 1
| -154.08523 | 12 | 12 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.29247225
_cell_length_b 5.68361292
_cell_length_c 3.76112000
_cell_angle_alpha 90.00000000
_cell_angle_beta 120.09144120
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 116.38384923
_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 0.00211790 0.76886306 0.31543045 1.0
C C1 1 0.50211790 0.73113694 0.31543045 1.0
C C2 1 0.50000000 0.11866281 0.00000000 1.0
C C3 1 0.50000000 0.88133719 0.00000000 1.0
C C4 1 0.49954807 0.50000000 0.81799533 1.0
C C5 1 0.99788210 0.76886306 0.68456955 1.0
C C6 1 0.50045193 0.50000000 0.18200467 1.0
C C7 1 0.49788210 0.73113694 0.68456955 1.0
C C8 1 0.50211790 0.26886306 0.31543045 1.0
C C9 1 0.00211790 0.23113694 0.31543045 1.0
C C10 1 0.00000000 0.61866281 0.00000000 1.0
C C11 1 0.00000000 0.38133719 0.00000000 1.0
C C12 1 0.99954807 0.00000000 0.81799533 1.0
C C13 1 0.49788210 0.26886306 0.68456955 1.0
C C14 1 0.00045193 0.00000000 0.18200467 1.0
C C15 1 0.99788210 0.23113694 0.68456955 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6
] | 8 |
[
[
0.27841822,
0.1208532,
0.00357514
],
[
0.27722254,
0.66232631,
0.46556747
],
[
0.96335105,
0.2730254,
0.85534685
],
[
0.96223746,
0.51403405,
0.6175913
],
[
0.7809831,
0.89304926,
0.23651873
],
[
0.64755731,
0.12493298,
0.007810939999999933
],
[
0.14705308,
0.88935264,
0.23301564
],
[
0.64614544,
0.66636497,
0.47008483
]
] |
[
[
3.4949044842804198,
0,
1.3898439841063508
],
[
1.5276626995172418,
3.8995954194293536,
0.42699351384920986
],
[
0,
0,
4.26924
]
] |
[
true,
true,
true
] |
C-76034-2029-14
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47606000
_cell_length_b 4.79197000
_cell_length_c 4.86347000
_cell_angle_alpha 67.94939000
_cell_angle_beta 59.37494000
_cell_angle_gamma 89.96346000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 44.69120827
_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 1.07623052 0.67205419 0.39358725 1
C C1 1 0.18949714 0.16008448 0.78043258 1
C C2 1 0.81918526 0.16046607 0.15042469 1
C C3 1 0.44635220 0.67252867 0.02381290 1
C C4 1 0.36872259 0.51711140 0.60110725 1
C C5 1 0.11202948 1.00603828 0.35777125 1
C C6 1 0.74255564 0.00562055 0.72736834 1
C C7 1 -0.00081453 0.51749715 0.97115934 1
| -154.40723 | 65 | 65 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18511006
_cell_length_b 8.62550034
_cell_length_c 2.47606000
_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 89.38246851
_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 0.81541032 0.66632628 0.00000000 1.0
C C1 1 0.68454985 0.41034142 0.50000000 1.0
C C2 1 0.31545015 0.41034142 0.50000000 1.0
C C3 1 0.18458968 0.66632628 0.00000000 1.0
C C4 1 0.68454985 0.58965858 0.50000000 1.0
C C5 1 0.18458968 0.33367372 0.00000000 1.0
C C6 1 0.81541032 0.33367372 0.00000000 1.0
C C7 1 0.31545015 0.58965858 0.50000000 1.0
C C8 1 0.31541032 0.16632628 0.00000000 1.0
C C9 1 0.18454985 0.91034142 0.50000000 1.0
C C10 1 0.81545015 0.91034142 0.50000000 1.0
C C11 1 0.68458968 0.16632628 0.00000000 1.0
C C12 1 0.18454985 0.08965858 0.50000000 1.0
C C13 1 0.68458968 0.83367372 0.00000000 1.0
C C14 1 0.31541032 0.83367372 0.00000000 1.0
C C15 1 0.81545015 0.08965858 0.50000000 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6
] | 8 |
[
[
0.07623051999999997,
0.67205419,
0.39358725
],
[
0.18949714,
0.16008448,
0.78043258
],
[
0.81918526,
0.16046607,
0.15042469
],
[
0.4463522,
0.67252867,
0.0238129
],
[
0.36872259,
0.5171114,
0.60110725
],
[
0.11202948,
0.0060382800000000625,
0.35777125
],
[
0.74255564,
0.00562055,
0.72736834
],
[
0.99918547,
0.51749715,
0.97115934
]
] |
[
[
2.130697418937129,
0,
1.2613491318959456
],
[
-1.0614528022495526,
4.312747928694486,
1.7990274408796527
],
[
0,
0,
4.86347
]
] |
[
true,
true,
true
] |
C-73659-6673-41
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45402000
_cell_length_b 5.73053000
_cell_length_c 5.97843000
_cell_angle_alpha 82.13257000
_cell_angle_beta 71.85513000
_cell_angle_gamma 64.70340000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 72.23106714
_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 0.00461260 0.94137578 0.30450656 1
C C1 1 0.94870858 0.38014215 0.34251034 1
C C2 1 0.99689823 0.56243398 0.11049915 1
C C3 1 0.36556640 0.10187645 0.24269514 1
C C4 1 1.22828159 -0.05667565 0.91763949 1
C C5 1 0.41147809 0.38210746 0.87766573 1
C C6 1 0.37676804 0.88976463 0.66884316 1
C C7 1 0.54786843 0.10316923 -0.02075438 1
C C8 1 -0.03848548 0.88875901 0.55377267 1
C C9 1 0.32591391 0.73271238 0.11108920 1
C C10 1 0.28488121 0.40601814 0.49097235 1
C C11 1 0.02777480 0.40720572 0.72734098 1
| -154.127903 | 3 | 3 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45402000
_cell_length_b 5.18102024
_cell_length_c 5.71191882
_cell_angle_alpha 90.00000000
_cell_angle_beta 95.95113452
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 72.23181580
_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 0.91937524 0.05862422 0.80656646 1.0
C C1 1 0.49850911 0.61985785 0.76856269 1.0
C C2 1 0.50000000 0.43756602 0.00000000 1.0
C C3 1 0.45973219 0.89812355 0.86837788 1.0
C C4 1 0.08062476 0.05862422 0.19343354 1.0
C C5 1 0.50149089 0.61985785 0.23143731 1.0
C C6 1 0.23449435 0.11023537 0.44222986 1.0
C C7 1 0.54026781 0.89812355 0.13162212 1.0
C C8 1 0.76550565 0.11023537 0.55777014 1.0
C C9 1 0.00000000 0.26728762 0.00000000 1.0
C C10 1 0.98799848 0.59398186 0.62010067 1.0
C C11 1 0.01200152 0.59398186 0.37989933 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 12 |
[
[
0.0046126,
0.94137578,
0.30450656
],
[
0.94870858,
0.38014215,
0.34251034
],
[
0.99689823,
0.56243398,
0.11049915
],
[
0.3655664,
0.10187645,
0.24269514
],
[
0.22828158999999992,
0.94332435,
0.91763949
],
[
0.41147809,
0.38210746,
0.87766573
],
[
0.37676804,
0.88976463,
0.66884316
],
[
0.54786843,
0.10316923,
0.97924562
],
[
0.96151452,
0.88875901,
0.55377267
],
[
0.32591391,
0.73271238,
0.1110892
],
[
0.28488121,
0.40601814,
0.49097235
],
[
0.0277748,
0.40720572,
0.72734098
]
] |
[
[
2.3319868379508417,
0,
0.7642326530736798
],
[
2.31975670265432,
5.180966542890186,
0.7844033419376043
],
[
0,
0,
5.97843
]
] |
[
true,
true,
true
] |
C-157687-9066-12
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47714000
_cell_length_b 4.14377000
_cell_length_c 6.07765000
_cell_angle_alpha 94.48227000
_cell_angle_beta 101.72177000
_cell_angle_gamma 90.00576000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 60.88926286
_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 0.35346287 0.37844583 0.18682343 1
C C1 1 0.46991827 0.54228102 0.42732911 1
C C2 1 0.96906839 0.76256019 0.42572333 1
C C3 1 -0.31239011 0.32218647 0.84938683 1
C C4 1 0.31296359 0.02183581 0.10748970 1
C C5 1 0.54932999 0.28074501 0.58627717 1
C C6 1 0.84614331 0.85179171 0.17294183 1
C C7 1 0.79832168 0.51080676 0.07714203 1
C C8 1 0.04914428 0.06247387 0.58613524 1
C C9 1 0.19191185 0.11150183 0.85830653 1
| -154.129153 | 8 | 8 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.90181207
_cell_length_b 2.47714000
_cell_length_c 4.14377000
_cell_angle_alpha 90.00000000
_cell_angle_beta 94.57913877
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C20
_cell_volume 121.77855120
_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 0.64653713 0.00000000 0.62155417 1.0
C C1 1 0.52628429 0.00000000 0.45771898 1.0
C C2 1 0.52708718 0.50000000 0.23743981 1.0
C C3 1 0.31525543 0.00000000 0.67781353 1.0
C C4 1 0.68620400 0.00000000 0.97816419 1.0
C C5 1 0.44681026 0.00000000 0.71925499 1.0
C C6 1 0.65347793 0.50000000 0.14820829 1.0
C C7 1 0.70137783 0.50000000 0.48919324 1.0
C C8 1 0.44688123 0.50000000 0.93752613 1.0
C C9 1 0.31079558 0.50000000 0.88849817 1.0
C C10 1 0.14653713 0.50000000 0.62155417 1.0
C C11 1 0.02628429 0.50000000 0.45771898 1.0
C C12 1 0.02708718 0.00000000 0.23743981 1.0
C C13 1 0.81525543 0.50000000 0.67781353 1.0
C C14 1 0.18620400 0.50000000 0.97816419 1.0
C C15 1 0.94681026 0.50000000 0.71925499 1.0
C C16 1 0.15347793 0.00000000 0.14820829 1.0
C C17 1 0.20137783 0.00000000 0.48919324 1.0
C C18 1 0.94688123 0.00000000 0.93752613 1.0
C C19 1 0.81079558 0.00000000 0.88849817 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 10 |
[
[
0.35346287,
0.37844583,
0.18682343
],
[
0.46991827,
0.54228102,
0.42732911
],
[
0.96906839,
0.76256019,
0.42572333
],
[
0.6876098900000001,
0.32218647,
0.84938683
],
[
0.31296359,
0.02183581,
0.1074897
],
[
0.54932999,
0.28074501,
0.58627717
],
[
0.84614331,
0.85179171,
0.17294183
],
[
0.79832168,
0.51080676,
0.07714203
],
[
0.04914428,
0.06247387,
0.58613524
],
[
0.19191185,
0.11150183,
0.85830653
]
] |
[
[
2.425480952663784,
0,
-0.5032541384481419
],
[
-0.06761742974942433,
4.13054313330476,
-0.32383810770657007
],
[
0,
0,
6.07765
]
] |
[
true,
true,
true
] |
C-130528-4330-41
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48072000
_cell_length_b 3.74321000
_cell_length_c 3.84484000
_cell_angle_alpha 90.06571000
_cell_angle_beta 89.91701000
_cell_angle_gamma 89.95698000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.70255920
_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 0.21465470 0.82718981 0.73090726 1
C C1 1 0.71485148 0.32294577 0.43567974 1
C C2 1 0.71468127 0.32333199 1.02590230 1
C C3 1 0.21440079 0.56095228 0.02617406 1
C C4 1 0.71457935 0.05658281 0.73061368 1
C C5 1 0.21457121 0.56046575 0.43595776 1
| -154.15935 | 51 | 51 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48072000
_cell_length_b 3.74321000
_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 35.70263024
_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 0.38530350 0.00000000 1.0
C C1 1 0.25000000 0.88105946 0.29522752 1.0
C C2 1 0.25000000 0.88105946 0.70477248 1.0
C C3 1 0.75000000 0.11894054 0.70477248 1.0
C C4 1 0.25000000 0.61469650 0.00000000 1.0
C C5 1 0.75000000 0.11894054 0.29522752 1.0
|
[
6,
6,
6,
6,
6,
6
] | 6 |
[
[
0.2146547,
0.82718981,
0.73090726
],
[
0.71485148,
0.32294577,
0.43567974
],
[
0.71468127,
0.32333199,
0.025902300000000045
],
[
0.21440079,
0.56095228,
0.02617406
],
[
0.71457935,
0.05658281,
0.73061368
],
[
0.21457121,
0.56046575,
0.43595776
]
] |
[
[
2.480717397720498,
0,
0.003593194517325093
],
[
0.0028167749729009575,
3.7432064785027594,
-0.004292921350773611
],
[
0,
0,
3.84484
]
] |
[
true,
true,
true
] |
C-56483-6668-9
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.47043000
_cell_length_b 3.56174000
_cell_length_c 6.93547000
_cell_angle_alpha 99.31639000
_cell_angle_beta 102.64642000
_cell_angle_gamma 106.38836000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 77.92526138
_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 0.45953615 -0.03366724 0.55653600 1
C C1 1 0.84571636 0.93276164 0.23848164 1
C C2 1 0.49456050 0.17075229 0.12291253 1
C C3 1 0.38622326 0.57857120 0.41597537 1
C C4 1 0.05212680 0.57380532 0.75193856 1
C C5 1 -0.09720245 0.56263660 -0.07235511 1
C C6 1 1.08278324 0.87529658 0.09604057 1
C C7 1 0.37618279 0.91820563 0.75274662 1
C C8 1 0.56913480 0.55762620 0.26357013 1
C C9 1 0.10993009 0.20132543 0.44069761 1
C C10 1 0.57846201 0.21812841 0.92722909 1
C C11 1 0.87212944 0.25979906 0.58347429 1
| -154.1309 | 2 | 2 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.47043000
_cell_length_b 3.56174000
_cell_length_c 6.93547000
_cell_angle_alpha 99.31639000
_cell_angle_beta 102.64642000
_cell_angle_gamma 106.38836000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 77.92526138
_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 0.48248782 0.89779023 0.21681173 1.0
C C1 1 0.86866803 0.86421911 0.89875737 1.0
C C2 1 0.51751218 0.10220976 0.78318827 1.0
C C3 1 0.40917493 0.51002867 0.07625110 1.0
C C4 1 0.07507847 0.50526280 0.41221430 1.0
C C5 1 0.92492153 0.49473720 0.58778570 1.0
C C6 1 0.10573491 0.80675405 0.75631630 1.0
C C7 1 0.39913446 0.84966310 0.41302235 1.0
C C8 1 0.59082507 0.48997133 0.92374890 1.0
C C9 1 0.13133197 0.13578089 0.10124263 1.0
C C10 1 0.60086554 0.15033690 0.58697765 1.0
C C11 1 0.89426509 0.19324595 0.24368370 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 12 |
[
[
0.45953615,
0.96633276,
0.556536
],
[
0.84571636,
0.93276164,
0.23848164
],
[
0.4945605,
0.17075229,
0.12291253
],
[
0.38622326,
0.5785712,
0.41597537
],
[
0.0521268,
0.57380532,
0.75193856
],
[
0.9027975500000001,
0.5626366,
0.92764489
],
[
0.08278323999999992,
0.87529658,
0.09604057
],
[
0.37618279,
0.91820563,
0.75274662
],
[
0.5691348,
0.5576262,
0.26357013
],
[
0.10993009,
0.20132543,
0.44069761
],
[
0.57846201,
0.21812841,
0.92722909
],
[
0.87212944,
0.25979906,
0.58347429
]
] |
[
[
3.386236347797853,
0,
-0.7597945654929745
],
[
-1.1592939318080444,
3.3180666320653955,
-0.5765962473405883
],
[
0,
0,
6.93547
]
] |
[
true,
true,
true
] |
C-113060-2504-42
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22437000
_cell_length_b 3.45356000
_cell_length_c 6.42532000
_cell_angle_alpha 86.28668000
_cell_angle_beta 105.76493000
_cell_angle_gamma 102.21912000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 88.16727581
_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 0.31252073 0.12659729 0.46137831 1
C C1 1 0.14421154 0.96160331 0.79458495 1
C C2 1 0.81248964 0.62656584 0.46136503 1
C C3 1 0.86785318 0.68243716 0.68330154 1
C C4 1 0.03363426 0.84958593 0.35022430 1
C C5 1 0.69852902 0.51758668 1.01644426 1
C C6 1 0.53363738 0.34950414 0.35024727 1
C C7 1 0.47664535 0.29507915 0.12800822 1
C C8 1 0.64416147 0.46156305 0.79458222 1
C C9 1 0.36783572 0.18242358 0.68328221 1
C C10 1 0.19858405 1.01759437 1.01643299 1
C C11 1 0.97662657 0.79509719 0.12799501 1
| -154.453993 | 2 | 2 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42882576
_cell_length_b 2.42685880
_cell_length_c 2.99783167
_cell_angle_alpha 93.80055854
_cell_angle_beta 101.72426375
_cell_angle_gamma 119.95542309
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C2
_cell_volume 14.69454597
_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 0.16649944 0.33300471 0.50006602 1.0
C C1 1 0.83350056 0.66699529 0.49993398 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 12 |
[
[
0.31252073,
0.12659729,
0.46137831
],
[
0.14421154,
0.96160331,
0.79458495
],
[
0.81248964,
0.62656584,
0.46136503
],
[
0.86785318,
0.68243716,
0.68330154
],
[
0.03363426,
0.84958593,
0.3502243
],
[
0.69852902,
0.51758668,
0.0164442600000001
],
[
0.53363738,
0.34950414,
0.35024727
],
[
0.47664535,
0.29507915,
0.12800822
],
[
0.64416147,
0.46156305,
0.79458222
],
[
0.36783572,
0.18242358,
0.68328221
],
[
0.19858405,
0.01759437000000008,
0.01643298999999998
],
[
0.97662657,
0.79509719,
0.12799501
]
] |
[
[
4.065468093935228,
0,
-1.1477243023020243
],
[
-0.6963753271856332,
3.375220137060405,
0.22366739518545617
],
[
0,
0,
6.42532
]
] |
[
true,
true,
true
] |
C-106859-2905-58
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47842000
_cell_length_b 4.28967000
_cell_length_c 6.78213000
_cell_angle_alpha 114.95416000
_cell_angle_beta 89.99318000
_cell_angle_gamma 90.00298000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 65.37360909
_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 0.72971337 0.27960845 0.73695416 1
C C1 1 0.22983108 0.94426686 0.98428051 1
C C2 1 0.72963259 0.44427629 0.98433906 1
C C3 1 0.72971452 0.00088850 0.31866972 1
C C4 1 0.22964769 0.33331493 0.06782270 1
C C5 1 0.72971784 0.72369707 0.40267500 1
C C6 1 0.72990817 0.89078242 0.65349667 1
C C7 1 0.72978761 0.83331698 0.06777791 1
C C8 1 0.22970871 0.50087545 0.31869413 1
C C9 1 0.22993391 0.77959803 0.73689364 1
C C10 1 0.22973985 0.39079034 0.65355187 1
C C11 1 0.22969577 0.22369217 0.40271053 1
| -154.536136 | 166 | 166 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47772545
_cell_length_b 2.47772545
_cell_length_c 18.44696589
_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 98.07581854
_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 0.00000000 0.00000000 0.95868713 1.0
C C1 1 0.00000000 0.00000000 0.04131287 1.0
C C2 1 0.00000000 0.00000000 0.81927314 1.0
C C3 1 0.00000000 0.00000000 0.73564593 1.0
C C4 1 0.33333333 0.66666667 0.84739353 1.0
C C5 1 0.33333333 0.66666667 0.93102074 1.0
C C6 1 0.66666667 0.33333333 0.29202046 1.0
C C7 1 0.66666667 0.33333333 0.37464621 1.0
C C8 1 0.66666667 0.33333333 0.15260647 1.0
C C9 1 0.66666667 0.33333333 0.06897926 1.0
C C10 1 0.00000000 0.00000000 0.18072686 1.0
C C11 1 1.00000000 0.00000000 0.26435407 1.0
C C12 1 0.33333333 0.66666667 0.62535379 1.0
C C13 1 0.33333333 0.66666667 0.70797954 1.0
C C14 1 0.33333333 0.66666667 0.48593980 1.0
C C15 1 0.33333333 0.66666667 0.40231260 1.0
C C16 1 0.66666667 0.33333333 0.51406020 1.0
C C17 1 0.66666667 0.33333333 0.59768740 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 12 |
[
[
0.72971337,
0.27960845,
0.73695416
],
[
0.22983108,
0.94426686,
0.98428051
],
[
0.72963259,
0.44427629,
0.98433906
],
[
0.72971452,
0.0008885,
0.31866972
],
[
0.22964769,
0.3333333333333333,
0.0678227
],
[
0.72971784,
0.72369707,
0.402675
],
[
0.72990817,
0.89078242,
0.65349667
],
[
0.72978761,
0.83331698,
0.06777791
],
[
0.22970871,
0.50087545,
0.31869413
],
[
0.22993391,
0.77959803,
0.73689364
],
[
0.22973985,
0.39079034,
0.65355187
],
[
0.22969577,
0.22369217,
0.40271053
]
] |
[
[
2.4784199824422686,
0,
0.0002950099379702886
],
[
-0.000007688251028851163,
3.8892105015235705,
-1.8097818607997114
],
[
0,
0,
6.78213
]
] |
[
true,
true,
true
] |
C-130561-7361-3
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.39052000
_cell_length_b 2.46339000
_cell_length_c 5.28328000
_cell_angle_alpha 90.04643000
_cell_angle_beta 93.41873000
_cell_angle_gamma 111.02161000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 41.10503816
_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 -0.03065817 0.89999286 0.25359132 1
C C1 1 0.78166230 0.30657524 0.12793079 1
C C2 1 1.14160861 0.48564528 0.93134359 1
C C3 1 0.32928332 0.07839948 0.05705888 1
C C4 1 0.03797285 0.93827502 0.52945972 1
C C5 1 0.07368199 0.45561122 0.65548899 1
| -154.166113 | 12 | 12 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.32980461
_cell_length_b 2.46339000
_cell_length_c 5.28328000
_cell_angle_alpha 90.00000000
_cell_angle_beta 93.68087031
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 82.21106578
_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 0.79282621 0.00000000 0.33887614 1.0
C C1 1 0.88666597 0.50000000 0.46453667 1.0
C C2 1 0.20717379 0.00000000 0.66112386 1.0
C C3 1 0.11333403 0.50000000 0.53546333 1.0
C C4 1 0.25851070 0.50000000 0.06300774 1.0
C C5 1 0.24148930 0.00000000 0.93699226 1.0
C C6 1 0.29282621 0.50000000 0.33887614 1.0
C C7 1 0.38666597 0.00000000 0.46453667 1.0
C C8 1 0.70717379 0.50000000 0.66112386 1.0
C C9 1 0.61333402 0.00000000 0.53546333 1.0
C C10 1 0.75851070 0.00000000 0.06300774 1.0
C C11 1 0.74148930 0.50000000 0.93699226 1.0
|
[
6,
6,
6,
6,
6,
6
] | 6 |
[
[
0.96934183,
0.89999286,
0.25359132
],
[
0.7816623,
0.30657524,
0.12793079
],
[
0.14160861000000002,
0.48564528,
0.93134359
],
[
0.32928332,
0.07839948,
0.05705888
],
[
0.03797285,
0.93827502,
0.52945972
],
[
0.07368199,
0.45561122,
0.65548899
]
] |
[
[
3.3844861876255687,
0,
-0.20218584562659872
],
[
-0.8853619973079829,
2.2987867323686864,
-0.00199622356400523
],
[
0,
0,
5.28328
]
] |
[
true,
true,
true
] |
C-92120-3753-32
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47515000
_cell_length_b 3.67943000
_cell_length_c 4.83395000
_cell_angle_alpha 122.00476000
_cell_angle_beta 75.73888000
_cell_angle_gamma 109.40114000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.07598656
_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 -0.02312477 0.33566779 0.07251284 1
C C1 1 0.20216706 0.57469869 0.86521758 1
C C2 1 0.65807391 0.98936420 0.36966989 1
C C3 1 0.46023352 0.51676434 0.29378019 1
C C4 1 0.78100227 0.86274762 -0.00349483 1
C C5 1 0.23679481 0.27751366 0.50090784 1
| -154.311489 | 12 | 12 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.94106268
_cell_length_b 2.47515000
_cell_length_c 4.24879890
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.03387294
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 70.15547950
_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 0.23823546 0.50000000 0.38936632 1.0
C C1 1 0.01507238 0.50000000 0.18207107 1.0
C C2 1 0.05996577 0.00000000 0.68652337 1.0
C C3 1 0.26176454 0.00000000 0.61063368 1.0
C C4 1 0.94003423 0.00000000 0.31347663 1.0
C C5 1 0.98492762 0.50000000 0.81792893 1.0
C C6 1 0.73823546 0.00000000 0.38936632 1.0
C C7 1 0.51507238 0.00000000 0.18207107 1.0
C C8 1 0.55996577 0.50000000 0.68652337 1.0
C C9 1 0.76176454 0.50000000 0.61063368 1.0
C C10 1 0.44003423 0.50000000 0.31347663 1.0
C C11 1 0.48492762 0.00000000 0.81792893 1.0
|
[
6,
6,
6,
6,
6,
6
] | 6 |
[
[
0.97687523,
0.33566779,
0.07251284
],
[
0.20216706,
0.57469869,
0.86521758
],
[
0.65807391,
0.9893642,
0.36966989
],
[
0.46023352,
0.51676434,
0.29378019
],
[
0.78100227,
0.86274762,
0.99650517
],
[
0.23679481,
0.27751366,
0.50090784
]
] |
[
[
2.3988735941982746,
0,
0.6097319095785062
],
[
-0.7654406594764108,
3.024825859020339,
-1.9500600617217374
],
[
0,
0,
4.83395
]
] |
[
true,
true,
true
] |
C-145323-1843-4
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.78742000
_cell_length_b 3.39937000
_cell_length_c 3.39753000
_cell_angle_alpha 86.12590000
_cell_angle_beta 77.36680000
_cell_angle_gamma 57.34542000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 45.33984164
_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 0.28115341 0.14396970 0.93358216 1
C C1 1 0.49075894 0.31666728 0.07160935 1
C C2 1 0.72649386 0.88997621 0.26135586 1
C C3 1 0.93662440 0.54402804 0.87815987 1
C C4 1 0.27728157 0.79020476 0.29217686 1
C C5 1 -0.06087442 -0.10243903 0.52287477 1
C C6 1 0.72611128 0.37124558 0.74349739 1
C C7 1 0.49131576 0.79711457 0.55140073 1
| -154.32647 | 12 | 12 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.64093354
_cell_length_b 4.96584221
_cell_length_c 4.11252404
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.91040504
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 90.67970048
_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 0.02771114 0.00000000 0.82773549 1.0
C C1 1 0.40557318 0.23983485 0.61812997 1.0
C C2 1 0.59442682 0.23983485 0.38187003 1.0
C C3 1 0.97228886 0.00000000 0.17226451 1.0
C C4 1 0.88582688 0.50000000 0.83160733 1.0
C C5 1 0.61417312 0.00000000 0.16839267 1.0
C C6 1 0.09442682 0.26016515 0.38187003 1.0
C C7 1 0.90557318 0.26016515 0.61812997 1.0
C C8 1 0.52771115 0.50000000 0.82773549 1.0
C C9 1 0.90557318 0.73983485 0.61812997 1.0
C C10 1 0.09442682 0.73983485 0.38187003 1.0
C C11 1 0.47228886 0.50000000 0.17226451 1.0
C C12 1 0.38582688 0.00000000 0.83160733 1.0
C C13 1 0.11417312 0.50000000 0.16839267 1.0
C C14 1 0.59442682 0.76016515 0.38187003 1.0
C C15 1 0.40557318 0.76016515 0.61812997 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6
] | 8 |
[
[
0.28115341,
0.1439697,
0.93358216
],
[
0.49075894,
0.31666728,
0.07160935
],
[
0.72649386,
0.88997621,
0.26135586
],
[
0.9366244,
0.54402804,
0.87815987
],
[
0.27728157,
0.79020476,
0.29217686
],
[
0.93912558,
0.89756097,
0.52287477
],
[
0.72611128,
0.37124558,
0.74349739
],
[
0.49131576,
0.79711457,
0.55140073
]
] |
[
[
4.671517496099072,
0,
1.0470503999522927
],
[
1.8282376088686751,
2.8566610872886833,
0.2296760213622347
],
[
0,
0,
3.39753
]
] |
[
true,
true,
true
] |
C-90798-810-27
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.44645000
_cell_length_b 6.23254000
_cell_length_c 5.96397000
_cell_angle_alpha 115.25424000
_cell_angle_beta 105.78823000
_cell_angle_gamma 93.73201000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 77.40830701
_cell_formula_units_Z 12
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 1.22751797 0.76670127 0.87761957 1
C C1 1 0.37419799 0.54463182 0.22853339 1
C C2 1 -0.01418244 -0.01002656 0.29577035 1
C C3 1 0.12654031 0.76787860 0.64718355 1
C C4 1 0.59699673 -0.00954136 0.45088074 1
C C5 1 0.76336974 0.54446120 0.07367717 1
C C6 1 0.93912915 0.21656623 0.26865962 1
C C7 1 0.43058483 0.31855241 0.25660746 1
C C8 1 0.48397584 0.31829770 0.81925999 1
C C9 1 -0.12645596 0.21654307 0.70495174 1
C C10 1 0.54646975 0.76787087 0.50284530 1
C C11 1 0.80846250 0.76685874 1.02155773 1
| -154.260373 | 12 | 12 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.79779134
_cell_length_b 11.02675819
_cell_length_c 2.44645000
_cell_angle_alpha 90.00000000
_cell_angle_beta 98.16829945
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C24
_cell_volume 154.81689557
_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 0.38419333 0.00000000 0.43527082 1.0
C C1 1 0.92224478 0.11103472 0.23103702 1.0
C C2 1 0.07775522 0.88896528 0.76896298 1.0
C C3 1 0.61580667 0.00000000 0.56472918 1.0
C C4 1 0.92224478 0.88896528 0.23103702 1.0
C C5 1 0.07775522 0.11103472 0.76896298 1.0
C C6 1 0.71808576 0.27506752 0.75584195 1.0
C C7 1 0.78191424 0.22493248 0.24415805 1.0
C C8 1 0.21808576 0.22493248 0.75584195 1.0
C C9 1 0.28191424 0.27506752 0.24415805 1.0
C C10 1 0.75955240 0.00000000 0.12899687 1.0
C C11 1 0.24044760 0.00000000 0.87100313 1.0
C C12 1 0.88419333 0.50000000 0.43527082 1.0
C C13 1 0.42224478 0.61103472 0.23103702 1.0
C C14 1 0.57775522 0.38896528 0.76896298 1.0
C C15 1 0.11580667 0.50000000 0.56472918 1.0
C C16 1 0.42224478 0.38896528 0.23103702 1.0
C C17 1 0.57775522 0.61103472 0.76896298 1.0
C C18 1 0.21808576 0.77506752 0.75584195 1.0
C C19 1 0.28191424 0.72493248 0.24415805 1.0
C C20 1 0.71808576 0.72493248 0.75584195 1.0
C C21 1 0.78191424 0.77506752 0.24415805 1.0
C C22 1 0.25955240 0.50000000 0.12899687 1.0
C C23 1 0.74044760 0.50000000 0.87100313 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 12 |
[
[
0.22751797000000007,
0.76670127,
0.87761957
],
[
0.37419799,
0.54463182,
0.22853339
],
[
0.98581756,
0.98997344,
0.29577035
],
[
0.12654031,
0.7678786,
0.64718355
],
[
0.59699673,
0.99045864,
0.45088074
],
[
0.76336974,
0.5444612,
0.07367717
],
[
0.93912915,
0.21656623,
0.26865962
],
[
0.43058483,
0.31855241,
0.25660746
],
[
0.48397584,
0.3182977,
0.81925999
],
[
0.87354404,
0.21654307,
0.70495174
],
[
0.54646975,
0.76787087,
0.5028453
],
[
0.8084625,
0.76685874,
0.021557730000000053
]
] |
[
[
2.354154998471154,
0,
-0.6656364215345203
],
[
-1.173417391434254,
5.513369068307545,
-2.659023879868178
],
[
0,
0,
5.96397
]
] |
[
true,
true,
true
] |
C-41314-763-48
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42670000
_cell_length_b 4.87509000
_cell_length_c 4.22636000
_cell_angle_alpha 88.71382000
_cell_angle_beta 89.97357000
_cell_angle_gamma 60.15782000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.35525691
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 1.02375592 0.18628406 0.28267634 1
C C1 1 0.60857527 0.10142856 0.78811580 1
C C2 1 -0.03755585 0.24745753 0.93442473 1
C C3 1 0.54834047 0.16173108 0.43938841 1
C C4 1 -0.04312052 0.75294011 0.84969275 1
C C5 1 0.61363490 0.59632807 0.87426556 1
| -154.320579 | 63 | 63 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.90153406
_cell_length_b 6.05467547
_cell_length_c 2.42670000
_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 86.71053751
_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 0.20439549 0.71667197 0.75000000 1.0
C C1 1 0.50000000 0.92696395 0.25000000 1.0
C C2 1 0.50000000 0.07303605 0.75000000 1.0
C C3 1 0.29560451 0.78332803 0.25000000 1.0
C C4 1 0.20439549 0.28332803 0.25000000 1.0
C C5 1 0.29560451 0.21667197 0.75000000 1.0
C C6 1 0.70439549 0.21667197 0.75000000 1.0
C C7 1 0.00000000 0.42696395 0.25000000 1.0
C C8 1 0.00000000 0.57303605 0.75000000 1.0
C C9 1 0.79560451 0.28332803 0.25000000 1.0
C C10 1 0.70439549 0.78332803 0.25000000 1.0
C C11 1 0.79560451 0.71667197 0.75000000 1.0
|
[
6,
6,
6,
6,
6,
6
] | 6 |
[
[
0.02375591999999993,
0.18628406,
0.28267634
],
[
0.60857527,
0.10142856,
0.7881158
],
[
0.96244415,
0.24745753,
0.93442473
],
[
0.54834047,
0.16173108,
0.43938841
],
[
0.95687948,
0.75294011,
0.84969275
],
[
0.6136349,
0.59632807,
0.87426556
]
] |
[
[
2.426699741812538,
0,
0.0011194136683443175
],
[
2.425856272116741,
4.22726265369078,
0.10942719882667705
],
[
0,
0,
4.22636
]
] |
[
true,
true,
true
] |
C-193922-5339-44
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.35818000
_cell_length_b 3.30457000
_cell_length_c 7.56597000
_cell_angle_alpha 91.06666000
_cell_angle_beta 76.99926000
_cell_angle_gamma 94.09727000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C14
_cell_volume 81.60058987
_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 0.88504524 0.96913556 0.34402035 1
C C1 1 0.60156533 0.90825103 0.74360098 1
C C2 1 0.88884943 0.77870742 0.03095312 1
C C3 1 0.65110406 0.05480548 0.93338536 1
C C4 1 0.39127592 0.46977002 0.33415259 1
C C5 1 0.92937863 0.63755558 0.63560479 1
C C6 1 0.22481351 0.14185627 0.03067969 1
C C7 1 0.79102771 0.63405320 0.22478547 1
C C8 1 0.49920057 0.14054807 0.45357640 1
C C9 1 0.24791475 0.55113282 0.73928673 1
C C10 1 0.16009103 0.80136281 0.45354221 1
C C11 1 0.10342353 1.30279080 0.22418405 1
C C12 1 0.57326585 0.28141103 0.63550781 1
C C13 1 0.01327876 0.40734581 0.92148774 1
| -154.289473 | 1 | 1 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.30457000
_cell_length_b 3.35818000
_cell_length_c 7.55576419
_cell_angle_alpha 102.66118173
_cell_angle_beta 89.24852638
_cell_angle_gamma 94.09727000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C14
_cell_volume 81.60058987
_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 0.03086444 0.77093441 0.65597965 1.0
C C1 1 0.09174897 0.65483369 0.25639902 1.0
C C2 1 0.22129258 0.08019745 0.96904688 1.0
C C3 1 0.94519452 0.41551058 0.06661464 1.0
C C4 1 0.53022998 0.27457149 0.66584741 1.0
C C5 1 0.36244442 0.43501658 0.36439521 1.0
C C6 1 0.85814373 0.74450680 0.96932031 1.0
C C7 1 0.36594680 0.98418682 0.77521453 1.0
C C8 1 0.85945193 0.04722303 0.54642360 1.0
C C9 1 0.44886718 0.01279852 0.26071327 1.0
C C10 1 0.19863719 0.38636676 0.54645779 1.0
C C11 1 0.69720920 0.67239242 0.77581595 1.0
C C12 1 0.71858897 0.79122634 0.36449219 1.0
C C13 1 0.59265419 0.06523350 0.07851226 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 14 |
[
[
0.88504524,
0.96913556,
0.34402035
],
[
0.60156533,
0.90825103,
0.74360098
],
[
0.88884943,
0.77870742,
0.03095312
],
[
0.65110406,
0.05480548,
0.93338536
],
[
0.39127592,
0.46977002,
0.33415259
],
[
0.92937863,
0.63755558,
0.63560479
],
[
0.22481351,
0.14185627,
0.03067969
],
[
0.79102771,
0.6340532,
0.22478547
],
[
0.49920057,
0.14054807,
0.4535764
],
[
0.24791475,
0.55113282,
0.73928673
],
[
0.16009103,
0.80136281,
0.45354221
],
[
0.10342353,
0.3027907999999999,
0.22418405
],
[
0.57326585,
0.28141103,
0.63550781
],
[
0.01327876,
0.40734581,
0.92148774
]
] |
[
[
3.272100307229366,
0,
0.7554683923431128
],
[
-0.22811958322016554,
3.296112867077179,
-0.061516730567547626
],
[
0,
0,
7.56597
]
] |
[
true,
true,
true
] |
C-157701-8688-1
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48732000
_cell_length_b 3.60392000
_cell_length_c 7.31147000
_cell_angle_alpha 89.56967000
_cell_angle_beta 99.74808000
_cell_angle_gamma 69.77962000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 60.45882407
_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 0.09563037 -0.10063120 0.74851806 1
C C1 1 0.73882344 0.28649488 0.42619038 1
C C2 1 0.46835707 0.68796024 0.28885602 1
C C3 1 0.83918839 0.29532548 0.63085650 1
C C4 1 -0.09484292 0.51846289 0.99145828 1
C C5 1 0.27362338 0.12711765 0.33467860 1
C C6 1 0.00303955 0.52837333 0.19706167 1
C C7 1 0.64982325 0.91345043 0.87373807 1
C C8 1 0.28321755 0.48224484 0.70588713 1
C C9 1 0.46292522 0.32944356 0.91719119 1
| -154.202017 | 12 | 12 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.76362299
_cell_length_b 2.48732000
_cell_length_c 7.73833685
_cell_angle_alpha 90.00000000
_cell_angle_beta 111.74850171
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C20
_cell_volume 120.91770288
_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 0.28413725 0.00000000 0.56261000 1.0
C C1 1 0.75173806 0.50000000 0.88493768 1.0
C C2 1 0.61967255 0.50000000 0.02227205 1.0
C C3 1 0.64498970 0.50000000 0.68027156 1.0
C C4 1 0.35501030 0.50000000 0.31972844 1.0
C C5 1 0.88032745 0.00000000 0.97772795 1.0
C C6 1 0.74826194 0.00000000 0.11506232 1.0
C C7 1 0.21586275 0.50000000 0.43739000 1.0
C C8 1 0.51401470 0.00000000 0.60524093 1.0
C C9 1 0.48598530 0.00000000 0.39475907 1.0
C C10 1 0.78413726 0.50000000 0.56261000 1.0
C C11 1 0.25173806 0.00000000 0.88493768 1.0
C C12 1 0.11967255 0.00000000 0.02227205 1.0
C C13 1 0.14498970 0.00000000 0.68027156 1.0
C C14 1 0.85501030 0.00000000 0.31972844 1.0
C C15 1 0.38032745 0.50000000 0.97772795 1.0
C C16 1 0.24826194 0.50000000 0.11506232 1.0
C C17 1 0.71586274 0.00000000 0.43739000 1.0
C C18 1 0.01401470 0.50000000 0.60524093 1.0
C C19 1 0.98598530 0.50000000 0.39475907 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 10 |
[
[
0.09563037,
0.8993688,
0.74851806
],
[
0.73882344,
0.28649488,
0.42619038
],
[
0.46835707,
0.68796024,
0.28885602
],
[
0.83918839,
0.29532548,
0.6308565
],
[
0.90515708,
0.51846289,
0.99145828
],
[
0.27362338,
0.12711765,
0.3346786
],
[
0.00303955,
0.52837333,
0.19706167
],
[
0.64982325,
0.91345043,
0.87373807
],
[
0.28321755,
0.48224484,
0.70588713
],
[
0.46292522,
0.32944356,
0.91719119
]
] |
[
[
2.451407410872361,
0,
-0.42114426069942684
],
[
1.2685284130230277,
3.373179861165335,
0.0270676186963302
],
[
0,
0,
7.31147
]
] |
[
true,
true,
true
] |
C-184060-4400-29
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47350000
_cell_length_b 3.71874000
_cell_length_c 4.24537000
_cell_angle_alpha 64.10079000
_cell_angle_beta 89.89351000
_cell_angle_gamma 89.77362000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.12787292
_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 0.58782430 0.52032319 1.01468568 1
C C1 1 0.58785322 0.67726591 0.29273059 1
C C2 1 0.58799541 0.08538557 0.29252044 1
C C3 1 0.08781915 0.63147747 0.79340391 1
C C4 1 1.08772250 1.06610804 0.51547417 1
C C5 1 0.08801162 0.47410902 0.51560290 1
| -154.278504 | 63 | 63 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.71874000
_cell_length_b 7.63796900
_cell_length_c 2.47350000
_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 70.25635612
_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 0.44493626 0.25000000 1.0
C C1 1 0.79596518 0.30591380 0.25000000 1.0
C C2 1 0.20403482 0.30591380 0.25000000 1.0
C C3 1 0.00000000 0.05506374 0.75000000 1.0
C C4 1 0.29596518 0.19408620 0.75000000 1.0
C C5 1 0.70403482 0.19408620 0.75000000 1.0
C C6 1 0.00000000 0.94493626 0.25000000 1.0
C C7 1 0.29596518 0.80591380 0.25000000 1.0
C C8 1 0.70403482 0.80591380 0.25000000 1.0
C C9 1 0.50000000 0.55506374 0.75000000 1.0
C C10 1 0.79596518 0.69408620 0.75000000 1.0
C C11 1 0.20403482 0.69408620 0.75000000 1.0
|
[
6,
6,
6,
6,
6,
6
] | 6 |
[
[
0.5878243,
0.52032319,
0.014685679999999923
],
[
0.58785322,
0.67726591,
0.29273059
],
[
0.58799541,
0.08538557,
0.29252044
],
[
0.08781915,
0.63147747,
0.79340391
],
[
0.08772249999999993,
0.06610804000000003,
0.51547417
],
[
0.08801162,
0.47410902,
0.5156029
]
] |
[
[
2.473495727774349,
0,
0.004597247224641829
],
[
0.011674072132879914,
3.345223521455977,
1.6243061580679634
],
[
0,
0,
4.24537
]
] |
[
true,
true,
true
] |
C-34663-3579-13
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.50003000
_cell_length_b 5.44542000
_cell_length_c 5.72910000
_cell_angle_alpha 44.71952000
_cell_angle_beta 64.11974000
_cell_angle_gamma 62.65984000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 47.98638359
_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 0.70497010 0.05771236 0.79346081 1
C C1 1 0.21370759 0.48481226 0.85790036 1
C C2 1 0.65926696 0.97330437 0.42395117 1
C C3 1 0.73961280 0.27434447 1.04220220 1
C C4 1 1.07934611 0.97859866 -0.00186288 1
C C5 1 0.03451124 0.89401312 0.62854382 1
C C6 1 0.52535899 0.46696657 0.56386950 1
C C7 1 0.99878630 0.67746558 0.37966262 1
| -154.239391 | 10 | 10 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25910935
_cell_length_b 2.50003000
_cell_length_c 4.83714236
_cell_angle_alpha 90.00000000
_cell_angle_beta 111.30232023
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 47.98638443
_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 0.41754150 0.50000000 0.33569189 1.0
C C1 1 0.35310196 0.50000000 0.84415244 1.0
C C2 1 0.78705114 0.00000000 0.78960951 1.0
C C3 1 0.16880012 0.00000000 0.87031839 1.0
C C4 1 0.21294886 0.00000000 0.21039049 1.0
C C5 1 0.58245850 0.50000000 0.66430811 1.0
C C6 1 0.64689804 0.50000000 0.15584756 1.0
C C7 1 0.83119988 0.00000000 0.12968161 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6
] | 8 |
[
[
0.7049701,
0.05771236,
0.79346081
],
[
0.21370759,
0.48481226,
0.85790036
],
[
0.65926696,
0.97330437,
0.42395117
],
[
0.7396128,
0.27434447,
0.04220219999999997
],
[
0.07934610999999991,
0.97859866,
0.99813712
],
[
0.03451124,
0.89401312,
0.62854382
],
[
0.52535899,
0.46696657,
0.5638695
],
[
0.9987863,
0.67746558,
0.37966262
]
] |
[
[
2.249297531265803,
0,
1.0912426937861104
],
[
0.9025305904050719,
3.7237859750649065,
3.869296515090693
],
[
0,
0,
5.7291
]
] |
[
true,
true,
true
] |
C-141022-7340-30
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.71586000
_cell_length_b 3.71307000
_cell_length_c 7.55532000
_cell_angle_alpha 100.41012000
_cell_angle_beta 101.97906000
_cell_angle_gamma 102.11151000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C14
_cell_volume 96.92386080
_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 0.20454762 1.06005312 0.65271096 1
C C1 1 1.01735789 0.05584445 0.46009002 1
C C2 1 0.13660728 0.71247057 0.23714219 1
C C3 1 0.75549432 0.50943859 0.65288601 1
C C4 1 0.62756466 0.43048994 0.94702766 1
C C5 1 0.52886151 0.33235917 0.74965748 1
C C6 1 0.12762856 0.93180754 -0.05286309 1
C C7 1 0.02856336 0.83287675 0.74972364 1
C C8 1 0.40487463 0.44397375 0.23543387 1
C C9 1 0.39945597 0.25681077 0.04416547 1
C C10 1 0.82723976 0.63520258 0.34855126 1
C C11 1 0.94997846 0.70550850 0.04393184 1
C C12 1 0.32543536 0.13365990 0.34834045 1
C C13 1 0.74909532 0.32413317 0.46161303 1
| -154.124214 | 69 | 69 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66955732
_cell_length_b 5.77790993
_cell_length_c 14.37191902
_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 C56
_cell_volume 387.75842236
_cell_formula_units_Z 56
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_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 0.77530727 0.90196504 1.0
C C1 1 0.50000000 0.86679780 0.80565457 1.0
C C2 1 0.00000000 0.13320220 0.69434543 1.0
C C3 1 0.00000000 0.72469273 0.90196504 1.0
C C4 1 0.75000000 0.75000000 0.04912339 1.0
C C5 1 0.75000000 0.75000000 0.95087661 1.0
C C6 1 0.75000000 0.25000000 0.04912339 1.0
C C7 1 0.75000000 0.25000000 0.95087661 1.0
C C8 1 0.00000000 0.86679780 0.69434543 1.0
C C9 1 0.00000000 0.77530727 0.59803496 1.0
C C10 1 0.25000000 0.75000000 0.75000000 1.0
C C11 1 0.50000000 0.72469273 0.59803496 1.0
C C12 1 0.75000000 0.75000000 0.75000000 1.0
C C13 1 0.00000000 0.63320220 0.80565457 1.0
C C14 1 0.50000000 0.27530727 0.40196504 1.0
C C15 1 0.50000000 0.36679780 0.30565457 1.0
C C16 1 0.00000000 0.63320220 0.19434543 1.0
C C17 1 0.00000000 0.22469273 0.40196504 1.0
C C18 1 0.75000000 0.25000000 0.54912339 1.0
C C19 1 0.75000000 0.25000000 0.45087660 1.0
C C20 1 0.75000000 0.75000000 0.54912339 1.0
C C21 1 0.75000000 0.75000000 0.45087660 1.0
C C22 1 0.00000000 0.36679780 0.19434543 1.0
C C23 1 0.00000000 0.27530727 0.09803496 1.0
C C24 1 0.25000000 0.25000000 0.25000000 1.0
C C25 1 0.50000000 0.22469273 0.09803496 1.0
C C26 1 0.75000000 0.25000000 0.25000000 1.0
C C27 1 0.00000000 0.13320220 0.30565457 1.0
C C28 1 0.00000000 0.77530727 0.40196504 1.0
C C29 1 0.00000000 0.86679780 0.30565457 1.0
C C30 1 0.50000000 0.13320220 0.19434543 1.0
C C31 1 0.50000000 0.72469273 0.40196504 1.0
C C32 1 0.25000000 0.75000000 0.54912339 1.0
C C33 1 0.25000000 0.75000000 0.45087660 1.0
C C34 1 0.25000000 0.25000000 0.54912339 1.0
C C35 1 0.25000000 0.25000000 0.45087660 1.0
C C36 1 0.50000000 0.86679780 0.19434543 1.0
C C37 1 0.50000000 0.77530727 0.09803496 1.0
C C38 1 0.75000000 0.75000000 0.25000000 1.0
C C39 1 0.00000000 0.72469273 0.09803496 1.0
C C40 1 0.25000000 0.75000000 0.25000000 1.0
C C41 1 0.50000000 0.63320220 0.30565457 1.0
C C42 1 0.00000000 0.27530727 0.90196504 1.0
C C43 1 0.00000000 0.36679780 0.80565457 1.0
C C44 1 0.50000000 0.63320220 0.69434543 1.0
C C45 1 0.50000000 0.22469273 0.90196504 1.0
C C46 1 0.25000000 0.25000000 0.04912339 1.0
C C47 1 0.25000000 0.25000000 0.95087661 1.0
C C48 1 0.25000000 0.75000000 0.04912339 1.0
C C49 1 0.25000000 0.75000000 0.95087661 1.0
C C50 1 0.50000000 0.36679780 0.69434543 1.0
C C51 1 0.50000000 0.27530727 0.59803496 1.0
C C52 1 0.75000000 0.25000000 0.75000000 1.0
C C53 1 0.00000000 0.22469273 0.59803496 1.0
C C54 1 0.25000000 0.25000000 0.75000000 1.0
C C55 1 0.50000000 0.13320220 0.80565457 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 14 |
[
[
0.20454762,
0.06005312000000007,
0.65271096
],
[
0.017357889999999987,
0.05584445,
0.46009002
],
[
0.13660728,
0.71247057,
0.23714219
],
[
0.75549432,
0.50943859,
0.65288601
],
[
0.62756466,
0.43048994,
0.94702766
],
[
0.52886151,
0.33235917,
0.74965748
],
[
0.12762856,
0.93180754,
0.94713691
],
[
0.02856336,
0.83287675,
0.74972364
],
[
0.40487463,
0.44397375,
0.23543387
],
[
0.39945597,
0.25681077,
0.04416547
],
[
0.82723976,
0.63520258,
0.34855126
],
[
0.94997846,
0.7055085,
0.04393184
],
[
0.32543536,
0.1336599,
0.34834045
],
[
0.74909532,
0.32413317,
0.46161303
]
] |
[
[
3.6349416538457824,
0,
-0.7712423177814428
],
[
-0.9387538229742897,
3.5292335386314684,
-0.6709252674851055
],
[
0,
0,
7.55532
]
] |
[
true,
true,
true
] |
C-177248-5809-16
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46507000
_cell_length_b 3.36581000
_cell_length_c 6.40660000
_cell_angle_alpha 60.68749000
_cell_angle_beta 84.75125000
_cell_angle_gamma 101.04065000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 44.41320579
_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 0.93994328 0.11757562 0.01023519 1
C C1 1 0.46599002 0.56174365 0.42957192 1
C C2 1 0.41805024 0.84597399 0.01033669 1
C C3 1 0.34580369 0.37562928 0.25012491 1
C C4 1 0.88587504 0.40178352 0.59051799 1
C C5 1 1.01147347 0.58816972 0.77011845 1
C C6 1 0.58485201 0.85628539 0.77042494 1
C C7 1 0.77213775 0.10762903 0.24979811 1
| -154.134686 | 12 | 12 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46507000
_cell_length_b 10.90779652
_cell_length_c 3.36581000
_cell_angle_alpha 90.00000000
_cell_angle_beta 101.04065000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 88.82647966
_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 0.23905348 0.50000000 0.86424994 1.0
C C1 1 0.50000000 0.70966836 0.00000000 1.0
C C2 1 0.76094652 0.50000000 0.13575006 1.0
C C3 1 0.71324821 0.61994486 0.36630655 1.0
C C4 1 0.00000000 0.79033164 0.00000000 1.0
C C5 1 0.78675179 0.88005514 0.63369345 1.0
C C6 1 0.21324821 0.88005514 0.36630655 1.0
C C7 1 0.28675179 0.61994486 0.63369345 1.0
C C8 1 0.73905348 0.00000000 0.86424994 1.0
C C9 1 0.00000000 0.20966836 0.00000000 1.0
C C10 1 0.26094652 0.00000000 0.13575006 1.0
C C11 1 0.21324821 0.11994486 0.36630655 1.0
C C12 1 0.50000000 0.29033164 0.00000000 1.0
C C13 1 0.28675179 0.38005514 0.63369345 1.0
C C14 1 0.71324821 0.38005514 0.36630655 1.0
C C15 1 0.78675179 0.11994486 0.63369345 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6
] | 8 |
[
[
0.93994328,
0.11757562,
0.01023519
],
[
0.46599002,
0.56174365,
0.42957192
],
[
0.41805024,
0.84597399,
0.01033669
],
[
0.34580369,
0.37562928,
0.25012491
],
[
0.88587504,
0.40178352,
0.59051799
],
[
0.011473470000000097,
0.58816972,
0.77011845
],
[
0.58485201,
0.85628539,
0.77042494
],
[
0.77213775,
0.10762903,
0.24979811
]
] |
[
[
2.454733773142193,
0,
0.2255043411890121
],
[
-0.7986610076417686,
2.824100286688727,
1.6478091884976516
],
[
0,
0,
6.4066
]
] |
[
true,
true,
true
] |
C-177276-5156-6
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48313000
_cell_length_b 2.53992000
_cell_length_c 7.44449000
_cell_angle_alpha 99.07021000
_cell_angle_beta 89.99483000
_cell_angle_gamma 90.01013000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 46.36494418
_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 0.51216447 0.89882642 0.61709055 1
C C1 1 0.51189544 0.56268824 0.97385022 1
C C2 1 1.01210787 0.28630159 0.38424975 1
C C3 1 1.01209800 -0.04618229 0.73563788 1
C C4 1 0.51167300 1.11750858 0.09582571 1
C C5 1 0.01198083 0.50805243 0.85482915 1
C C6 1 0.01165072 0.17450049 0.20601917 1
C C7 1 0.51215236 0.34334434 0.49453687 1
| -154.34873 | 10 | 10 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.53992000
_cell_length_b 2.48313000
_cell_length_c 7.44449000
_cell_angle_alpha 90.00000000
_cell_angle_beta 99.07021000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 46.36494500
_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 0.33193091 0.50000000 0.67837983 1.0
C C1 1 0.66806909 0.50000000 0.32162017 1.0
C C2 1 0.94445574 0.00000000 0.91122063 1.0
C C3 1 0.27693962 0.00000000 0.55983251 1.0
C C4 1 0.11324875 0.50000000 0.19964467 1.0
C C5 1 0.72306038 0.00000000 0.44016749 1.0
C C6 1 0.05554426 0.00000000 0.08877937 1.0
C C7 1 0.88675125 0.50000000 0.80035533 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6
] | 8 |
[
[
0.51216447,
0.89882642,
0.61709055
],
[
0.51189544,
0.56268824,
0.97385022
],
[
0.01210786999999991,
0.28630159,
0.38424975
],
[
0.012097999999999942,
0.95381771,
0.73563788
],
[
0.511673,
0.11750857999999997,
0.09582571
],
[
0.01198083,
0.50805243,
0.85482915
],
[
0.01165072,
0.17450049,
0.20601917
],
[
0.51215236,
0.34334434,
0.49453687
]
] |
[
[
2.4831299898910677,
0,
0.00022406156599513613
],
[
-0.00041293262558523495,
2.508160564969175,
-0.4004048154307758
],
[
0,
0,
7.44449
]
] |
[
true,
true,
true
] |
C-40089-3949-25
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.43853000
_cell_length_b 2.55231000
_cell_length_c 7.30236000
_cell_angle_alpha 119.38320000
_cell_angle_beta 90.97232000
_cell_angle_gamma 89.12253000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 39.59540005
_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 0.40421230 -0.03548274 0.83255309 1
C C1 1 0.41233063 0.31011407 0.05396933 1
C C2 1 0.90096511 0.79618770 0.72483832 1
C C3 1 0.90298540 0.46077818 0.49494994 1
C C4 1 0.91558094 0.47913729 0.16168254 1
C C5 1 0.91211253 0.81620899 0.39154458 1
| -154.070257 | 10 | 10 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.55231000
_cell_length_b 2.43853000
_cell_length_c 6.44588660
_cell_angle_alpha 90.00000000
_cell_angle_beta 99.20003929
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 39.60237618
_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 0.06209029 0.50000000 0.61070812 1.0
C C1 1 0.93790971 0.50000000 0.38929188 1.0
C C2 1 0.12270508 0.00000000 0.71842289 1.0
C C3 1 0.22822621 0.00000000 0.94831127 1.0
C C4 1 0.87729492 0.00000000 0.28157711 1.0
C C5 1 0.77177379 0.00000000 0.05168873 1.0
|
[
6,
6,
6,
6,
6,
6
] | 6 |
[
[
0.4042123,
0.96451726,
0.83255309
],
[
0.41233063,
0.31011407,
0.05396933
],
[
0.90096511,
0.7961877,
0.72483832
],
[
0.9029854,
0.46077818,
0.49494994
],
[
0.91558094,
0.47913729,
0.16168254
],
[
0.91211253,
0.81620899,
0.39154458
]
] |
[
[
2.4381788757231573,
0,
-0.041380319928228534
],
[
0.01783849196813981,
2.2239034650644953,
-1.2522865097007283
],
[
0,
0,
7.30236
]
] |
[
true,
true,
true
] |
C-193960-2739-4
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48173000
_cell_length_b 4.21906000
_cell_length_c 3.68786000
_cell_angle_alpha 75.01482000
_cell_angle_beta 70.35961000
_cell_angle_gamma 90.01655000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 34.96896914
_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 0.23149384 0.07514980 0.07279667 1
C C1 1 -0.02375338 0.50399927 0.58576095 1
C C2 1 0.77966673 0.58009624 0.98251021 1
C C3 1 0.45538392 0.28169145 0.62663801 1
C C4 1 1.20105112 0.71054095 0.13964331 1
C C5 1 0.65306507 0.20569890 0.22957926 1
| -154.311161 | 12 | 12 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.94660661
_cell_length_b 2.48173000
_cell_length_c 4.21906000
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.94085996
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 69.93794461
_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 0.98477864 0.00000000 0.31769558 1.0
C C1 1 0.24126078 0.00000000 0.88884611 1.0
C C2 1 0.43963541 0.00000000 0.81274914 1.0
C C3 1 0.25873922 0.50000000 0.11115389 1.0
C C4 1 0.01522136 0.00000000 0.68230442 1.0
C C5 1 0.06036459 0.50000000 0.18725086 1.0
C C6 1 0.48477864 0.50000000 0.31769558 1.0
C C7 1 0.74126078 0.50000000 0.88884611 1.0
C C8 1 0.93963541 0.50000000 0.81274914 1.0
C C9 1 0.75873922 0.00000000 0.11115389 1.0
C C10 1 0.51522136 0.50000000 0.68230442 1.0
C C11 1 0.56036459 0.00000000 0.18725086 1.0
|
[
6,
6,
6,
6,
6,
6
] | 6 |
[
[
0.23149384,
0.0751498,
0.07279667
],
[
0.97624662,
0.50399927,
0.58576095
],
[
0.77966673,
0.58009624,
0.98251021
],
[
0.45538392,
0.28169145,
0.62663801
],
[
0.20105112000000003,
0.71054095,
0.13964331
],
[
0.65306507,
0.2056989,
0.22957926
]
] |
[
[
2.3373448000037413,
0,
0.8341481156218431
],
[
-0.3906194837465169,
4.056818898776951,
1.090918936055182
],
[
0,
0,
3.68786
]
] |
[
true,
true,
true
] |
C-96709-3568-39
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.06924000
_cell_length_b 5.11018000
_cell_length_c 5.97296000
_cell_angle_alpha 57.18923000
_cell_angle_beta 74.53503000
_cell_angle_gamma 67.53684000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 72.54781176
_cell_formula_units_Z 10
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 1.08855360 0.78138612 0.38355776 1
C C1 1 0.43075080 0.43838813 0.77531253 1
C C2 1 0.03156420 0.82524695 0.99581201 1
C C3 1 0.37489037 0.48301401 0.38699069 1
C C4 1 0.90569972 0.95459575 0.73964667 1
C C5 1 0.59720140 0.27419530 0.62683305 1
C C6 1 0.86441514 0.98931588 0.14437209 1
C C7 1 0.55646076 0.30885353 0.03152109 1
C C8 1 0.10874330 0.75421674 0.62715171 1
C C9 1 0.35403820 0.50968761 1.14373660 1
| -154.242139 | 2 | 2 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.06924000
_cell_length_b 4.85268114
_cell_length_c 5.35831448
_cell_angle_alpha 109.01078571
_cell_angle_beta 93.85083967
_cell_angle_gamma 103.30408611
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 72.54781176
_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 0.00430120 0.14746959 0.99828354 1.0
C C1 1 0.39525519 0.19622637 0.39003831 1.0
C C2 1 0.60474481 0.80377363 0.60996169 1.0
C C3 1 0.99569880 0.85253041 0.00171646 1.0
C C4 1 0.35074587 0.67676813 0.35437245 1.0
C C5 1 0.24903348 0.88355406 0.24155883 1.0
C C6 1 0.75096652 0.11644594 0.75844117 1.0
C C7 1 0.64925413 0.32323187 0.64562755 1.0
C C8 1 0.24091548 0.36389416 0.24187749 1.0
C C9 1 0.75908452 0.63610584 0.75812251 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 10 |
[
[
0.08855360000000001,
0.78138612,
0.38355776
],
[
0.4307508,
0.43838813,
0.77531253
],
[
0.0315642,
0.82524695,
0.99581201
],
[
0.37489037,
0.48301401,
0.38699069
],
[
0.90569972,
0.95459575,
0.73964667
],
[
0.5972014,
0.2741953,
0.62683305
],
[
0.86441514,
0.98931588,
0.14437209
],
[
0.55646076,
0.30885353,
0.03152109
],
[
0.1087433,
0.75421674,
0.62715171
],
[
0.3540382,
0.50968761,
0.1437366
]
] |
[
[
2.958114051967619,
0,
0.8184103085566049
],
[
1.2597972553956533,
4.106008051531779,
2.769033836639376
],
[
0,
0,
5.97296
]
] |
[
true,
true,
true
] |
C-149296-6807-35
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48325000
_cell_length_b 8.02292000
_cell_length_c 6.41138000
_cell_angle_alpha 57.32610000
_cell_angle_beta 79.55131000
_cell_angle_gamma 86.10880000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C18
_cell_volume 105.66784733
_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 0.18664828 0.19392155 0.58617170 1
C C1 1 1.01430792 0.86992696 0.97060451 1
C C2 1 -0.10482991 0.83313783 0.45165703 1
C C3 1 1.07222206 0.26535240 0.75877815 1
C C4 1 0.98210162 0.61270810 0.64927199 1
C C5 1 0.48635302 -0.05638437 1.03465470 1
C C6 1 0.71021377 0.49745391 0.38275542 1
C C7 1 0.76631653 0.96182917 0.55830035 1
C C8 1 0.84773307 0.16982425 0.29457209 1
C C9 1 0.18945747 0.97491681 0.68541682 1
C C10 1 0.40335717 0.59759680 -0.00278185 1
C C11 1 0.86875030 0.63912112 0.09460086 1
C C12 1 0.74115641 0.28402942 0.42660627 1
C C13 1 0.43515647 0.91174724 0.29118003 1
C C14 1 0.51160575 0.18092735 0.91617564 1
C C15 1 0.41263833 0.14210704 0.18228612 1
C C16 1 0.12271513 0.48750258 0.53574317 1
C C17 1 0.43741261 0.57951844 0.79981271 1
| -154.155379 | 1 | 1 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48325000
_cell_length_b 6.41138000
_cell_length_c 7.06645097
_cell_angle_alpha 72.88023748
_cell_angle_beta 84.98045223
_cell_angle_gamma 79.55131000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C18
_cell_volume 105.66784733
_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 0.18664828 0.78009325 0.80607845 1.0
C C1 1 0.01430792 0.84053147 0.13007304 1.0
C C2 1 0.89517009 0.28479486 0.16686217 1.0
C C3 1 0.07222206 0.02413055 0.73464760 1.0
C C4 1 0.98210162 0.26198009 0.38729190 1.0
C C5 1 0.48635302 0.97827033 0.05638437 1.0
C C6 1 0.71021377 0.88020933 0.50254609 1.0
C C7 1 0.76631653 0.52012952 0.03817083 1.0
C C8 1 0.84773307 0.46439634 0.83017575 1.0
C C9 1 0.18945747 0.66033363 0.02508319 1.0
C C10 1 0.40335717 0.59481495 0.40240320 1.0
C C11 1 0.86875030 0.73372198 0.36087888 1.0
C C12 1 0.74115641 0.71063569 0.71597058 1.0
C C13 1 0.43515647 0.20292727 0.08825276 1.0
C C14 1 0.51160575 0.09710299 0.81907265 1.0
C C15 1 0.41263833 0.32439316 0.85789296 1.0
C C16 1 0.12271513 0.02324575 0.51249742 1.0
C C17 1 0.43741261 0.37933115 0.42048156 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 18 |
[
[
0.18664828,
0.19392155,
0.5861717
],
[
0.01430792000000003,
0.86992696,
0.97060451
],
[
0.89517009,
0.83313783,
0.45165703
],
[
0.07222206000000009,
0.2653524,
0.75877815
],
[
0.98210162,
0.6127081,
0.64927199
],
[
0.48635302,
0.94361563,
0.03465469999999993
],
[
0.71021377,
0.49745391,
0.38275542
],
[
0.76631653,
0.96182917,
0.55830035
],
[
0.84773307,
0.16982425,
0.29457209
],
[
0.18945747,
0.97491681,
0.68541682
],
[
0.40335717,
0.5975968,
0.99721815
],
[
0.8687503,
0.63912112,
0.09460086
],
[
0.74115641,
0.28402942,
0.42660627
],
[
0.43515647,
0.91174724,
0.29118003
],
[
0.51160575,
0.18092735,
0.91617564
],
[
0.41263833,
0.14210704,
0.18228612
],
[
0.12271513,
0.48750258,
0.53574317
],
[
0.43741261,
0.57951844,
0.79981271
]
] |
[
[
2.442072029268421,
0,
0.4503496046015968
],
[
-0.2451021858287972,
6.7488981261131284,
4.331228962805897
],
[
0,
0,
6.41138
]
] |
[
true,
true,
true
] |
C-177233-8452-58
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23448000
_cell_length_b 3.27537000
_cell_length_c 4.86450000
_cell_angle_alpha 108.88177000
_cell_angle_beta 66.76726000
_cell_angle_gamma 125.15001000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 50.27184419
_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 0.17908123 0.73783675 -0.01163972 1
C C1 1 0.91569477 0.33055349 0.44593634 1
C C2 1 0.65987537 0.94119216 0.24773585 1
C C3 1 0.35981591 0.52964849 0.73656538 1
C C4 1 0.75769122 0.63557833 0.70396242 1
C C5 1 0.83915611 0.73042934 0.99617251 1
C C6 1 0.26210779 0.83565335 0.28031510 1
C C7 1 1.10417000 0.14080269 0.53843382 1
| -154.067735 | 2 | 2 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.27537000
_cell_length_b 3.56216354
_cell_length_c 4.86450000
_cell_angle_alpha 99.86669170
_cell_angle_beta 108.88177000
_cell_angle_gamma 103.59808252
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 50.27184419
_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 0.33374114 0.33003744 0.49609389 1.0
C C1 1 0.18984435 0.59342390 0.95366995 1.0
C C2 1 0.05630241 0.84924330 0.75546946 1.0
C C3 1 0.94369759 0.15075670 0.24453054 1.0
C C4 1 0.65287273 0.75142745 0.21169603 1.0
C C5 1 0.66625886 0.66996256 0.50390611 1.0
C C6 1 0.34712727 0.24857255 0.78830397 1.0
C C7 1 0.81015565 0.40657610 0.04633005 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6
] | 8 |
[
[
0.17908123,
0.73783675,
0.98836028
],
[
0.91569477,
0.33055349,
0.44593634
],
[
0.65987537,
0.94119216,
0.24773585
],
[
0.35981591,
0.52964849,
0.73656538
],
[
0.75769122,
0.63557833,
0.70396242
],
[
0.83915611,
0.73042934,
0.99617251
],
[
0.26210779,
0.83565335,
0.2803151
],
[
0.1041700000000001,
0.14080269,
0.53843382
]
] |
[
[
3.8911063666047556,
0,
1.6703628690101844
],
[
-1.5970796343024298,
2.6559109339161417,
-1.0599633907362591
],
[
0,
0,
4.8645
]
] |
[
true,
true,
true
] |
C-134171-9685-44
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.35419000
_cell_length_b 4.61074000
_cell_length_c 5.96520000
_cell_angle_alpha 117.10383000
_cell_angle_beta 135.44387000
_cell_angle_gamma 73.04631000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 57.53707074
_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 -0.08136827 1.06128965 0.22292850 1
C C1 1 0.91768631 0.72810044 0.55663898 1
C C2 1 0.41814888 0.22810293 1.05625820 1
C C3 1 0.41767562 0.22811332 0.55663687 1
C C4 1 0.91818923 0.72810930 0.05627443 1
C C5 1 0.41860873 0.56127680 0.22291641 1
C C6 1 0.91892305 0.06130689 0.72260356 1
C C7 1 0.41893686 0.56132047 0.72261625 1
| -154.42436 | 2 | 2 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42333414
_cell_length_b 2.42569788
_cell_length_c 2.98260000
_cell_angle_alpha 107.69341207
_cell_angle_beta 86.57677160
_cell_angle_gamma 119.93841855
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C2
_cell_volume 14.38426769
_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 0.16617094 0.83297898 0.49929304 1.0
C C1 1 0.83382906 0.16702102 0.50070696 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6
] | 8 |
[
[
0.91863173,
0.06128964999999997,
0.2229285
],
[
0.91768631,
0.72810044,
0.55663898
],
[
0.41814888,
0.22810293,
0.056258200000000036
],
[
0.41767562,
0.22811332,
0.55663687
],
[
0.91818923,
0.7281093,
0.05627443
],
[
0.41860873,
0.5612768,
0.22291641
],
[
0.91892305,
0.06130689,
0.72260356
],
[
0.41893686,
0.56132047,
0.72261625
]
] |
[
[
2.35332541726194,
0,
-2.3900732282858854
],
[
-0.21718340805028286,
4.098649239563632,
-2.1006734934044657
],
[
0,
0,
5.9652
]
] |
[
true,
true,
true
] |
C-141051-6029-30
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.44302000
_cell_length_b 4.54009000
_cell_length_c 5.41670000
_cell_angle_alpha 77.00573000
_cell_angle_beta 89.99742000
_cell_angle_gamma 89.94810000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 58.54098715
_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 0.54485121 0.68952435 0.74724379 1
C C1 1 0.54522878 0.05553648 0.75943494 1
C C2 1 0.04464368 0.50805843 0.17164249 1
C C3 1 0.04489661 0.59593423 0.61024601 1
C C4 1 0.04514528 0.22756019 0.35629641 1
C C5 1 0.54527311 0.12604207 0.01994541 1
C C6 1 0.54472266 0.48210114 1.00849131 1
C C7 1 0.04492350 0.71838152 0.33004016 1
C C8 1 1.04535327 0.02118475 0.19277238 1
C C9 1 0.04515470 0.22399303 0.62397719 1
| -154.087099 | 6 | 6 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.54009000
_cell_length_b 2.44302000
_cell_length_c 5.41670000
_cell_angle_alpha 90.00000000
_cell_angle_beta 102.99427000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 58.54101195
_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 0.31047565 0.50000000 0.74724379 1.0
C C1 1 0.94446352 0.50000000 0.75943494 1.0
C C2 1 0.49194157 0.00000000 0.17164249 1.0
C C3 1 0.40406577 0.00000000 0.61024601 1.0
C C4 1 0.77243981 0.00000000 0.35629641 1.0
C C5 1 0.87395793 0.50000000 0.01994541 1.0
C C6 1 0.51789886 0.50000000 0.00849131 1.0
C C7 1 0.28161848 0.00000000 0.33004016 1.0
C C8 1 0.97881525 0.00000000 0.19277238 1.0
C C9 1 0.77600697 0.00000000 0.62397719 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 10 |
[
[
0.54485121,
0.68952435,
0.74724379
],
[
0.54522878,
0.05553648,
0.75943494
],
[
0.04464368,
0.50805843,
0.17164249
],
[
0.04489661,
0.59593423,
0.61024601
],
[
0.04514528,
0.22756019,
0.35629641
],
[
0.54527311,
0.12604207,
0.01994541
],
[
0.54472266,
0.48210114,
0.008491309999999919
],
[
0.0449235,
0.71838152,
0.33004016
],
[
0.04535326999999989,
0.02118475,
0.19277238
],
[
0.0451547,
0.22399303,
0.62397719
]
] |
[
[
2.4430199975231988,
0,
0.00011000795610843803
],
[
0.004066561856554622,
4.423828033561221,
1.020855621844995
],
[
0,
0,
5.4167
]
] |
[
true,
true,
true
] |
C-177270-1673-52
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.28677000
_cell_length_b 3.28767000
_cell_length_c 4.94587000
_cell_angle_alpha 112.14005000
_cell_angle_beta 112.14203000
_cell_angle_gamma 81.82111000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 45.85271046
_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 0.19372158 0.75876538 0.43336555 1
C C1 1 0.83306966 0.11910711 0.93309787 1
C C2 1 0.19361562 0.47979235 0.61331951 1
C C3 1 0.83286267 0.11918153 0.43312263 1
C C4 1 0.19399968 0.75877795 0.93341461 1
C C5 1 0.19379285 0.47977677 0.11331088 1
C C6 1 0.55385656 0.11891013 0.61300042 1
C C7 1 0.55411067 0.11894357 1.11303005 1
| -154.331341 | 139 | 139 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30602264
_cell_length_b 4.30602264
_cell_length_c 2.47293500
_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 45.85274276
_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 0.81953384 0.18046616 0.00000000 1.0
C C1 1 0.81953384 0.81953384 0.00000000 1.0
C C2 1 0.68046616 0.31953384 0.50000000 1.0
C C3 1 0.68046616 0.68046616 0.50000000 1.0
C C4 1 0.31953384 0.68046616 0.50000000 1.0
C C5 1 0.31953384 0.31953384 0.50000000 1.0
C C6 1 0.18046616 0.81953384 0.00000000 1.0
C C7 1 0.18046616 0.18046616 0.00000000 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6
] | 8 |
[
[
0.19372158,
0.75876538,
0.43336555
],
[
0.83306966,
0.11910711,
0.93309787
],
[
0.19361562,
0.47979235,
0.61331951
],
[
0.83286267,
0.11918153,
0.43312263
],
[
0.19399968,
0.75877795,
0.93341461
],
[
0.19379285,
0.47977677,
0.11331088
],
[
0.55385656,
0.11891013,
0.61300042
],
[
0.55411067,
0.11894357,
0.1130300500000001
]
] |
[
[
3.044378593610865,
0,
-1.2387961945630663
],
[
0.0007802387927831439,
3.045254940441927,
-1.2390301722885773
],
[
0,
0,
4.94587
]
] |
[
true,
true,
true
] |
C-130526-2423-34
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.51594000
_cell_length_b 3.51879000
_cell_length_c 4.83753000
_cell_angle_alpha 43.30761000
_cell_angle_beta 68.63833000
_cell_angle_gamma 59.96109000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 35.53767411
_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 0.01842437 0.49178988 0.33004799 1
C C1 1 1.01843003 0.85443036 0.66334612 1
C C2 1 0.32267788 0.52099402 -0.00323142 1
C C3 1 0.55441501 0.91977860 0.82987639 1
C C4 1 0.24990439 0.55750275 0.49658222 1
C C5 1 0.55428782 0.89072058 0.16306579 1
| -154.409096 | 178 | 178 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.51561851
_cell_length_b 3.51561851
_cell_length_c 3.31813473
_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 35.51633402
_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 0.76800494 0.53600989 0.25000000 1.0
C C1 1 0.46399011 0.23199506 0.58333333 1.0
C C2 1 0.76800494 0.23199506 0.91666667 1.0
C C3 1 0.23199506 0.46399011 0.75000000 1.0
C C4 1 0.23199506 0.76800494 0.41666667 1.0
C C5 1 0.53600989 0.76800494 0.08333333 1.0
|
[
6,
6,
6,
6,
6,
6
] | 6 |
[
[
0.01842437,
0.49178988,
0.33004799
],
[
0.018430029999999986,
0.85443036,
0.66334612
],
[
0.32267788,
0.52099402,
0.99676858
],
[
0.55441501,
0.9197786,
0.82987639
],
[
0.24990439,
0.55750275,
0.49658222
],
[
0.55428782,
0.89072058,
0.16306579
]
] |
[
[
3.274393882999872,
0,
1.2806946484517767
],
[
0.8899075603154925,
2.243543057153488,
2.5605589524343526
],
[
0,
0,
4.83753
]
] |
[
true,
true,
true
] |
C-136263-7925-40
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.56806000
_cell_length_b 3.83082000
_cell_length_c 5.98470000
_cell_angle_alpha 78.58714000
_cell_angle_beta 70.19618000
_cell_angle_gamma 98.32346000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 73.42620088
_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 0.31606245 0.89349736 0.46176565 1
C C1 1 0.99806816 0.57746724 0.57416190 1
C C2 1 0.78527700 0.36656907 0.81590294 1
C C3 1 0.27614130 0.85635688 1.05839434 1
C C4 1 0.83281678 0.41060210 0.42525043 1
C C5 1 0.96007189 0.53807178 0.17070877 1
C C6 1 0.44198344 0.02258824 0.20730989 1
C C7 1 0.51856342 0.09515978 0.57371621 1
C C8 1 0.48813515 0.06900365 0.81680032 1
C C9 1 0.75700772 0.33672229 0.05893864 1
| -154.242449 | 2 | 2 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.56806000
_cell_length_b 3.83082000
_cell_length_c 5.83766605
_cell_angle_alpha 73.06171908
_cell_angle_beta 74.69962342
_cell_angle_gamma 81.67654000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 73.42620088
_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 0.32352372 0.82228721 0.35447156 1.0
C C1 1 0.11792568 0.13831733 0.24207531 1.0
C C2 1 0.14687556 0.34921550 0.00033427 1.0
C C3 1 0.88207432 0.86168267 0.75792469 1.0
C C4 1 0.80376283 0.30518247 0.39098678 1.0
C C5 1 0.67647628 0.17771279 0.64552844 1.0
C C6 1 0.19623717 0.69481753 0.60901322 1.0
C C7 1 0.63797525 0.62062479 0.24252100 1.0
C C8 1 0.85312444 0.65078450 0.99966573 1.0
C C9 1 0.36202475 0.37937521 0.75747900 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 10 |
[
[
0.31606245,
0.89349736,
0.46176565
],
[
0.99806816,
0.57746724,
0.5741619
],
[
0.785277,
0.36656907,
0.81590294
],
[
0.2761413,
0.85635688,
0.05839433999999999
],
[
0.83281678,
0.4106021,
0.42525043
],
[
0.96007189,
0.53807178,
0.17070877
],
[
0.44198344,
0.02258824,
0.20730989
],
[
0.51856342,
0.09515978,
0.57371621
],
[
0.48813515,
0.06900365,
0.81680032
],
[
0.75700772,
0.33672229,
0.05893864
]
] |
[
[
3.357038447263269,
0,
1.208861045445762
],
[
-0.8623792851897708,
3.6547052571077154,
0.7580325352811763
],
[
0,
0,
5.9847
]
] |
[
true,
true,
true
] |
C-92138-4782-24
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.68968000
_cell_length_b 2.48097000
_cell_length_c 4.84113000
_cell_angle_alpha 75.16054000
_cell_angle_beta 57.38196000
_cell_angle_gamma 70.32125000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 34.99046858
_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 0.69828852 -0.01038683 0.79970017 1
C C1 1 0.64243760 0.73029993 0.37118504 1
C C2 1 -0.06277204 0.76877177 1.00625954 1
C C3 1 0.35476809 0.30867898 0.50221030 1
C C4 1 0.22510499 0.19028174 0.87520636 1
C C5 1 0.88121063 0.50919930 0.57746109 1
| -154.308584 | 12 | 12 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.94837334
_cell_length_b 2.48097000
_cell_length_c 4.21823636
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.76693915
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 69.98095689
_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 0.24013458 0.00000000 0.88888046 1.0
C C1 1 0.48231760 0.50000000 0.31739559 1.0
C C2 1 0.01768240 0.00000000 0.68260441 1.0
C C3 1 0.06063973 0.50000000 0.18637033 1.0
C C4 1 0.43936027 0.00000000 0.81362967 1.0
C C5 1 0.25986542 0.50000000 0.11111954 1.0
C C6 1 0.74013458 0.50000000 0.88888046 1.0
C C7 1 0.98231760 0.00000000 0.31739559 1.0
C C8 1 0.51768240 0.50000000 0.68260441 1.0
C C9 1 0.56063973 0.00000000 0.18637033 1.0
C C10 1 0.93936027 0.50000000 0.81362967 1.0
C C11 1 0.75986542 0.00000000 0.11111954 1.0
|
[
6,
6,
6,
6,
6,
6
] | 6 |
[
[
0.69828852,
0.98961317,
0.79970017
],
[
0.6424376,
0.73029993,
0.37118504
],
[
0.93722796,
0.76877177,
0.006259540000000063
],
[
0.35476809,
0.30867898,
0.5022103
],
[
0.22510499,
0.19028174,
0.87520636
],
[
0.88121063,
0.5091993,
0.57746109
]
] |
[
[
3.107753703690137,
0,
1.988870387833314
],
[
0.5852555676297965,
2.325714608262016,
0.6354050852605622
],
[
0,
0,
4.84113
]
] |
[
true,
true,
true
] |
C-145366-5636-22
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.33061000
_cell_length_b 3.99620000
_cell_length_c 8.78744000
_cell_angle_alpha 101.14864000
_cell_angle_beta 103.70511000
_cell_angle_gamma 104.27346000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 106.11109930
_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 0.32335503 0.83337572 0.15731704 1
C C1 1 0.64226844 0.74302994 0.93721706 1
C C2 1 -0.00647929 0.57290140 0.61623885 1
C C3 1 0.51645894 1.04186343 0.44305193 1
C C4 1 -0.05232289 0.45084158 0.31361754 1
C C5 1 0.35570345 0.21534464 0.02175355 1
C C6 1 0.50951767 0.07674153 0.60600134 1
C C7 1 0.71620520 0.16287200 0.16168560 1
C C8 1 0.49124112 1.05380791 0.87028341 1
C C9 1 0.81737815 0.37881360 0.70779581 1
C C10 1 0.99594350 -0.00159386 0.07710233 1
C C11 1 -0.16334946 0.36725777 0.44851104 1
C C12 1 0.26993542 0.75248488 0.30986565 1
C C13 1 0.82814517 0.43887346 0.87615639 1
C C14 1 0.27883404 0.90388267 0.69107938 1
C C15 1 0.28883071 0.55479013 0.00265618 1
| -154.100834 | 1 | 1 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.33061000
_cell_length_b 3.99620000
_cell_length_c 8.38274210
_cell_angle_alpha 100.14088503
_cell_angle_beta 91.80051748
_cell_angle_gamma 104.27346000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 106.11109930
_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 0.83396201 0.32394132 0.15731704 1.0
C C1 1 0.29494862 0.19418712 0.93721706 1.0
C C2 1 0.62271814 0.04333745 0.61623885 1.0
C C3 1 0.92659299 0.40118850 0.44305193 1.0
C C4 1 0.36594043 0.86277596 0.31361754 1.0
C C5 1 0.66605010 0.80640891 0.02175355 1.0
C C6 1 0.09648367 0.52925981 0.60600134 1.0
C C7 1 0.44548040 0.99881360 0.16168560 1.0
C C8 1 0.37904229 0.81647550 0.87028341 1.0
C C9 1 0.89041766 0.32898221 0.70779581 1.0
C C10 1 0.08115883 0.07869619 0.07710233 1.0
C C11 1 0.61186050 0.08125327 0.44851104 1.0
C C12 1 0.03993023 0.55738077 0.30986565 1.0
C C13 1 0.04801122 0.43728293 0.87615639 1.0
C C14 1 0.41224534 0.78719671 0.69107938 1.0
C C15 1 0.71382547 0.44786605 0.00265618 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 16 |
[
[
0.32335503,
0.83337572,
0.15731704
],
[
0.64226844,
0.74302994,
0.93721706
],
[
0.99352071,
0.5729014,
0.61623885
],
[
0.51645894,
0.041863430000000035,
0.44305193
],
[
0.94767711,
0.45084158,
0.31361754
],
[
0.35570345,
0.21534464,
0.02175355
],
[
0.50951767,
0.07674153,
0.60600134
],
[
0.7162052,
0.162872,
0.1616856
],
[
0.49124112,
0.05380790999999996,
0.87028341
],
[
0.81737815,
0.3788136,
0.70779581
],
[
0.9959435,
0.99840614,
0.07710233
],
[
0.8366505399999999,
0.36725777,
0.44851104
],
[
0.26993542,
0.75248488,
0.30986565
],
[
0.82814517,
0.43887346,
0.87615639
],
[
0.27883404,
0.90388267,
0.69107938
],
[
0.28883071,
0.55479013,
0.00265618
]
] |
[
[
3.235780850130985,
0,
-0.7891040882073804
],
[
-1.202571486086707,
3.7318084234683875,
-0.7726850272792893
],
[
0,
0,
8.78744
]
] |
[
true,
true,
true
] |
C-170350-1491-47
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48799000
_cell_length_b 2.48748000
_cell_length_c 6.57602000
_cell_angle_alpha 100.91713000
_cell_angle_beta 67.76132000
_cell_angle_gamma 120.04839000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 32.60772729
_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 0.27675384 0.75028420 0.55037794 1
C C1 1 1.02620811 0.75021252 0.80060776 1
C C2 1 0.27657269 0.08382498 0.21735855 1
C C3 1 0.27602419 0.41700252 0.88419674 1
C C4 1 1.02602985 0.41703783 0.13439135 1
C C5 1 0.02654242 0.08353705 0.46728066 1
| -154.540451 | 227 | 227 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.51630517
_cell_length_b 3.51630517
_cell_length_c 3.51630517
_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 43.47701069
_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 0.00000000 0.00000000 0.00000000 1.0
C C1 1 0.75000000 0.75000000 0.25000000 1.0
C C2 1 0.00000000 0.50000000 0.50000000 1.0
C C3 1 0.75000000 0.25000000 0.75000000 1.0
C C4 1 0.50000000 0.00000000 0.50000000 1.0
C C5 1 0.25000000 0.75000000 0.75000000 1.0
C C6 1 0.50000000 0.50000000 0.00000000 1.0
C C7 1 0.25000000 0.25000000 0.25000000 1.0
|
[
6,
6,
6,
6,
6,
6
] | 6 |
[
[
0.27675384,
0.7502842,
0.55037794
],
[
0.026208110000000007,
0.75021252,
0.80060776
],
[
0.27657269,
0.08382498,
0.21735855
],
[
0.27602419,
0.41700252,
0.88419674
],
[
0.02602985000000002,
0.41703783,
0.13439135
],
[
0.02654242,
0.08353705,
0.46728066
]
] |
[
[
2.302921600399121,
0,
0.9416190007190551
],
[
-1.1530310700191604,
2.153169659788572,
-0.4711013883830496
],
[
0,
0,
6.57602
]
] |
[
true,
true,
true
] |
C-56520-4842-14
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45415000
_cell_length_b 4.18098000
_cell_length_c 7.72785000
_cell_angle_alpha 85.11369000
_cell_angle_beta 69.53137000
_cell_angle_gamma 90.01616000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 73.97886390
_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 0.67146679 0.58561474 0.59381127 1
C C1 1 1.07163512 0.81677556 0.22861033 1
C C2 1 0.81742722 0.17825272 0.91317606 1
C C3 1 0.22320064 0.40817308 0.54618891 1
C C4 1 0.14745748 0.05694761 0.61508270 1
C C5 1 0.31904651 0.34327112 0.91174175 1
C C6 1 0.43303435 0.66977211 0.81192876 1
C C7 1 0.92990312 0.87855533 0.81474427 1
C C8 1 0.46135885 0.32534246 0.32892205 1
C C9 1 0.96485661 0.11704679 0.32563901 1
C C10 1 0.74606121 0.93703977 0.52545874 1
C C11 1 0.56960660 0.65180621 0.23044186 1
| -154.118784 | 2 | 2 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45415000
_cell_length_b 4.18098000
_cell_length_c 7.24419725
_cell_angle_alpha 95.21891255
_cell_angle_beta 91.96373630
_cell_angle_gamma 90.01616000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 73.97886390
_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 0.25205575 0.41127917 0.52381118 1.0
C C1 1 0.21708835 0.18011835 0.15861024 1.0
C C2 1 0.78291165 0.81988165 0.84138976 1.0
C C3 1 0.74794425 0.58872083 0.47618882 1.0
C C4 1 0.75479362 0.93994630 0.54508261 1.0
C C5 1 0.28654554 0.65362279 0.84174166 1.0
C C6 1 0.27237069 0.32712180 0.74192867 1.0
C C7 1 0.77268641 0.11833858 0.74474418 1.0
C C8 1 0.72762931 0.67287820 0.25807133 1.0
C C9 1 0.22731359 0.88166142 0.25525582 1.0
C C10 1 0.24520638 0.06005370 0.45491739 1.0
C C11 1 0.71345446 0.34637721 0.15825834 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 12 |
[
[
0.67146679,
0.58561474,
0.59381127
],
[
0.07163512000000005,
0.81677556,
0.22861033
],
[
0.81742722,
0.17825272,
0.91317606
],
[
0.22320064,
0.40817308,
0.54618891
],
[
0.14745748,
0.05694761,
0.6150827
],
[
0.31904651,
0.34327112,
0.91174175
],
[
0.43303435,
0.66977211,
0.81192876
],
[
0.92990312,
0.87855533,
0.81474427
],
[
0.46135885,
0.32534246,
0.32892205
],
[
0.96485661,
0.11704679,
0.32563901
],
[
0.74606121,
0.93703977,
0.52545874
],
[
0.5696066,
0.65180621,
0.23044186
]
] |
[
[
2.299204272230161,
0,
0.858202736571362
],
[
-0.13418846120662056,
4.163623164333859,
0.35613110324921454
],
[
0,
0,
7.72785
]
] |
[
true,
true,
true
] |
C-47623-476-62
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.69374000
_cell_length_b 4.13908000
_cell_length_c 4.66632000
_cell_angle_alpha 80.02250000
_cell_angle_beta 60.24948000
_cell_angle_gamma 73.11280000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 59.23133739
_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 0.67607360 0.02551597 0.78753437 1
C C1 1 0.22509807 0.47605389 0.23781416 1
C C2 1 0.51462206 0.18508450 0.07880112 1
C C3 1 0.22958257 0.47277005 0.55114692 1
C C4 1 0.70202900 0.99912592 0.26628164 1
C C5 1 -0.00699065 0.70990924 0.10510340 1
C C6 1 0.98750120 0.71424887 0.79224119 1
C C7 1 0.54106264 0.16125205 0.55647412 1
| -154.210338 | 2 | 2 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.69374000
_cell_length_b 4.13908000
_cell_length_c 4.27928020
_cell_angle_alpha 86.45638086
_cell_angle_beta 108.78773824
_cell_angle_gamma 106.88720000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 59.23133739
_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 0.31696439 0.43213196 0.38446987 1.0
C C1 1 0.31766013 0.88266988 0.93419008 1.0
C C2 1 0.18714918 0.59170049 0.09320312 1.0
C C3 1 0.99984288 0.87938604 0.62085733 1.0
C C4 1 0.81285082 0.40829951 0.90679688 1.0
C C5 1 0.68233987 0.11733012 0.06580992 1.0
C C6 1 0.00015712 0.12061396 0.37914267 1.0
C C7 1 0.68303561 0.56786804 0.61553013 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6
] | 8 |
[
[
0.6760736,
0.02551597,
0.78753437
],
[
0.22509807,
0.47605389,
0.23781416
],
[
0.51462206,
0.1850845,
0.07880112
],
[
0.22958257,
0.47277005,
0.55114692
],
[
0.702029,
0.99912592,
0.26628164
],
[
0.99300935,
0.70990924,
0.1051034
],
[
0.9875012,
0.71424887,
0.79224119
],
[
0.54106264,
0.16125205,
0.55647412
]
] |
[
[
3.2068840540739862,
0,
1.8329238531171972
],
[
0.9750018442058311,
3.9581638010438027,
0.7171429245985104
],
[
0,
0,
4.66632
]
] |
[
true,
true,
true
] |
C-92140-8673-33
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.42606000
_cell_length_b 4.22038000
_cell_length_c 4.22401000
_cell_angle_alpha 91.37219000
_cell_angle_beta 89.98709000
_cell_angle_gamma 89.92032000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.23674951
_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 -0.02580211 0.58735590 0.31321777 1
C C1 1 0.47360790 0.15897578 0.74508398 1
C C2 1 0.97349720 0.18097415 0.90171609 1
C C3 1 0.47386066 0.09318241 0.39720467 1
C C4 1 0.47407602 0.74385177 0.33926478 1
C C5 1 0.97382023 0.23875289 0.25075290 1
| -154.310924 | 63 | 63 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89915816
_cell_length_b 6.04215762
_cell_length_c 2.42606000
_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 86.47361751
_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 0.20290960 0.21593310 0.75000000 1.0
C C1 1 0.20290960 0.78406690 0.25000000 1.0
C C2 1 0.29709040 0.71593310 0.75000000 1.0
C C3 1 0.00000000 0.92685291 0.25000000 1.0
C C4 1 0.29709040 0.28406690 0.25000000 1.0
C C5 1 0.00000000 0.07314709 0.75000000 1.0
C C6 1 0.70290960 0.71593310 0.75000000 1.0
C C7 1 0.70290960 0.28406690 0.25000000 1.0
C C8 1 0.79709040 0.21593310 0.75000000 1.0
C C9 1 0.50000000 0.42685291 0.25000000 1.0
C C10 1 0.79709040 0.78406690 0.25000000 1.0
C C11 1 0.50000000 0.57314709 0.75000000 1.0
|
[
6,
6,
6,
6,
6,
6
] | 6 |
[
[
0.97419789,
0.5873559,
0.31321777
],
[
0.4736079,
0.15897578,
0.74508398
],
[
0.9734972,
0.18097415,
0.90171609
],
[
0.47386066,
0.09318241,
0.39720467
],
[
0.47407602,
0.74385177,
0.33926478
],
[
0.97382023,
0.23875289,
0.2507529
]
] |
[
[
2.4260599384144594,
0,
0.0005466447023003724
],
[
0.005891961558387823,
4.219165611080663,
-0.10106520401864076
],
[
0,
0,
4.22401
]
] |
[
true,
true,
true
] |
C-41276-8743-35
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.47994000
_cell_length_b 3.68959000
_cell_length_c 4.21909000
_cell_angle_alpha 104.90194000
_cell_angle_beta 90.00187000
_cell_angle_gamma 109.72363000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 34.95712913
_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 0.99693310 0.57831054 0.38139291 1
C C1 1 0.73713466 1.06370123 0.80985870 1
C C2 1 0.31534325 0.21993625 0.67876725 1
C C3 1 0.51698482 0.61792406 0.60321320 1
C C4 1 0.77474098 0.13288583 0.17489980 1
C C5 1 0.19598299 0.97567468 0.30560984 1
| -154.306423 | 12 | 12 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.94626193
_cell_length_b 2.47994000
_cell_length_c 4.21909000
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.85505581
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 69.91434417
_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 0.26002586 0.00000000 0.11091014 1.0
C C1 1 0.51733051 0.00000000 0.68244435 1.0
C C2 1 0.43921300 0.50000000 0.81353580 1.0
C C3 1 0.23997414 0.50000000 0.88908986 1.0
C C4 1 0.48266949 0.00000000 0.31755565 1.0
C C5 1 0.06078700 0.00000000 0.18646420 1.0
C C6 1 0.76002586 0.50000000 0.11091014 1.0
C C7 1 0.01733051 0.50000000 0.68244435 1.0
C C8 1 0.93921301 0.00000000 0.81353580 1.0
C C9 1 0.73997414 0.00000000 0.88908986 1.0
C C10 1 0.98266949 0.50000000 0.31755565 1.0
C C11 1 0.56078699 0.50000000 0.18646420 1.0
|
[
6,
6,
6,
6,
6,
6
] | 6 |
[
[
0.9969331,
0.57831054,
0.38139291
],
[
0.73713466,
0.06370122999999994,
0.8098587
],
[
0.31534325,
0.21993625,
0.67876725
],
[
0.51698482,
0.61792406,
0.6032132
],
[
0.77474098,
0.13288583,
0.1748998
],
[
0.19598299,
0.97567468,
0.30560984
]
] |
[
[
2.4799399986791633,
0,
-0.00008093943111664967
],
[
-1.2452067603933195,
3.340994769433315,
-0.9488353084650696
],
[
0,
0,
4.21909
]
] |
[
true,
true,
true
] |
C-56493-1674-17
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34952000
_cell_length_b 3.59276000
_cell_length_c 4.20825000
_cell_angle_alpha 92.67813000
_cell_angle_beta 101.51639000
_cell_angle_gamma 111.94701000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 59.23259103
_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 0.63972630 0.66126626 0.76515472 1
C C1 1 0.31540420 0.66770707 -0.23773420 1
C C2 1 0.69250755 0.42267657 0.51716615 1
C C3 1 0.93046745 0.89850877 0.99332750 1
C C4 1 1.07590855 0.19265073 0.28386259 1
C C5 1 0.40326671 0.19310566 0.28430021 1
C C6 1 0.25791270 -0.10048833 0.99358827 1
C C7 1 0.01748083 0.41872438 0.51905888 1
| -154.083371 | 2 | 2 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.59276000
_cell_length_b 4.20825000
_cell_length_c 4.34952000
_cell_angle_alpha 101.51639000
_cell_angle_beta 111.94701000
_cell_angle_gamma 92.67813000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 59.23259103
_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 0.61929484 0.62399428 0.47360937 1.0
C C1 1 0.62573565 0.62110537 0.14928727 1.0
C C2 1 0.38070516 0.37600572 0.52639063 1.0
C C3 1 0.85653735 0.85216707 0.76435052 1.0
C C4 1 0.15067931 0.14270216 0.90979163 1.0
C C5 1 0.14346265 0.14783293 0.23564948 1.0
C C6 1 0.84932069 0.85729784 0.09020837 1.0
C C7 1 0.37426435 0.37889463 0.85071273 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6
] | 8 |
[
[
0.6397263,
0.66126626,
0.76515472
],
[
0.3154042,
0.66770707,
0.7622658
],
[
0.69250755,
0.42267657,
0.51716615
],
[
0.93046745,
0.89850877,
0.9933275
],
[
0.07590855000000007,
0.19265073,
0.28386259
],
[
0.40326671,
0.19310566,
0.28430021
],
[
0.2579127,
0.89951167,
0.99358827
],
[
0.01748083,
0.41872438,
0.51905888
]
] |
[
[
4.261953869014918,
0,
-0.8683740258602667
],
[
-1.404583192285589,
3.3025580025377295,
-0.16787231285363327
],
[
0,
0,
4.20825
]
] |
[
true,
true,
true
] |
C-130526-2423-41
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48684000
_cell_length_b 3.95462000
_cell_length_c 6.25460000
_cell_angle_alpha 113.18509000
_cell_angle_beta 90.00682000
_cell_angle_gamma 90.02497000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 56.54314565
_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 0.27083810 0.17190923 0.35100445 1
C C1 1 0.77104421 0.34813149 0.08318689 1
C C2 1 0.77062555 0.63890630 0.32840565 1
C C3 1 0.27125146 0.72459786 0.88831611 1
C C4 1 0.27070574 0.57106176 0.44260451 1
C C5 1 0.77083913 0.03790958 0.41976230 1
C C6 1 0.27119367 0.86197499 0.68772952 1
C C7 1 -0.22868273 0.48486436 0.88242126 1
C C8 1 0.27100388 0.11480654 0.08917789 1
C C9 1 0.77128910 0.09516440 0.68172883 1
| -154.331332 | 11 | 11 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95462000
_cell_length_b 2.48684000
_cell_length_c 5.93994183
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.54906787
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 56.54315384
_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 0.10137875 0.75000000 0.03437892 1.0
C C1 1 0.54541857 0.25000000 0.30219648 1.0
C C2 1 0.59097462 0.25000000 0.05697772 1.0
C C3 1 0.11675572 0.75000000 0.49706727 1.0
C C4 1 0.40902538 0.75000000 0.94302228 1.0
C C5 1 0.89862125 0.25000000 0.96562108 1.0
C C6 1 0.45458143 0.75000000 0.69780352 1.0
C C7 1 0.88324428 0.25000000 0.50293273 1.0
C C8 1 0.30610262 0.75000000 0.29620548 1.0
C C9 1 0.69389738 0.25000000 0.70379452 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 10 |
[
[
0.2708381,
0.17190923,
0.35100445
],
[
0.77104421,
0.34813149,
0.08318689
],
[
0.77062555,
0.6389063,
0.32840565
],
[
0.27125146,
0.72459786,
0.88831611
],
[
0.27070574,
0.57106176,
0.44260451
],
[
0.77083913,
0.03790958,
0.4197623
],
[
0.27119367,
0.86197499,
0.68772952
],
[
0.7713172699999999,
0.48486436,
0.88242126
],
[
0.27100388,
0.11480654,
0.08917789
],
[
0.7712891,
0.0951644,
0.68172883
]
] |
[
[
2.4868399823826195,
0,
-0.0002960121828186013
],
[
-0.0019087831988035867,
3.6352357787819876,
-1.5569446148177568
],
[
0,
0,
6.2546
]
] |
[
true,
true,
true
] |
C-126147-4024-4
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.95113000
_cell_length_b 2.42773000
_cell_length_c 6.41858000
_cell_angle_alpha 100.86249000
_cell_angle_beta 82.48177000
_cell_angle_gamma 101.17566000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 44.09305949
_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 0.89559472 0.88793425 0.93366644 1
C C1 1 0.89551367 0.22198014 0.60074238 1
C C2 1 -0.10490746 0.33292225 0.82319067 1
C C3 1 0.89571901 0.66674373 0.48930328 1
C C4 1 0.89533336 0.99995599 0.15603671 1
C C5 1 0.89584970 0.55515184 0.26684912 1
| -154.435788 | 12 | 12 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20307757
_cell_length_b 2.42732945
_cell_length_c 2.95113000
_cell_angle_alpha 90.00000000
_cell_angle_beta 102.46661873
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C4
_cell_volume 29.39828543
_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 0.66636364 0.50000000 0.49986447 1.0
C C1 1 0.33363636 0.50000000 0.50013553 1.0
C C2 1 0.16636364 0.00000000 0.49986447 1.0
C C3 1 0.83363636 0.00000000 0.50013553 1.0
|
[
6,
6,
6,
6,
6,
6
] | 6 |
[
[
0.89559472,
0.88793425,
0.93366644
],
[
0.89551367,
0.22198014,
0.60074238
],
[
0.89509254,
0.33292225,
0.82319067
],
[
0.89571901,
0.66674373,
0.48930328
],
[
0.89533336,
0.99995599,
0.15603671
],
[
0.8958497,
0.55515184,
0.26684912
]
] |
[
[
2.9257599652831052,
0,
0.38613068053005556
],
[
-0.41423629764625686,
2.347970211970939,
-0.4575118865225966
],
[
0,
0,
6.41858
]
] |
[
true,
true,
true
] |
C-106893-7976-22
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.44746000
_cell_length_b 3.44872000
_cell_length_c 6.52507000
_cell_angle_alpha 99.86287000
_cell_angle_beta 80.15898000
_cell_angle_gamma 93.14168000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 75.28141640
_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 0.54058631 0.19073038 0.89218381 1
C C1 1 0.41596283 0.29152403 0.35422440 1
C C2 1 0.93747702 0.81180057 0.35413948 1
C C3 1 0.84019211 0.38898560 0.02368404 1
C C4 1 0.20757515 1.02084791 0.22805897 1
C C5 1 0.16381366 0.06535885 1.01707784 1
C C6 1 0.69760246 0.53060208 0.25500084 1
C C7 1 0.41576359 0.48103881 0.75840100 1
C C8 1 1.28237109 0.24392244 0.56823512 1
C C9 1 -0.01566395 0.94675579 0.56826416 1
C C10 1 0.03764134 0.68824877 0.89222390 1
C C11 1 0.74718539 0.81246806 0.75836563 1
| -154.181226 | 8 | 8 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.00817765
_cell_length_b 4.74082870
_cell_length_c 6.52507000
_cell_angle_alpha 90.00000000
_cell_angle_beta 103.62733878
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C24
_cell_volume 150.56284718
_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 0.43925789 0.75147249 0.89218381 1.0
C C1 1 0.55196646 0.73955757 0.35422440 1.0
C C2 1 0.55196646 0.26044243 0.35422440 1.0
C C3 1 0.38858260 0.00000000 0.02368404 1.0
C C4 1 0.52082224 0.50000000 0.22805897 1.0
C C5 1 0.56495845 0.50000000 0.01707784 1.0
C C6 1 0.53068567 0.00000000 0.25500084 1.0
C C7 1 0.64682347 0.83421534 0.75840100 1.0
C C8 1 0.59496153 0.64896091 0.56823512 1.0
C C9 1 0.59496153 0.35103909 0.56823512 1.0
C C10 1 0.93925789 0.74852751 0.89218381 1.0
C C11 1 0.64682347 0.16578466 0.75840100 1.0
C C12 1 0.93925789 0.25147249 0.89218381 1.0
C C13 1 0.05196646 0.23955757 0.35422440 1.0
C C14 1 0.05196646 0.76044243 0.35422440 1.0
C C15 1 0.88858260 0.50000000 0.02368404 1.0
C C16 1 0.02082224 0.00000000 0.22805897 1.0
C C17 1 0.06495845 0.00000000 0.01707784 1.0
C C18 1 0.03068567 0.50000000 0.25500084 1.0
C C19 1 0.14682347 0.33421534 0.75840100 1.0
C C20 1 0.09496153 0.14896091 0.56823512 1.0
C C21 1 0.09496153 0.85103909 0.56823512 1.0
C C22 1 0.43925789 0.24852751 0.89218381 1.0
C C23 1 0.14682347 0.66578466 0.75840100 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 12 |
[
[
0.54058631,
0.19073038,
0.89218381
],
[
0.41596283,
0.29152403,
0.3542244
],
[
0.93747702,
0.81180057,
0.35413948
],
[
0.84019211,
0.3889856,
0.02368404
],
[
0.20757515,
0.02084791000000008,
0.22805897
],
[
0.16381366,
0.06535885,
0.01707784000000001
],
[
0.69760246,
0.53060208,
0.25500084
],
[
0.41576359,
0.48103881,
0.758401
],
[
0.28237109000000005,
0.24392244,
0.56823512
],
[
0.98433605,
0.94675579,
0.56826416
],
[
0.03764134,
0.68824877,
0.8922239
],
[
0.74718539,
0.81246806,
0.75836563
]
] |
[
[
3.3967333398548454,
0,
0.5892224278814822
],
[
-0.08935737482648812,
3.3965745607202398,
-0.5907335705986463
],
[
0,
0,
6.52507
]
] |
[
true,
true,
true
] |
C-41300-4225-31
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.88225000
_cell_length_b 4.83117000
_cell_length_c 3.63849000
_cell_angle_alpha 77.64770000
_cell_angle_beta 106.13195000
_cell_angle_gamma 72.50959000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.90555770
_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 0.61144109 0.31689305 0.56781246 1
C C1 1 0.29865493 0.62557924 0.41072192 1
C C2 1 1.10497071 0.81700874 0.62561472 1
C C3 1 0.10397360 0.81648877 1.00578582 1
C C4 1 0.80528984 0.12520246 0.35310972 1
C C5 1 0.80553332 0.12587854 -0.02750944 1
| -154.123438 | 2 | 2 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.88225000
_cell_length_b 3.63849000
_cell_length_c 4.82468387
_cell_angle_alpha 67.65413753
_cell_angle_beta 72.75570715
_cell_angle_gamma 73.86805000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.90555770
_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 0.99795001 0.57854527 0.34565691 1.0
C C1 1 0.00204999 0.42145473 0.65434309 1.0
C C2 1 0.00430471 0.63634753 0.84577260 1.0
C C3 1 0.00582179 0.01651863 0.84525263 1.0
C C4 1 0.99569529 0.36365247 0.15422740 1.0
C C5 1 0.99417821 0.98348137 0.15474737 1.0
|
[
6,
6,
6,
6,
6,
6
] | 6 |
[
[
0.61144109,
0.31689305,
0.56781246
],
[
0.29865493,
0.62557924,
0.41072192
],
[
0.10497070999999991,
0.81700874,
0.62561472
],
[
0.1039736,
0.81648877,
0.005785820000000053
],
[
0.80528984,
0.12520246,
0.35310972
],
[
0.80553332,
0.12587854,
0.97249056
]
] |
[
[
2.768759576219202,
0,
-0.8008342347792492
],
[
1.8104333488318014,
4.358259311793,
1.0334942813132886
],
[
0,
0,
3.63849
]
] |
[
true,
true,
true
] |
C-40116-9251-35
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45979000
_cell_length_b 3.17883000
_cell_length_c 9.97785000
_cell_angle_alpha 109.18030000
_cell_angle_beta 97.10015000
_cell_angle_gamma 67.15082000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 67.90541918
_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 0.78256688 0.17705486 0.49656392 1
C C1 1 0.28215116 0.10182707 0.42047263 1
C C2 1 0.60210701 0.10981237 0.06986075 1
C C3 1 0.28470055 0.53771772 0.86279033 1
C C4 1 0.78225853 0.32186867 0.64175993 1
C C5 1 0.28147060 0.95904638 0.27668399 1
C C6 1 0.28312508 0.39672272 0.71858188 1
C C7 1 0.78217928 0.87453709 0.19392103 1
C C8 1 0.78452157 0.62145918 0.94592363 1
C C9 1 -0.03674076 0.38637133 0.07019990 1
| -154.287081 | 65 | 65 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45979000
_cell_length_b 5.85878242
_cell_length_c 9.42449672
_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 135.81995075
_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 0.50000000 0.42740200 1.0
C C1 1 0.50000000 0.50000000 0.35131071 1.0
C C2 1 0.50000000 0.17957617 0.00000000 1.0
C C3 1 0.50000000 0.50000000 0.79362841 1.0
C C4 1 0.00000000 0.50000000 0.57259800 1.0
C C5 1 0.50000000 0.50000000 0.20637159 1.0
C C6 1 0.50000000 0.50000000 0.64868929 1.0
C C7 1 0.00000000 0.50000000 0.12475911 1.0
C C8 1 0.00000000 0.50000000 0.87524089 1.0
C C9 1 0.00000000 0.32042383 0.00000000 1.0
C C10 1 0.50000000 0.00000000 0.42740200 1.0
C C11 1 0.00000000 0.00000000 0.35131071 1.0
C C12 1 0.00000000 0.67957617 0.00000000 1.0
C C13 1 0.00000000 0.00000000 0.79362841 1.0
C C14 1 0.50000000 0.00000000 0.57259800 1.0
C C15 1 0.00000000 0.00000000 0.20637159 1.0
C C16 1 0.00000000 0.00000000 0.64868929 1.0
C C17 1 0.50000000 0.00000000 0.12475911 1.0
C C18 1 0.50000000 0.00000000 0.87524089 1.0
C C19 1 0.50000000 0.82042383 0.00000000 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 10 |
[
[
0.78256688,
0.17705486,
0.49656392
],
[
0.28215116,
0.10182707,
0.42047263
],
[
0.60210701,
0.10981237,
0.06986075
],
[
0.28470055,
0.53771772,
0.86279033
],
[
0.78225853,
0.32186867,
0.64175993
],
[
0.2814706,
0.95904638,
0.27668399
],
[
0.28312508,
0.39672272,
0.71858188
],
[
0.78217928,
0.87453709,
0.19392103
],
[
0.78452157,
0.62145918,
0.94592363
],
[
0.96325924,
0.38637133,
0.0701999
]
] |
[
[
2.4409273815246775,
0,
-0.3040400668054797
],
[
1.1138127303650533,
2.788127336228572,
-1.044378919526679
],
[
0,
0,
9.97785
]
] |
[
true,
true,
true
] |
C-53812-2634-35
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.17732000
_cell_length_b 3.29731000
_cell_length_c 4.82582000
_cell_angle_alpha 99.19695000
_cell_angle_beta 74.06833000
_cell_angle_gamma 68.76414000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.37806987
_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 0.97003143 1.12929792 0.93967979 1
C C1 1 0.18230624 0.91729657 0.13439988 1
C C2 1 0.58622314 0.51200297 0.94028665 1
C C3 1 0.23869370 -0.14125433 0.63619666 1
C C4 1 0.02723472 0.07125952 0.44129828 1
C C5 1 0.62387457 0.47701936 0.63546174 1
| -154.13607 | 2 | 2 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.17732000
_cell_length_b 3.29731000
_cell_length_c 4.82582000
_cell_angle_alpha 99.19695000
_cell_angle_beta 105.93167000
_cell_angle_gamma 111.23586000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 43.37806987
_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 0.86566887 0.86472388 0.84825844 1.0
C C1 1 0.07794367 0.07672522 0.65353834 1.0
C C2 1 0.48186058 0.48201882 0.84765157 1.0
C C3 1 0.13433113 0.13527612 0.15174157 1.0
C C4 1 0.92205633 0.92327478 0.34646166 1.0
C C5 1 0.51813942 0.51798118 0.15234843 1.0
|
[
6,
6,
6,
6,
6,
6
] | 6 |
[
[
0.97003143,
0.12929791999999996,
0.93967979
],
[
0.18230624,
0.91729657,
0.13439988
],
[
0.58622314,
0.51200297,
0.94028665
],
[
0.2386937,
0.85874567,
0.63619666
],
[
0.02723472,
0.07125952,
0.44129828
],
[
0.62387457,
0.47701936,
0.63546174
]
] |
[
[
3.055278289938036,
0,
0.8721450300456387
],
[
1.3924545632926797,
2.9420383590998873,
-0.5270045719443388
],
[
0,
0,
4.82582
]
] |
[
true,
true,
true
] |
C-113072-9570-64
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.48488000
_cell_length_b 3.82536000
_cell_length_c 5.96716000
_cell_angle_alpha 111.50366000
_cell_angle_beta 77.98361000
_cell_angle_gamma 71.05797000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 46.33715090
_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 0.26332478 0.96160217 0.76944395 1
C C1 1 0.40648654 0.61576354 0.82738495 1
C C2 1 0.87986191 0.89200457 0.60460136 1
C C3 1 -0.05138486 0.31283800 0.04827093 1
C C4 1 0.21649743 0.37995785 0.44198860 1
C C5 1 0.45311357 0.19731383 0.15486880 1
C C6 1 0.72076875 0.26436224 0.54877089 1
C C7 1 0.79009058 0.68492021 0.99221581 1
| -154.221143 | 12 | 12 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.23641444
_cell_length_b 2.48488000
_cell_length_c 5.22830459
_cell_angle_alpha 90.00000000
_cell_angle_beta 99.68198751
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 92.67430418
_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 0.39944862 0.00000000 0.97102950 1.0
C C1 1 0.10055138 0.50000000 0.02897050 1.0
C C2 1 0.35182613 0.50000000 0.80618691 1.0
C C3 1 0.36324420 0.00000000 0.24985648 1.0
C C4 1 0.02654311 0.00000000 0.64357415 1.0
C C5 1 0.47345689 0.50000000 0.35642585 1.0
C C6 1 0.13675580 0.50000000 0.75014352 1.0
C C7 1 0.14817387 0.00000000 0.19381309 1.0
C C8 1 0.89944862 0.50000000 0.97102950 1.0
C C9 1 0.60055138 0.00000000 0.02897050 1.0
C C10 1 0.85182613 0.00000000 0.80618691 1.0
C C11 1 0.86324420 0.50000000 0.24985648 1.0
C C12 1 0.52654311 0.50000000 0.64357415 1.0
C C13 1 0.97345689 0.00000000 0.35642585 1.0
C C14 1 0.63675580 0.00000000 0.75014352 1.0
C C15 1 0.64817387 0.50000000 0.19381309 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6
] | 8 |
[
[
0.26332478,
0.96160217,
0.76944395
],
[
0.40648654,
0.61576354,
0.82738495
],
[
0.87986191,
0.89200457,
0.60460136
],
[
0.94861514,
0.312838,
0.04827093
],
[
0.21649743,
0.37995785,
0.4419886
],
[
0.45311357,
0.19731383,
0.1548688
],
[
0.72076875,
0.26436224,
0.54877089
],
[
0.79009058,
0.68492021,
0.99221581
]
] |
[
[
2.4304315221625785,
0,
0.5173308713758442
],
[
1.5680457545457642,
3.1950543845869355,
-1.4022264869780507
],
[
0,
0,
5.96716
]
] |
[
true,
true,
true
] |
C-76054-3397-8
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45837000
_cell_length_b 6.19050000
_cell_length_c 8.20377000
_cell_angle_alpha 100.85562000
_cell_angle_beta 89.98328000
_cell_angle_gamma 78.56458000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 120.08927287
_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 0.92493376 0.83948408 0.80120674 1
C C1 1 0.15572561 0.37725370 0.66725379 1
C C2 1 0.27390581 0.14585401 0.52862305 1
C C3 1 0.48232476 0.72313514 0.73437265 1
C C4 1 0.79899164 1.08877816 0.78967291 1
C C5 1 0.72118955 0.24427249 0.30509116 1
C C6 1 0.21472593 0.25084093 0.04847626 1
C C7 1 1.45399316 0.78559776 0.06137171 1
C C8 1 0.18541306 0.31656698 0.23486321 1
C C9 1 0.93501085 0.82532831 0.98775034 1
C C10 1 0.51687016 0.65567042 0.18752006 1
C C11 1 0.59458036 0.50050539 0.68424586 1
C C12 1 0.27109944 0.14704580 0.70721259 1
C C13 1 -0.26397903 0.20658800 -0.03203515 1
C C14 1 0.77340621 0.14684086 0.43736262 1
C C15 1 1.06227153 0.56188266 0.22329881 1
| -154.111818 | 8 | 8 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.13522280
_cell_length_b 2.45837000
_cell_length_c 8.20377000
_cell_angle_alpha 90.00000000
_cell_angle_beta 101.08168528
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C32
_cell_volume 240.17856355
_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 0.42493376 0.50000000 0.19879326 1.0
C C1 1 0.65604895 0.50000000 0.33274621 1.0
C C2 1 0.77174880 0.50000000 0.47137695 1.0
C C3 1 0.48310823 0.00000000 0.26562735 1.0
C C4 1 0.80028672 0.00000000 0.21032709 1.0
C C5 1 0.72253956 0.00000000 0.69490884 1.0
C C6 1 0.71925534 0.50000000 0.95152374 1.0
C C7 1 0.45187692 0.00000000 0.93862829 1.0
C C8 1 0.68639231 0.50000000 0.76513679 1.0
C C9 1 0.43201165 0.50000000 0.01224966 1.0
C C10 1 0.51684059 0.00000000 0.81247994 1.0
C C11 1 0.59442311 0.00000000 0.31575414 1.0
C C12 1 0.77115290 0.50000000 0.29278741 1.0
C C13 1 0.74138180 0.00000000 0.03203515 1.0
C C14 1 0.77125537 0.00000000 0.56263738 1.0
C C15 1 0.56373447 0.50000000 0.77670119 1.0
C C16 1 0.92493376 0.00000000 0.19879326 1.0
C C17 1 0.15604895 0.00000000 0.33274621 1.0
C C18 1 0.27174880 0.00000000 0.47137695 1.0
C C19 1 0.98310823 0.50000000 0.26562735 1.0
C C20 1 0.30028672 0.50000000 0.21032709 1.0
C C21 1 0.22253956 0.50000000 0.69490884 1.0
C C22 1 0.21925534 0.00000000 0.95152374 1.0
C C23 1 0.95187692 0.50000000 0.93862829 1.0
C C24 1 0.18639231 0.00000000 0.76513679 1.0
C C25 1 0.93201165 0.00000000 0.01224966 1.0
C C26 1 0.01684059 0.50000000 0.81247994 1.0
C C27 1 0.09442311 0.50000000 0.31575414 1.0
C C28 1 0.27115290 0.00000000 0.29278741 1.0
C C29 1 0.24138180 0.50000000 0.03203515 1.0
C C30 1 0.27125537 0.50000000 0.56263738 1.0
C C31 1 0.06373447 0.00000000 0.77670119 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 16 |
[
[
0.92493376,
0.83948408,
0.80120674
],
[
0.15572561,
0.3772537,
0.66725379
],
[
0.27390581,
0.14585401,
0.52862305
],
[
0.48232476,
0.72313514,
0.73437265
],
[
0.79899164,
0.08877815999999994,
0.78967291
],
[
0.72118955,
0.24427249,
0.30509116
],
[
0.21472593,
0.25084093,
0.04847626
],
[
0.45399316,
0.78559776,
0.06137171
],
[
0.18541306,
0.31656698,
0.23486321
],
[
0.93501085,
0.82532831,
0.98775034
],
[
0.51687016,
0.65567042,
0.18752006
],
[
0.59458036,
0.50050539,
0.68424586
],
[
0.27109944,
0.1470458,
0.70721259
],
[
0.73602097,
0.206588,
0.96796485
],
[
0.77340621,
0.14684086,
0.43736262
],
[
0.062271530000000075,
0.56188266,
0.22329881
]
] |
[
[
2.4583698953246236,
0,
0.0007173991900616008
],
[
1.227689250685346,
5.954475465954349,
-1.1658864777924953
],
[
0,
0,
8.20377
]
] |
[
true,
true,
true
] |
C-141065-1801-2
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.51179000
_cell_length_b 4.17132000
_cell_length_c 5.62851000
_cell_angle_alpha 89.95913000
_cell_angle_beta 90.06182000
_cell_angle_gamma 90.00408000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 58.97255071
_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 0.90191388 0.97895476 0.08764181 1
C C1 1 0.40000197 0.60630931 0.71581270 1
C C2 1 0.39979283 0.98025762 0.71525309 1
C C3 1 0.40196972 0.47570272 0.21711091 1
C C4 1 0.90007427 0.10989978 0.83368394 1
C C5 1 -0.09804365 0.60752794 0.08787257 1
C C6 1 0.39947384 0.63279449 0.45020974 1
C C7 1 0.40193988 0.11020914 0.21696184 1
C C8 1 0.39917317 0.95060783 0.44983388 1
C C9 1 0.90030609 0.47716421 0.83412993 1
| -154.207932 | 25 | 25 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.51179000
_cell_length_b 4.17132000
_cell_length_c 5.62851000
_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 58.97260018
_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 0.50000000 0.68571341 0.08764181 1.0
C C1 1 0.00000000 0.31306796 0.71581270 1.0
C C2 1 0.00000000 0.68693204 0.71581270 1.0
C C3 1 0.00000000 0.18246137 0.21711091 1.0
C C4 1 0.50000000 0.81665843 0.83368394 1.0
C C5 1 0.50000000 0.31428659 0.08764181 1.0
C C6 1 0.00000000 0.33955314 0.45020974 1.0
C C7 1 0.00000000 0.81753863 0.21711091 1.0
C C8 1 0.00000000 0.66044686 0.45020974 1.0
C C9 1 0.50000000 0.18334157 0.83368394 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 10 |
[
[
0.90191388,
0.97895476,
0.08764181
],
[
0.40000197,
0.60630931,
0.7158127
],
[
0.39979283,
0.98025762,
0.71525309
],
[
0.40196972,
0.47570272,
0.21711091
],
[
0.90007427,
0.10989978,
0.83368394
],
[
0.90195635,
0.60752794,
0.08787257
],
[
0.39947384,
0.63279449,
0.45020974
],
[
0.40193988,
0.11020914,
0.21696184
],
[
0.39917317,
0.95060783,
0.44983388
],
[
0.90030609,
0.47716421,
0.83412993
]
] |
[
[
2.5117885379372047,
0,
-0.002710126801509104
],
[
-0.0002938270855297166,
4.171318928426354,
0.002975469317136627
],
[
0,
0,
5.62851
]
] |
[
true,
true,
true
] |
C-126177-4900-51
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.26605000
_cell_length_b 3.63369000
_cell_length_c 3.28002000
_cell_angle_alpha 75.43993000
_cell_angle_beta 99.19796000
_cell_angle_gamma 104.51170000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C6
_cell_volume 36.27913649
_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 0.68278849 0.64925323 0.23200530 1
C C1 1 0.62847682 1.03111374 0.96595087 1
C C2 1 0.04339721 0.64922328 0.59391820 1
C C3 1 0.89642220 0.41290899 0.02055252 1
C C4 1 0.31143697 0.03096613 0.64903218 1
C C5 1 0.25729071 0.41298114 0.38183203 1
| -154.206507 | 12 | 12 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98501576
_cell_length_b 4.24274032
_cell_length_c 3.63369000
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.24350512
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 72.55895127
_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 0.10681685 0.31956575 0.38182788 1.0
C C1 1 0.50000000 0.65938270 0.00000000 1.0
C C2 1 0.60681685 0.18043425 0.38182788 1.0
C C3 1 0.89318315 0.31956575 0.61817212 1.0
C C4 1 0.50000000 0.34061730 0.00000000 1.0
C C5 1 0.39318315 0.18043425 0.61817212 1.0
C C6 1 0.60681685 0.81956575 0.38182788 1.0
C C7 1 0.00000000 0.15938270 0.00000000 1.0
C C8 1 0.10681685 0.68043425 0.38182788 1.0
C C9 1 0.39318315 0.81956575 0.61817212 1.0
C C10 1 0.00000000 0.84061730 0.00000000 1.0
C C11 1 0.89318315 0.68043425 0.61817212 1.0
|
[
6,
6,
6,
6,
6,
6
] | 6 |
[
[
0.68278849,
0.64925323,
0.2320053
],
[
0.62847682,
0.03111373999999989,
0.96595087
],
[
0.04339721,
0.64922328,
0.5939182
],
[
0.8964222,
0.41290899,
0.02055252
],
[
0.31143697,
0.03096613,
0.64903218
],
[
0.25729071,
0.41298114,
0.38183203
]
] |
[
[
3.2240549885673957,
0,
-0.5220651618272268
],
[
-0.7744618026921334,
3.430662609519182,
0.9134911011706058
],
[
0,
0,
3.28002
]
] |
[
true,
true,
true
] |
C-9601-1359-37
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.57452000
_cell_length_b 3.26278000
_cell_length_c 4.90741000
_cell_angle_alpha 110.35615000
_cell_angle_beta 70.98228000
_cell_angle_gamma 103.56465000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 50.25481052
_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 0.81262457 0.68971791 0.57626390 1
C C1 1 0.63236362 0.55133953 0.82868572 1
C C2 1 0.33519142 1.14928003 0.31547325 1
C C3 1 0.15133334 1.01428557 0.56870335 1
C C4 1 0.23638275 0.28987148 -0.14055999 1
C C5 1 0.88881531 0.61507166 0.02610072 1
C C6 1 0.07906551 0.08564070 0.11793157 1
C C7 1 0.73208609 0.40991102 0.28428919 1
| -154.071211 | 2 | 2 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.26278000
_cell_length_b 3.57452000
_cell_length_c 4.85683535
_cell_angle_alpha 99.88610678
_cell_angle_beta 108.68194533
_cell_angle_gamma 103.56465000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 50.25481052
_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 0.83393590 0.33064561 0.99621973 1.0
C C1 1 0.44313570 0.15038467 0.74379791 1.0
C C2 1 0.55686430 0.84961533 0.25620209 1.0
C C3 1 0.16606410 0.66935439 0.00378027 1.0
C C4 1 0.15091336 0.75440379 0.71304362 1.0
C C5 1 0.30945283 0.40683636 0.54638291 1.0
C C6 1 0.69054717 0.59316364 0.45361709 1.0
C C7 1 0.84908664 0.24559621 0.28695638 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6
] | 8 |
[
[
0.81262457,
0.68971791,
0.5762639
],
[
0.63236362,
0.55133953,
0.82868572
],
[
0.33519142,
0.1492800299999999,
0.31547325
],
[
0.15133334,
0.01428556999999997,
0.56870335
],
[
0.23638275,
0.28987148,
0.85944001
],
[
0.88881531,
0.61507166,
0.02610072
],
[
0.07906551,
0.0856407,
0.11793157
],
[
0.73208609,
0.40991102,
0.28428919
]
] |
[
[
3.3794149815678933,
0,
1.1647950947503503
],
[
-0.41824603427535584,
3.030287059909632,
-1.134973091204005
],
[
0,
0,
4.90741
]
] |
[
true,
true,
true
] |
C-13675-5908-2
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45594000
_cell_length_b 4.62324000
_cell_length_c 4.23653000
_cell_angle_alpha 107.23192000
_cell_angle_beta 89.99238000
_cell_angle_gamma 105.40495000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 44.13190950
_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 0.71358597 0.66229484 1.12086068 1
C C1 1 0.11335285 0.15575056 0.02623319 1
C C2 1 0.87161887 0.31680649 0.57813037 1
C C3 1 0.28962803 0.15319576 0.38981674 1
C C4 1 0.19387535 0.68282659 0.63736783 1
C C5 1 0.78851275 0.80825118 0.84738444 1
C C6 1 0.69267879 0.31460670 0.94151658 1
C C7 1 0.24370859 0.78751147 0.33090197 1
| -154.099036 | 5 | 5 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.91427671
_cell_length_b 2.45594000
_cell_length_c 4.23653000
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.89318163
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C16
_cell_volume 88.26381979
_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 0.46448522 0.24910075 0.13673812 1.0
C C1 1 0.21121308 0.90213977 0.04211063 1.0
C C2 1 0.29174105 0.57987783 0.59400781 1.0
C C3 1 0.20825895 0.07987783 0.40599219 1.0
C C4 1 0.47475110 0.71912425 0.65324527 1.0
C C5 1 0.53551478 0.24910075 0.86326188 1.0
C C6 1 0.28878692 0.40213977 0.95788937 1.0
C C7 1 0.52524890 0.71912425 0.34675473 1.0
C C8 1 0.96448522 0.74910075 0.13673812 1.0
C C9 1 0.71121308 0.40213977 0.04211063 1.0
C C10 1 0.79174105 0.07987783 0.59400781 1.0
C C11 1 0.70825895 0.57987783 0.40599219 1.0
C C12 1 0.97475110 0.21912425 0.65324527 1.0
C C13 1 0.03551478 0.74910075 0.86326188 1.0
C C14 1 0.78878692 0.90213977 0.95788937 1.0
C C15 1 0.02524890 0.21912425 0.34675473 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6
] | 8 |
[
[
0.71358597,
0.66229484,
0.12086068000000005
],
[
0.11335285,
0.15575056,
0.02623319
],
[
0.87161887,
0.31680649,
0.57813037
],
[
0.28962803,
0.15319576,
0.38981674
],
[
0.19387535,
0.68282659,
0.63736783
],
[
0.78851275,
0.80825118,
0.84738444
],
[
0.69267879,
0.3146067,
0.94151658
],
[
0.24370859,
0.78751147,
0.33090197
]
] |
[
[
2.4559399782803695,
0,
0.00032662550198092377
],
[
-1.227932601850329,
4.241550910814336,
-1.3695895348180627
],
[
0,
0,
4.23653
]
] |
[
true,
true,
true
] |
C-189744-1391-9
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.44818000
_cell_length_b 3.49991000
_cell_length_c 7.98931000
_cell_angle_alpha 74.10495000
_cell_angle_beta 72.20941000
_cell_angle_gamma 69.49331000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C10
_cell_volume 59.97377523
_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 0.70851054 0.48224814 0.16495188 1
C C1 1 0.34674501 0.55422174 0.49332182 1
C C2 1 0.25901751 0.97464263 0.36966520 1
C C3 1 0.81791579 0.08494361 0.75508445 1
C C4 1 0.46311390 0.79478472 0.75477841 1
C C5 1 0.47932503 0.90016368 0.18438728 1
C C6 1 0.37789232 0.31454255 0.07890800 1
C C7 1 0.62699512 0.24486496 0.36627878 1
C C8 1 0.53933457 0.38361786 0.88459055 1
C C9 1 0.75679000 0.50288373 0.60909113 1
| -154.083847 | 8 | 8 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.55625165
_cell_length_b 2.44818000
_cell_length_c 7.60726123
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.78206311
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C20
_cell_volume 119.94764118
_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 0.64428944 0.00000000 0.16495188 1.0
C C1 1 0.60830264 0.00000000 0.49332182 1.0
C C2 1 0.39809220 0.00000000 0.36966520 1.0
C C3 1 0.84294170 0.50000000 0.75508445 1.0
C C4 1 0.48802115 0.50000000 0.75477841 1.0
C C5 1 0.43533167 0.00000000 0.18438728 1.0
C C6 1 0.72814223 0.50000000 0.07890800 1.0
C C7 1 0.76298103 0.00000000 0.36627878 1.0
C C8 1 0.69360458 0.50000000 0.88459055 1.0
C C9 1 0.63397165 0.50000000 0.60909113 1.0
C C10 1 0.14428944 0.50000000 0.16495188 1.0
C C11 1 0.10830264 0.50000000 0.49332182 1.0
C C12 1 0.89809220 0.50000000 0.36966520 1.0
C C13 1 0.34294170 0.00000000 0.75508445 1.0
C C14 1 0.98802115 0.00000000 0.75477841 1.0
C C15 1 0.93533167 0.50000000 0.18438728 1.0
C C16 1 0.22814223 0.00000000 0.07890800 1.0
C C17 1 0.26298103 0.50000000 0.36627878 1.0
C C18 1 0.19360458 0.00000000 0.88459055 1.0
C C19 1 0.13397165 0.00000000 0.60909113 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 10 |
[
[
0.70851054,
0.48224814,
0.16495188
],
[
0.34674501,
0.55422174,
0.49332182
],
[
0.25901751,
0.97464263,
0.3696652
],
[
0.81791579,
0.08494361,
0.75508445
],
[
0.4631139,
0.79478472,
0.75477841
],
[
0.47932503,
0.90016368,
0.18438728
],
[
0.37789232,
0.31454255,
0.078908
],
[
0.62699512,
0.24486496,
0.36627878
],
[
0.53933457,
0.38361786,
0.88459055
],
[
0.75679,
0.50288373,
0.60909113
]
] |
[
[
2.331107018649848,
0,
0.7480142913082717
],
[
0.9800727358894509,
3.2202523273488257,
0.9585418032984464
],
[
0,
0,
7.98931
]
] |
[
true,
true,
true
] |
C-102871-6259-48
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45850000
_cell_length_b 4.51948000
_cell_length_c 7.04430000
_cell_angle_alpha 113.90988000
_cell_angle_beta 81.68414000
_cell_angle_gamma 81.21592000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 68.84178141
_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 -0.06738695 1.14772142 0.20317427 1
C C1 1 -0.12882657 0.23718720 0.44409418 1
C C2 1 0.29834357 0.44732330 0.89246804 1
C C3 1 0.59525556 1.10463272 0.75555486 1
C C4 1 0.39275198 0.72138269 0.43863028 1
C C5 1 0.23056410 0.64809065 0.76864459 1
C C6 1 0.53682996 0.95356907 0.08751722 1
C C7 1 0.64484897 0.86841799 0.84710134 1
C C8 1 0.32523672 0.46738251 0.53347484 1
C C9 1 0.70359390 0.57857291 0.04217579 1
C C10 1 0.68110403 0.49211547 0.21790471 1
C C11 1 0.82396034 0.96065976 0.51968878 1
| -154.073786 | 1 | 1 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.45850000
_cell_length_b 4.51948000
_cell_length_c 6.47165258
_cell_angle_alpha 101.48870690
_cell_angle_beta 96.65056649
_cell_angle_gamma 98.78408000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 68.84178141
_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 0.86421268 0.94454715 0.79682573 1.0
C C1 1 0.68473239 0.79309302 0.55590582 1.0
C C2 1 0.80918839 0.55485526 0.10753196 1.0
C C3 1 0.64918958 0.34907786 0.24444514 1.0
C C4 1 0.16861774 0.28275241 0.56136972 1.0
C C5 1 0.00079131 0.87944606 0.23135541 1.0
C C6 1 0.37565282 0.86605185 0.91248278 1.0
C C7 1 0.50804969 0.02131665 0.15289866 1.0
C C8 1 0.14128844 0.93390767 0.46652516 1.0
C C9 1 0.25423031 0.53639712 0.95782421 1.0
C C10 1 0.10099126 0.27421076 0.78209529 1.0
C C11 1 0.65635088 0.44097098 0.48031122 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 12 |
[
[
0.93261305,
0.1477214200000001,
0.20317427
],
[
0.87117343,
0.2371872,
0.44409418
],
[
0.29834357,
0.4473233,
0.89246804
],
[
0.59525556,
0.1046327199999999,
0.75555486
],
[
0.39275198,
0.72138269,
0.43863028
],
[
0.2305641,
0.64809065,
0.76864459
],
[
0.53682996,
0.95356907,
0.08751722
],
[
0.64484897,
0.86841799,
0.84710134
],
[
0.32523672,
0.46738251,
0.53347484
],
[
0.7035939,
0.57857291,
0.04217579
],
[
0.68110403,
0.49211547,
0.21790471
],
[
0.82396034,
0.96065976,
0.51968878
]
] |
[
[
2.4326508197101377,
0,
0.3555731139492883
],
[
0.9652492544426664,
4.017302005266709,
-1.83174177920305
],
[
0,
0,
7.0443
]
] |
[
true,
true,
true
] |
C-90811-1769-44
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72224000
_cell_length_b 5.07803000
_cell_length_c 4.25496000
_cell_angle_alpha 98.24657000
_cell_angle_beta 92.39281000
_cell_angle_gamma 120.04992000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 86.63348470
_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 0.55355746 0.54683251 0.99039243 1
C C1 1 -0.04195392 0.18264520 0.35708810 1
C C2 1 0.05292245 0.85920427 0.68416800 1
C C3 1 0.25738491 0.75518359 0.78811664 1
C C4 1 0.74381863 0.75486002 0.78787345 1
C C5 1 0.23974798 0.54696327 -0.00909124 1
C C6 1 0.65868103 0.07078205 0.47180267 1
C C7 1 0.16414889 0.08180771 0.46417058 1
C C8 1 0.55745534 0.86861747 0.67545484 1
C C9 1 0.97433051 0.38808207 0.15114653 1
C C10 1 0.47167489 1.18335144 0.35722048 1
C C11 1 0.66068362 0.38827779 1.15153882 1
| -154.252947 | 2 | 2 |
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25496000
_cell_length_b 4.72224000
_cell_length_c 4.90612727
_cell_angle_alpha 116.37337410
_cell_angle_beta 100.87368790
_cell_angle_gamma 87.60719000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C12
_cell_volume 86.63348470
_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 0.08057319 0.36715956 0.42072264 1.0
C C1 1 0.71387753 0.13583549 0.78490995 1.0
C C2 1 0.38679763 0.55415279 0.10835088 1.0
C C3 1 0.28612247 0.86416451 0.21509005 1.0
C C4 1 0.28309218 0.34939322 0.21269513 1.0
C C5 1 0.08005686 0.05321932 0.42059188 1.0
C C6 1 0.59916296 0.94833359 0.89677310 1.0
C C7 1 0.61320237 0.44584721 0.89164912 1.0
C C8 1 0.40083704 0.05166641 0.10322690 1.0
C C9 1 0.91994314 0.94678068 0.57940812 1.0
C C10 1 0.71690782 0.65060678 0.78730487 1.0
C C11 1 0.91942681 0.63284044 0.57927736 1.0
|
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 12 |
[
[
0.55355746,
0.54683251,
0.99039243
],
[
0.95804608,
0.1826452,
0.3570881
],
[
0.05292245,
0.85920427,
0.684168
],
[
0.25738491,
0.75518359,
0.78811664
],
[
0.74381863,
0.75486002,
0.78787345
],
[
0.23974798,
0.54696327,
0.9909087599999999
],
[
0.65868103,
0.07078205,
0.47180267
],
[
0.16414889,
0.08180771,
0.46417058
],
[
0.55745534,
0.86861747,
0.67545484
],
[
0.97433051,
0.38808207,
0.15114653
],
[
0.47167489,
0.18335144000000003,
0.35722048
],
[
0.66068362,
0.38827779,
0.15153882000000007
]
] |
[
[
4.718122571150133,
0,
-0.1971548153194832
],
[
-2.5755004404881925,
4.3154002532312195,
-0.7283589886567282
],
[
0,
0,
4.25496
]
] |
[
true,
true,
true
] |
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