Database
stringclasses 1
value | Material ID
stringlengths 7
7
| Reduced Formula
stringlengths 0
20
| CIF
stringlengths 765
1.72k
| Condition Vector
stringlengths 195
239
|
|---|---|---|---|---|
COD
|
2226673
|
C10H8O2
|
data_[H16C20O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.5284]
_cell_length_b [7.2210]
_cell_length_c [8.9834]
_cell_angle_alpha [75.1370]
_cell_angle_beta [78.1690]
_cell_angle_gamma [80.8950]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H4C5O]
_chemical_formula_sum '[H16 C20 O4]'
_cell_volume [398.1206]
_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
[
H H0 2 0.0274 0.3602 0.2095 1.0
H H1 2 0.0549 0.8646 0.2443 1.0
H H2 2 0.0926 0.3097 0.4555 1.0
H H3 2 0.1150 0.8533 0.9864 1.0
H H4 2 0.2778 0.1476 0.4922 1.0
H H5 2 0.3136 0.3650 0.4600 1.0
H H6 2 0.3291 0.7818 0.3851 1.0
H H7 2 0.3379 0.3141 0.7329 1.0
C C8 2 0.1668 0.3290 0.1661 1.0
C C9 2 0.1897 0.8271 0.1960 1.0
C C10 2 0.2263 0.8210 0.0418 1.0
C C11 2 0.2419 0.2754 0.4327 1.0
C C12 2 0.3072 0.2814 0.2620 1.0
C C13 2 0.3541 0.7771 0.2803 1.0
C C14 2 0.4117 0.2824 0.9466 1.0
C C15 2 0.4277 0.7671 0.9659 1.0
C C16 2 0.4476 0.2788 0.7897 1.0
C C17 2 0.4728 0.7664 0.7994 1.0
O O18 2 0.2093 0.3358 0.0108 1.0
O O19 2 0.3345 0.8049 0.7178 1.0
]
|
[0.285,0.31,0.296,0.59,0.115,0.469,0.155,0.492,0.51,0.176,0.463,0.567,0.333,0.356,0.312,0.652,0.255,0.505,0.861,0.55,1.0,0.65,0.338,0.227,0.157,0.133,0.117,0.111,0.097,0.09,0.089,0.083,0.081,0.07,0.069,0.061,0.054,0.052,0.051,0.051]
|
COD
|
2215675
|
C12H8CoN2O4
|
data_[Co4H32C48N8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_32_12]
_cell_length_a [11.6304]
_cell_length_b [11.6304]
_cell_length_c [8.7665]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [96]
_chemical_formula_structural [CoH8C12(NO2)2]
_chemical_formula_sum '[Co4 H32 C48 N8 O16]'
_cell_volume [1185.8112]
_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
[
Co Co0 4 0.2227 0.7773 0.7500 1.0
H H1 8 0.0188 0.5932 0.1279 1.0
H H2 8 0.0257 0.0666 0.6302 1.0
H H3 8 0.0806 0.6066 0.5799 1.0
H H4 8 0.0877 0.1497 0.1681 1.0
C C5 8 0.0079 0.7652 0.1037 1.0
C C6 8 0.0157 0.3408 0.6665 1.0
C C7 8 0.0420 0.1396 0.6679 1.0
C C8 8 0.0850 0.7756 0.9661 1.0
C C9 8 0.0913 0.3477 0.7876 1.0
C C10 8 0.1167 0.1529 0.7889 1.0
N N11 8 0.1435 0.2553 0.8466 1.0
O O12 8 0.1048 0.6873 0.8887 1.0
O O13 8 0.1277 0.8709 0.9325 1.0
]
|
[0.22,0.22,0.328,0.328,0.169,0.383,0.445,0.445,0.439,0.541,0.587,0.448,0.363,0.505,0.119,0.722,0.633,0.58,0.383,0.479,1.0,0.974,0.631,0.63,0.536,0.341,0.335,0.328,0.323,0.254,0.245,0.23,0.2,0.191,0.186,0.18,0.17,0.169,0.163,0.159]
|
COD
|
2229624
|
C16H14Cl2N2O2
|
data_[H28C32N4Cl4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.3412]
_cell_length_b [9.6501]
_cell_length_c [9.5485]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.3190]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C8NClO]
_chemical_formula_sum '[H28 C32 N4 Cl4 O4]'
_cell_volume [768.3877]
_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
[
H H0 4 0.1024 0.7404 0.1281 1.0
H H1 4 0.1761 0.1668 0.6873 1.0
H H2 4 0.2469 0.7298 0.9243 1.0
H H3 4 0.3595 0.5253 0.8530 1.0
H H4 4 0.3620 0.2210 0.3793 1.0
H H5 4 0.3934 0.0286 0.8882 1.0
H H6 4 0.4352 0.5938 0.5953 1.0
C C7 4 0.1276 0.5375 0.1747 1.0
C C8 4 0.1467 0.6572 0.0987 1.0
C C9 4 0.1918 0.0873 0.6343 1.0
C C10 4 0.2335 0.6502 0.9777 1.0
C C11 4 0.2803 0.0922 0.5130 1.0
C C12 4 0.3006 0.5279 0.9345 1.0
C C13 4 0.4051 0.1778 0.0406 1.0
C C14 4 0.4738 0.0598 0.9561 1.0
N N15 4 0.3460 0.2166 0.4626 1.0
Cl Cl16 4 0.0169 0.5422 0.3276 1.0
O O17 4 0.4067 0.1769 0.1681 1.0
]
|
[0.28,0.236,0.314,0.261,0.446,0.431,0.241,0.488,0.204,0.588,0.491,0.206,0.636,0.236,0.352,0.902,0.527,0.593,0.482,0.313,1.0,0.507,0.375,0.339,0.27,0.256,0.228,0.217,0.15,0.146,0.134,0.133,0.128,0.114,0.11,0.109,0.108,0.1,0.098,0.094]
|
COD
|
2103572
|
C12H12O2S4
|
data_[H48C48S16O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pccn]
_cell_length_a [9.7580]
_cell_length_b [16.8460]
_cell_length_c [7.9810]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [56]
_chemical_formula_structural [H6C6S2O]
_chemical_formula_sum '[H48 C48 S16 O8]'
_cell_volume [1311.9429]
_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
[
H H0 8 0.0420 0.6390 0.0380 1.0
H H1 8 0.0520 0.5410 0.6370 1.0
H H2 8 0.0520 0.6270 0.6220 1.0
H H3 8 0.1510 0.5320 0.8960 1.0
H H4 8 0.1860 0.6650 0.0320 1.0
H H5 8 0.2400 0.6020 0.7950 1.0
C C6 8 0.0401 0.5796 0.7080 1.0
C C7 8 0.1034 0.2382 0.6637 1.0
C C8 8 0.1116 0.6506 0.9698 1.0
C C9 8 0.1448 0.5855 0.8473 1.0
C C10 8 0.1659 0.1813 0.1779 1.0
C C11 8 0.1820 0.1727 0.6862 1.0
S S12 8 0.0732 0.7454 0.8745 1.0
S S13 8 0.1354 0.0739 0.7195 1.0
O O14 8 0.0931 0.1226 0.1824 1.0
]
|
[0.154,0.117,0.505,0.628,0.641,0.198,0.651,0.433,0.488,0.53,0.265,0.311,0.244,0.684,0.531,0.918,0.247,0.577,0.757,0.476,1.0,0.784,0.639,0.548,0.384,0.381,0.366,0.359,0.357,0.341,0.341,0.32,0.311,0.302,0.291,0.291,0.29,0.29,0.289,0.289]
|
COD
|
2015315
|
Cr2H4InNaO10
|
data_[Na2Cr4In2H8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Cr 1.6600 1.4000 0.9400
In 1.7800 1.5500 0.9400
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.7410]
_cell_length_b [5.5670]
_cell_length_c [7.4970]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.7800]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [NaCr2In(H2O5)2]
_chemical_formula_sum '[Na2 Cr4 In2 H8 O20]'
_cell_volume [410.2251]
_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
[
Na Na0 2 0.0000 0.0000 0.5000 1.0
Cr Cr1 4 0.1111 0.5000 0.3145 1.0
In In2 2 0.0000 0.0000 0.0000 1.0
H H3 4 0.2290 0.5000 0.8070 1.0
H H4 4 0.2400 0.0000 0.9720 1.0
O O5 8 0.0193 0.2525 0.2181 1.0
O O6 4 0.1479 0.5000 0.5428 1.0
O O7 4 0.2171 0.0000 0.0714 1.0
O O8 4 0.2492 0.5000 0.2785 1.0
]
|
[0.406,0.388,0.857,0.427,0.661,0.863,0.409,0.774,0.73,0.915,0.849,0.734,0.819,0.412,0.821,0.593,0.84,0.437,0.764,0.613,1.0,0.893,0.714,0.703,0.679,0.622,0.592,0.494,0.47,0.422,0.408,0.384,0.356,0.32,0.29,0.268,0.268,0.255,0.224,0.22]
|
COD
|
2202040
|
H16MgO10P2
|
data_[Mg2P4H32O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2/nmc]
_cell_length_a [7.2187]
_cell_length_b [7.2187]
_cell_length_c [10.4639]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [137]
_chemical_formula_structural [MgP2(H8O5)2]
_chemical_formula_sum '[Mg2 P4 H32 O20]'
_cell_volume [545.2700]
_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
[
Mg Mg0 2 0.0000 0.0000 0.5000 1.0
P P1 4 0.0000 0.5000 0.2415 1.0
H H2 16 0.2020 0.2850 0.5453 1.0
H H3 8 0.0000 0.0920 0.2610 1.0
H H4 8 0.0000 0.3510 0.8203 1.0
O O5 8 0.0000 0.3227 0.1652 1.0
O O6 8 0.2018 0.2018 0.5000 1.0
O O7 4 0.0000 0.0000 0.3049 1.0
]
|
[0.334,0.381,0.39,0.561,0.554,0.27,0.274,0.872,0.885,0.582,0.694,0.166,0.75,0.512,0.233,0.598,0.501,0.762,0.422,0.758,1.0,0.786,0.716,0.652,0.635,0.372,0.327,0.317,0.257,0.211,0.18,0.18,0.157,0.147,0.146,0.143,0.142,0.137,0.131,0.123]
|
COD
|
2104042
|
NaO6Si2Ti
|
data_[Na2Ti2Si4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ti 1.5400 1.4000 0.8517
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.2977]
_cell_length_b [6.5270]
_cell_length_c [6.6040]
_cell_angle_alpha [84.6500]
_cell_angle_beta [77.7100]
_cell_angle_gamma [77.7500]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NaTi(SiO3)2]
_chemical_formula_sum '[Na2 Ti2 Si4 O12]'
_cell_volume [217.7637]
_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
[
Na Na0 2 0.2417 0.1965 0.3006 1.0
Ti Ti1 2 0.2581 0.5978 0.9045 1.0
Si Si2 2 0.2410 0.1225 0.7949 1.0
Si Si3 2 0.2579 0.6995 0.3856 1.0
O O4 2 0.0140 0.1393 0.6576 1.0
O O5 2 0.1479 0.3052 0.9612 1.0
O O6 2 0.1940 0.6061 0.6178 1.0
O O7 2 0.3025 0.8881 0.8927 1.0
O O8 2 0.3540 0.5359 0.1996 1.0
O O9 2 0.4828 0.8451 0.3593 1.0
]
|
[0.74,0.733,0.625,0.624,0.628,0.827,0.826,0.851,0.859,0.831,0.926,0.735,0.784,0.742,0.398,0.7,0.682,0.401,0.683,0.338,1.0,0.974,0.697,0.662,0.642,0.633,0.629,0.619,0.591,0.58,0.569,0.552,0.55,0.539,0.534,0.53,0.52,0.517,0.492,0.476]
|
COD
|
2202389
|
Br6H6N2Sc2
|
data_[Sc4H12Br12N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
H 2.2000 0.2500 0.0000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.3920]
_cell_length_b [9.5510]
_cell_length_c [9.5780]
_cell_angle_alpha [73.0700]
_cell_angle_beta [77.8200]
_cell_angle_gamma [80.0400]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [ScH3Br3N]
_chemical_formula_sum '[Sc4 H12 Br12 N4]'
_cell_volume [627.8348]
_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
[
Sc Sc0 2 0.0800 0.6956 0.9411 1.0
Sc Sc1 2 0.4011 0.8066 0.5511 1.0
H H2 2 0.2297 0.2633 0.5101 1.0
H H3 2 0.2442 0.7618 0.1345 1.0
H H4 2 0.2504 0.8890 0.0063 1.0
H H5 2 0.3010 0.2638 0.6402 1.0
H H6 2 0.3114 0.3906 0.5117 1.0
H H7 2 0.3872 0.7601 0.0048 1.0
Br Br8 2 0.0889 0.9200 0.6995 1.0
Br Br9 2 0.0995 0.4580 0.1684 1.0
Br Br10 2 0.2151 0.1804 0.9346 1.0
Br Br11 2 0.2322 0.6837 0.4241 1.0
Br Br12 2 0.4016 0.5832 0.7931 1.0
Br Br13 2 0.4125 0.0486 0.3287 1.0
N N14 2 0.2690 0.7911 0.0360 1.0
N N15 2 0.3178 0.2928 0.5417 1.0
]
|
[0.349,0.334,0.335,0.548,0.542,0.318,0.317,0.43,0.497,0.431,0.482,0.673,0.652,0.484,0.496,0.659,0.656,0.57,0.331,0.556,1.0,0.771,0.711,0.646,0.542,0.533,0.531,0.465,0.464,0.433,0.425,0.4,0.392,0.385,0.383,0.335,0.335,0.308,0.285,0.281]
|
COD
|
2022660
|
C6H10N2
|
data_[H40C24N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.2050]
_cell_length_b [6.6870]
_cell_length_c [8.3730]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [H5C3N]
_chemical_formula_sum '[H40 C24 N8]'
_cell_volume [627.3708]
_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
[
H H0 8 0.0483 0.6303 0.8504 1.0
H H1 8 0.1280 0.1303 0.4974 1.0
H H2 8 0.1844 0.1303 0.1870 1.0
H H3 4 0.0044 0.2500 0.5031 1.0
H H4 4 0.1397 0.7500 0.9618 1.0
H H5 4 0.2054 0.7500 0.6120 1.0
H H6 4 0.2273 0.7500 0.2869 1.0
C C7 4 0.0591 0.7500 0.9164 1.0
C C8 4 0.0878 0.2500 0.5383 1.0
C C9 4 0.0924 0.2500 0.7171 1.0
C C10 4 0.1481 0.2500 0.9699 1.0
C C11 4 0.1912 0.2500 0.8180 1.0
C C12 4 0.2079 0.2500 0.1272 1.0
N N13 4 0.0088 0.7500 0.1988 1.0
N N14 4 0.0279 0.2500 0.9558 1.0
]
|
[0.236,0.48,0.319,0.147,0.745,0.171,0.468,0.367,0.292,0.309,0.475,0.296,0.788,0.652,0.381,0.463,0.392,0.749,0.833,0.331,1.0,0.217,0.172,0.078,0.073,0.073,0.049,0.048,0.044,0.042,0.042,0.038,0.037,0.032,0.032,0.028,0.027,0.026,0.025,0.023]
|
COD
|
2230370
|
C10H22Br2N2
|
data_[H88C40Br8N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.7890]
_cell_length_b [10.6403]
_cell_length_c [11.6632]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.6870]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H11C5BrN]
_chemical_formula_sum '[H88 C40 Br8 N8]'
_cell_volume [1393.8582]
_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
[
H H0 8 0.0148 0.4111 0.3562 1.0
H H1 8 0.0213 0.2782 0.8716 1.0
H H2 8 0.0474 0.1064 0.9983 1.0
H H3 8 0.0630 0.1510 0.3527 1.0
H H4 8 0.0872 0.3662 0.9792 1.0
H H5 8 0.1169 0.3997 0.5635 1.0
H H6 8 0.1393 0.2553 0.5526 1.0
H H7 8 0.1423 0.3553 0.3735 1.0
H H8 8 0.1460 0.1320 0.2020 1.0
H H9 8 0.1560 0.2710 0.1830 1.0
H H10 8 0.1725 0.1694 0.0182 1.0
C C11 8 0.0106 0.2219 0.3186 1.0
C C12 8 0.0349 0.2940 0.9567 1.0
C C13 8 0.0661 0.3394 0.3864 1.0
C C14 8 0.0836 0.3232 0.5213 1.0
C C15 8 0.0944 0.1811 0.0280 1.0
Br Br16 8 0.1951 0.0731 0.7739 1.0
N N17 8 0.1066 0.1990 0.1590 1.0
]
|
[0.511,0.337,0.28,0.476,0.887,0.354,0.342,0.58,0.796,0.402,0.64,0.396,0.28,0.595,0.601,0.252,0.33,0.56,0.49,0.75,1.0,0.875,0.784,0.743,0.684,0.669,0.654,0.64,0.553,0.549,0.522,0.503,0.488,0.485,0.468,0.464,0.458,0.436,0.433,0.43]
|
COD
|
2014618
|
ClKO2
|
data_[K4Cl4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [6.1446]
_cell_length_b [6.3798]
_cell_length_c [7.3755]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [KClO2]
_chemical_formula_sum '[K4 Cl4 O8]'
_cell_volume [289.1293]
_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
[
K K0 4 0.0000 0.0000 0.0000 1.0
Cl Cl1 4 0.0000 0.4686 0.2500 1.0
O O2 8 0.2063 0.3247 0.2500 1.0
]
|
[0.669,0.423,0.549,0.453,0.981,0.905,0.453,0.811,0.811,0.474,0.732,0.981,0.732,0.943,0.268,0.532,0.621,0.532,0.35,0.864,1.0,0.959,0.793,0.51,0.451,0.363,0.337,0.323,0.319,0.265,0.205,0.186,0.18,0.158,0.145,0.131,0.127,0.088,0.043,0.036]
|
COD
|
2015964
|
C6H10N2O3
|
data_[H40C24N8O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [6.4711]
_cell_length_b [9.7810]
_cell_length_c [12.5240]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H10C6N2O3]
_chemical_formula_sum '[H40 C24 N8 O12]'
_cell_volume [792.6919]
_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
[
H H0 4 0.0132 0.4444 0.0116 1.0
H H1 4 0.0362 0.6735 0.5765 1.0
H H2 4 0.0410 0.0176 0.2175 1.0
H H3 4 0.0434 0.7262 0.0387 1.0
H H4 4 0.1063 0.6853 0.7768 1.0
H H5 4 0.1344 0.1249 0.9937 1.0
H H6 4 0.1508 0.0565 0.5214 1.0
H H7 4 0.1569 0.7282 0.2017 1.0
H H8 4 0.2260 0.6215 0.0243 1.0
H H9 4 0.2439 0.5780 0.1942 1.0
C C10 4 0.0563 0.0273 0.4657 1.0
C C11 4 0.0736 0.0815 0.2754 1.0
C C12 4 0.0963 0.6379 0.0610 1.0
C C13 4 0.1285 0.6367 0.1757 1.0
C C14 4 0.1603 0.0626 0.8499 1.0
C C15 4 0.2113 0.1943 0.2334 1.0
N N16 4 0.0763 0.1280 0.9320 1.0
N N17 4 0.1643 0.0071 0.3644 1.0
O O18 4 0.0783 0.0654 0.7583 1.0
O O19 4 0.1765 0.7448 0.8053 1.0
O O20 4 0.2092 0.2258 0.1396 1.0
]
|
[0.253,0.187,0.157,0.182,0.35,0.369,0.199,0.299,0.435,0.377,0.411,0.316,0.445,0.265,0.416,0.39,0.377,0.477,0.465,0.55,1.0,0.747,0.429,0.4,0.384,0.228,0.207,0.193,0.19,0.14,0.138,0.132,0.127,0.125,0.11,0.109,0.108,0.106,0.104,0.103]
|
COD
|
4117484
|
Ba3BiIr2O9
|
data_[Ba12Bi4Ir8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Bi 2.0200 1.6000 1.0350
Ir 2.2000 1.3500 0.7650
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [5.9382]
_cell_length_b [10.2421]
_cell_length_c [14.8519]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.2902]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ba3BiIr2O9]
_chemical_formula_sum '[Ba12 Bi4 Ir8 O36]'
_cell_volume [902.5551]
_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
[
Ba Ba0 8 0.0125 0.3284 0.0940 1.0
Ba Ba1 4 0.0000 0.0061 0.7500 1.0
Bi Bi2 4 0.0000 0.0000 0.0000 1.0
Ir Ir3 8 0.0189 0.3387 0.6641 1.0
O O4 8 0.0389 0.1709 0.5911 1.0
O O5 8 0.1919 0.4100 0.9288 1.0
O O6 8 0.2259 0.2628 0.7595 1.0
O O7 8 0.2275 0.0909 0.3960 1.0
O O8 4 0.0000 0.4901 0.7500 1.0
]
|
[-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100]
|
COD
|
2228413
|
C8H12Br2O4
|
data_[H24C16Br4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.5580]
_cell_length_b [12.1340]
_cell_length_c [10.5540]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3600]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H6C4BrO2]
_chemical_formula_sum '[H24 C16 Br4 O8]'
_cell_volume [583.6961]
_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
[
H H0 4 0.0310 0.1128 0.4817 1.0
H H1 4 0.2144 0.2161 0.4409 1.0
H H2 4 0.2315 0.0524 0.0384 1.0
H H3 4 0.3263 0.1405 0.5516 1.0
H H4 4 0.3405 0.0044 0.7834 1.0
H H5 4 0.4630 0.6089 0.4483 1.0
C C6 4 0.2255 0.1417 0.4715 1.0
C C7 4 0.2723 0.0741 0.2836 1.0
C C8 4 0.4369 0.0386 0.0570 1.0
C C9 4 0.4550 0.0027 0.1885 1.0
Br Br10 4 0.2382 0.6407 0.7060 1.0
O O11 4 0.0821 0.1380 0.2400 1.0
O O12 4 0.3762 0.0779 0.3857 1.0
]
|
[0.377,0.25,0.162,0.365,0.249,0.528,0.379,0.413,0.395,0.367,0.734,0.435,0.553,0.439,0.731,0.287,0.507,0.47,0.591,0.486,1.0,0.908,0.886,0.742,0.619,0.542,0.456,0.434,0.399,0.384,0.37,0.356,0.35,0.341,0.334,0.323,0.32,0.319,0.318,0.311]
|
COD
|
1560981
|
NdO14P5
|
data_[Nd4P20O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.7580]
_cell_length_b [8.9760]
_cell_length_c [12.9800]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NdP5O14]
_chemical_formula_sum '[Nd4 P20 O56]'
_cell_volume [1020.3813]
_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
[
Nd Nd0 4 0.2232 0.1897 0.5000 1.0
P P1 4 0.0027 0.5001 0.2044 1.0
P P2 4 0.1865 0.7463 0.9999 1.0
P P3 4 0.2630 0.5494 0.3357 1.0
P P4 4 0.2647 0.5500 0.6640 1.0
P P5 4 0.4991 0.5001 0.8253 1.0
O O6 4 0.0315 0.6874 0.5044 1.0
O O7 4 0.0830 0.1137 0.3526 1.0
O O8 4 0.0884 0.1181 0.6544 1.0
O O9 4 0.1072 0.5859 0.7196 1.0
O O10 4 0.1160 0.5845 0.2832 1.0
O O11 4 0.2102 0.5842 0.0015 1.0
O O12 4 0.2719 0.0925 0.8859 1.0
O O13 4 0.2776 0.0950 0.1120 1.0
O O14 4 0.2830 0.6892 0.4043 1.0
O O15 4 0.2870 0.6865 0.5928 1.0
O O16 4 0.3868 0.5789 0.2533 1.0
O O17 4 0.3896 0.5840 0.7461 1.0
O O18 4 0.4183 0.1207 0.6215 1.0
O O19 4 0.4200 0.1149 0.3824 1.0
]
|
[0.268,0.567,0.567,0.519,0.464,0.519,0.699,0.63,0.272,0.904,0.468,0.904,0.886,0.674,0.259,0.259,0.458,0.316,0.666,0.886,1.0,0.456,0.435,0.433,0.433,0.399,0.29,0.289,0.288,0.269,0.257,0.257,0.233,0.231,0.228,0.226,0.224,0.223,0.212,0.209]
|
COD
|
4315795
|
Na4Si23
|
data_[Na8Si46]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [Pm-3n]
_cell_length_a [10.1891]
_cell_length_b [10.1891]
_cell_length_c [10.1891]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [223]
_chemical_formula_structural [Na4Si23]
_chemical_formula_sum '[Na8 Si46]'
_cell_volume [1057.8095]
_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
[
Na Na0 6 0.0000 0.2500 0.5000 1.0
Na Na1 2 0.0000 0.0000 0.0000 1.0
Si Si2 24 0.0000 0.3077 0.1175 1.0
Si Si3 16 0.1851 0.1851 0.1851 1.0
Si Si4 6 0.0000 0.5000 0.2500 1.0
]
|
[0.136,0.136,0.193,0.193,0.216,0.216,0.237,0.237,0.274,0.274,0.307,0.307,0.337,0.337,0.352,0.352,0.365,0.365,0.391,0.391,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0]
|
COD
|
2217779
|
C6H9NO4
|
data_[H36C24N4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [8.3410]
_cell_length_b [13.4100]
_cell_length_c [7.2900]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [H9C6NO4]
_chemical_formula_sum '[H36 C24 N4 O16]'
_cell_volume [815.4070]
_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
[
H H0 4 0.0205 0.8039 0.4857 1.0
H H1 4 0.0226 0.5960 0.6279 1.0
H H2 4 0.0317 0.4279 0.9268 1.0
H H3 4 0.0349 0.0967 0.0796 1.0
H H4 4 0.1449 0.1914 0.0875 1.0
H H5 4 0.1516 0.8836 0.1480 1.0
H H6 4 0.1519 0.9128 0.9397 1.0
H H7 4 0.1584 0.3939 0.0727 1.0
H H8 4 0.1875 0.3826 0.5367 1.0
C C9 4 0.0617 0.4314 0.0537 1.0
C C10 4 0.0702 0.1547 0.0136 1.0
C C11 4 0.1709 0.7641 0.9804 1.0
C C12 4 0.1992 0.8702 0.0307 1.0
C C13 4 0.2153 0.5776 0.0349 1.0
C C14 4 0.2327 0.6832 0.0998 1.0
N N15 4 0.1975 0.2079 0.7495 1.0
O O16 4 0.0886 0.5349 0.1049 1.0
O O17 4 0.0983 0.7398 0.8446 1.0
O O18 4 0.1469 0.1243 0.8457 1.0
O O19 4 0.1931 0.0399 0.4285 1.0
]
|
[0.281,0.147,0.306,0.616,0.273,0.271,0.391,0.383,0.37,0.279,0.478,0.352,0.763,0.232,0.453,0.194,0.295,0.428,0.591,0.678,1.0,0.715,0.411,0.402,0.375,0.344,0.316,0.315,0.271,0.224,0.194,0.19,0.186,0.176,0.159,0.155,0.143,0.133,0.133,0.132]
|
COD
|
2207381
|
CdH4O4P2
|
data_[Cd4P8H16O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [15.1560]
_cell_length_b [5.4692]
_cell_length_c [6.5516]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.4870]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CdP2(HO)4]
_chemical_formula_sum '[Cd4 P8 H16 O16]'
_cell_volume [530.2237]
_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
[
Cd Cd0 4 0.0000 0.1680 0.2500 1.0
P P1 8 0.1391 0.3166 0.7216 1.0
H H2 8 0.1670 0.2160 0.9040 1.0
H H3 8 0.2010 0.3080 0.5960 1.0
O O4 8 0.0710 0.1379 0.6026 1.0
O O5 8 0.1118 0.4237 0.2296 1.0
]
|
[0.267,0.579,0.553,0.388,0.816,0.702,0.998,0.63,0.688,0.547,0.63,0.571,0.442,0.765,0.84,0.865,0.894,0.364,0.919,0.806,1.0,0.815,0.601,0.505,0.461,0.373,0.352,0.347,0.345,0.335,0.322,0.317,0.295,0.293,0.288,0.253,0.245,0.226,0.226,0.224]
|
COD
|
2022343
|
NiSe
|
data_[Ni2Se2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.6615]
_cell_length_b [3.6615]
_cell_length_c [5.3577]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [NiSe]
_chemical_formula_sum '[Ni2 Se2]'
_cell_volume [62.2038]
_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
[
Ni Ni0 2 0.0000 0.0000 0.0000 1.0
Se Se1 2 0.3333 0.6667 0.2500 1.0
]
|
[0.78,0.491,0.764,0.364,0.995,0.659,0.677,0.915,0.9,0.312,0.646,0.858,0.889,-100,-100,-100,-100,-100,-100,-100,1.0,0.915,0.567,0.524,0.376,0.324,0.317,0.229,0.224,0.084,0.035,0.021,0.017,-100,-100,-100,-100,-100,-100,-100]
|
COD
|
2242443
|
C6H2Br4
|
data_[H4C12Br8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [3.9431]
_cell_length_b [10.7566]
_cell_length_c [10.0216]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.1985]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [HC3Br2]
_chemical_formula_sum '[H4 C12 Br8]'
_cell_volume [415.4630]
_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
[
H H0 4 0.2878 0.6488 0.6426 1.0
C C1 4 0.0150 0.1070 0.0550 1.0
C C2 4 0.1830 0.5840 0.5870 1.0
C C3 4 0.2000 0.0350 0.1300 1.0
Br Br4 4 0.0089 0.2085 0.5946 1.0
Br Br5 4 0.4536 0.0745 0.3014 1.0
]
|
[0.418,0.271,0.309,0.306,0.555,0.356,0.349,0.521,0.586,0.379,0.714,0.343,0.664,0.6,0.561,0.926,0.677,0.273,0.955,0.559,1.0,0.798,0.728,0.68,0.614,0.567,0.494,0.438,0.416,0.387,0.376,0.313,0.305,0.303,0.279,0.274,0.274,0.257,0.251,0.243]
|
COD
|
2105797
|
C6H7N3O
|
data_[H28C24N12O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [3.7601]
_cell_length_b [11.2911]
_cell_length_c [14.6877]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H7C6N3O]
_chemical_formula_sum '[H28 C24 N12 O4]'
_cell_volume [623.5761]
_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
[
H H0 4 0.0050 0.8710 0.9015 1.0
H H1 4 0.0248 0.2751 0.9553 1.0
H H2 4 0.0393 0.6247 0.8302 1.0
H H3 4 0.0425 0.6820 0.9634 1.0
H H4 4 0.0942 0.1734 0.3573 1.0
H H5 4 0.2053 0.4674 0.1969 1.0
H H6 4 0.2172 0.7994 0.3127 1.0
C C7 4 0.0189 0.4592 0.9088 1.0
C C8 4 0.0817 0.3379 0.9016 1.0
C C9 4 0.0972 0.5309 0.8339 1.0
C C10 4 0.1360 0.0055 0.5040 1.0
C C11 4 0.2227 0.2938 0.8209 1.0
C C12 4 0.2363 0.4783 0.7559 1.0
N N13 4 0.1056 0.1231 0.4906 1.0
N N14 4 0.2007 0.6382 0.2487 1.0
N N15 4 0.2234 0.8225 0.9156 1.0
O O16 4 0.2130 0.0601 0.9493 1.0
]
|
[0.285,0.285,0.333,0.537,0.867,0.512,0.449,0.449,0.359,0.449,0.432,0.511,0.511,0.537,0.271,0.283,0.419,0.419,0.579,0.269,1.0,0.998,0.667,0.647,0.641,0.64,0.575,0.573,0.494,0.473,0.466,0.427,0.426,0.401,0.397,0.388,0.378,0.377,0.37,0.361]
|
COD
|
2200094
|
C10H18O4
|
data_[H36C20O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.9197]
_cell_length_b [4.9876]
_cell_length_c [9.9640]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.2730]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H9C5O2]
_chemical_formula_sum '[H36 C20 O8]'
_cell_volume [542.2433]
_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
[
H H0 4 0.0420 0.1850 0.5410 1.0
H H1 4 0.1273 0.7166 0.6645 1.0
H H2 4 0.2144 0.6233 0.2691 1.0
H H3 4 0.2551 0.1657 0.1919 1.0
H H4 4 0.3005 0.6314 0.5166 1.0
H H5 4 0.3434 0.5007 0.7933 1.0
H H6 4 0.3870 0.6983 0.1174 1.0
H H7 4 0.4364 0.2345 0.0395 1.0
H H8 4 0.4765 0.5605 0.3618 1.0
C C9 4 0.1050 0.6043 0.8587 1.0
C C10 4 0.1812 0.6970 0.7461 1.0
C C11 4 0.2870 0.5157 0.7134 1.0
C C12 4 0.3575 0.6183 0.5960 1.0
C C13 4 0.4656 0.0503 0.0593 1.0
O O14 4 0.0114 0.7407 0.3805 1.0
O O15 4 0.1286 0.0972 0.4253 1.0
]
|
[0.24,0.55,0.455,0.883,0.289,0.863,0.417,0.691,0.281,0.768,0.557,0.73,0.221,0.961,0.682,0.719,0.644,0.502,0.365,0.441,1.0,0.591,0.383,0.36,0.28,0.169,0.16,0.158,0.125,0.114,0.111,0.101,0.099,0.096,0.091,0.083,0.078,0.077,0.074,0.069]
|
COD
|
2227857
|
C6H6Cl2N2O2S
|
data_[H24C24S4N8Cl8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.9544]
_cell_length_b [13.3870]
_cell_length_c [7.5673]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.8090]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H6C6SN2(ClO)2]
_chemical_formula_sum '[H24 C24 S4 N8 Cl8 O8]'
_cell_volume [902.4534]
_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
[
H H0 4 0.0010 0.5906 0.1950 1.0
H H1 4 0.0710 0.6841 0.2230 1.0
H H2 4 0.2885 0.0834 0.9493 1.0
H H3 4 0.3350 0.6556 0.6540 1.0
H H4 4 0.3960 0.5622 0.6250 1.0
H H5 4 0.4778 0.1437 0.5551 1.0
C C6 4 0.1341 0.1942 0.3762 1.0
C C7 4 0.1517 0.2008 0.8806 1.0
C C8 4 0.2606 0.1396 0.4466 1.0
C C9 4 0.2819 0.1542 0.9475 1.0
C C10 4 0.3942 0.1836 0.5117 1.0
C C11 4 0.4045 0.2125 0.0127 1.0
S S12 4 0.4274 0.6516 0.4116 1.0
N N13 4 0.0050 0.1501 0.3074 1.0
N N14 4 0.3505 0.6090 0.5794 1.0
Cl Cl15 4 0.0000 0.1282 0.7973 1.0
Cl Cl16 4 0.2460 0.0103 0.4520 1.0
O O17 4 0.3259 0.7253 0.3285 1.0
O O18 4 0.4647 0.5656 0.3111 1.0
]
|
[0.197,0.219,0.407,0.859,0.279,0.551,0.302,0.302,0.342,0.284,0.576,0.695,0.507,0.485,0.778,0.713,0.397,0.609,0.45,0.554,1.0,0.537,0.408,0.401,0.351,0.332,0.331,0.305,0.275,0.218,0.215,0.212,0.21,0.196,0.183,0.166,0.166,0.149,0.137,0.132]
|
COD
|
2207060
|
C14H14Cl2N4O4
|
data_[H28C28N8Cl4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.2739]
_cell_length_b [9.5018]
_cell_length_c [16.5605]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.1678]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C7N2ClO2]
_chemical_formula_sum '[H28 C28 N8 Cl4 O8]'
_cell_volume [819.2716]
_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
[
H H0 4 0.0364 0.6350 0.3473 1.0
H H1 4 0.1370 0.6548 0.5548 1.0
H H2 4 0.2021 0.5333 0.3024 1.0
H H3 4 0.2173 0.5242 0.3976 1.0
H H4 4 0.2412 0.5457 0.7828 1.0
H H5 4 0.4484 0.2197 0.7289 1.0
H H6 4 0.4875 0.7151 0.1318 1.0
C C7 4 0.0580 0.0664 0.5787 1.0
C C8 4 0.1061 0.5418 0.3468 1.0
C C9 4 0.1068 0.5625 0.6640 1.0
C C10 4 0.1489 0.0488 0.4380 1.0
C C11 4 0.1880 0.1080 0.5149 1.0
C C12 4 0.1986 0.6480 0.6105 1.0
C C13 4 0.4288 0.6844 0.7294 1.0
N N14 4 0.2568 0.5872 0.7378 1.0
N N15 4 0.3976 0.7229 0.6524 1.0
Cl Cl16 4 0.4171 0.2411 0.5365 1.0
O O17 4 0.0974 0.1156 0.6487 1.0
O O18 4 0.2638 0.0791 0.3795 1.0
]
|
[0.282,0.295,0.262,0.426,0.532,0.302,0.319,0.283,0.282,0.216,0.397,0.319,0.399,0.647,0.464,0.332,0.232,0.263,0.38,0.581,1.0,0.984,0.804,0.792,0.706,0.696,0.695,0.69,0.689,0.644,0.604,0.529,0.51,0.487,0.473,0.46,0.439,0.41,0.404,0.382]
|
COD
|
1550494
|
As4BaH6O14
|
data_[Ba2As8H12O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
As 2.1800 1.1500 0.6600
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmna]
_cell_length_a [8.4638]
_cell_length_b [5.8353]
_cell_length_c [11.1799]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [53]
_chemical_formula_structural [BaAs4(H3O7)2]
_chemical_formula_sum '[Ba2 As8 H12 O28]'
_cell_volume [552.1620]
_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
[
Ba Ba0 2 0.0000 0.0000 0.5000 1.0
As As1 4 0.0000 0.2149 0.1907 1.0
As As2 4 0.1664 0.5000 0.0000 1.0
H H3 8 0.1480 0.4340 0.6338 1.0
H H4 4 0.0000 0.1650 0.8124 1.0
O O5 8 0.1651 0.2465 0.1038 1.0
O O6 8 0.1964 0.3443 0.5864 1.0
O O7 4 0.0000 0.0606 0.7595 1.0
O O8 4 0.0000 0.3579 0.3180 1.0
O O9 4 0.0000 0.3820 0.9147 1.0
]
|
[0.639,0.85,0.293,0.509,0.352,0.403,0.356,0.565,0.748,0.708,0.34,0.692,0.572,0.838,0.653,0.337,0.869,0.601,0.607,0.736,1.0,0.985,0.857,0.812,0.585,0.573,0.569,0.549,0.542,0.516,0.464,0.456,0.454,0.436,0.422,0.386,0.374,0.365,0.359,0.353]
|
COD
|
2209308
|
C14H12N2O2
|
data_[H24C28N4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.3207]
_cell_length_b [5.3723]
_cell_length_c [20.5227]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.4370]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H6C7NO]
_chemical_formula_sum '[H24 C28 N4 O4]'
_cell_volume [574.9805]
_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
[
H H0 4 0.0221 0.1170 0.7277 1.0
H H1 4 0.0540 0.1926 0.3520 1.0
H H2 4 0.3265 0.6866 0.5339 1.0
H H3 4 0.3480 0.0997 0.2296 1.0
H H4 4 0.3968 0.6255 0.3493 1.0
H H5 4 0.4673 0.5666 0.9290 1.0
C C6 4 0.0193 0.0944 0.9731 1.0
C C7 4 0.0778 0.5787 0.1483 1.0
C C8 4 0.1244 0.1068 0.6960 1.0
C C9 4 0.2304 0.5925 0.1008 1.0
C C10 4 0.3191 0.2236 0.1973 1.0
C C11 4 0.4285 0.0769 0.6023 1.0
C C12 4 0.4712 0.2394 0.1502 1.0
N N13 4 0.1952 0.7215 0.5507 1.0
O O14 4 0.2265 0.1165 0.9567 1.0
]
|
[0.269,0.204,0.284,0.235,0.307,0.279,0.448,0.268,0.524,0.536,0.215,0.429,0.308,0.477,0.632,0.439,0.098,0.514,0.583,0.467,1.0,0.891,0.7,0.68,0.657,0.438,0.349,0.324,0.292,0.254,0.247,0.239,0.188,0.17,0.167,0.159,0.159,0.147,0.144,0.144]
|
COD
|
2239817
|
CoMo3Na4O12
|
data_[Na15.976Co4.024Mo12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Co 1.8800 1.3500 0.7683
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.8770]
_cell_length_b [13.4384]
_cell_length_c [7.1292]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.0720]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Na15.976Co4.024Mo12O48]
_chemical_formula_sum '[Na15.976 Co4.024 Mo12 O48]'
_cell_volume [1143.2679]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.0000 0.0000 1.0
Na Na1 4 0.0000 0.2399 0.7500 1.0
Na Na2 4 0.0000 0.4940 0.2500 1.0
Co Co3 8 0.2158 0.3379 0.6242 0.503
Na Na4 8 0.2158 0.3379 0.6242 0.497
Mo Mo5 8 0.2389 0.3905 0.1265 1.0
Mo Mo6 4 0.0000 0.2172 0.2500 1.0
O O7 8 0.0439 0.2916 0.4718 1.0
O O8 8 0.1067 0.1352 0.2466 1.0
O O9 8 0.1179 0.0901 0.8156 1.0
O O10 8 0.1752 0.4920 0.6100 1.0
O O11 8 0.1756 0.3298 0.8900 1.0
O O12 8 0.2239 0.3197 0.3285 1.0
]
|
[0.62,0.467,0.618,0.62,0.742,0.394,0.248,0.691,0.435,0.343,0.758,0.72,0.965,0.477,0.648,0.344,0.858,0.594,0.935,0.746,1.0,0.947,0.733,0.641,0.396,0.383,0.38,0.372,0.292,0.292,0.281,0.254,0.251,0.25,0.247,0.231,0.224,0.217,0.215,0.212]
|
COD
|
2221069
|
C14H9NO2
|
data_[H36C56N4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [5.5480]
_cell_length_b [23.8010]
_cell_length_c [8.0250]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [H9C14NO2]
_chemical_formula_sum '[H36 C56 N4 O8]'
_cell_volume [1059.6848]
_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
[
H H0 8 0.1452 0.0324 0.0916 1.0
H H1 8 0.1731 0.3836 0.6709 1.0
H H2 8 0.1875 0.1787 0.8754 1.0
H H3 8 0.1901 0.2759 0.8771 1.0
H H4 4 0.0000 0.1759 0.2500 1.0
C C5 8 0.1048 0.4176 0.7026 1.0
C C6 8 0.1056 0.4830 0.2034 1.0
C C7 8 0.1752 0.4238 0.1702 1.0
C C8 8 0.1855 0.2437 0.3257 1.0
C C9 8 0.1868 0.3018 0.3253 1.0
C C10 8 0.2140 0.4676 0.6544 1.0
C C11 4 0.0000 0.2150 0.2500 1.0
C C12 4 0.0000 0.3304 0.2500 1.0
N N13 4 0.0000 0.3905 0.2500 1.0
O O14 8 0.1556 0.0941 0.5909 1.0
]
|
[0.082,0.316,0.781,0.231,0.216,0.249,0.196,0.22,0.396,0.416,0.348,0.246,0.358,0.25,0.877,0.417,0.543,0.629,0.537,0.531,1.0,0.479,0.259,0.216,0.21,0.142,0.13,0.11,0.091,0.076,0.075,0.061,0.059,0.058,0.049,0.044,0.042,0.032,0.031,0.029]
|
COD
|
2222026
|
C7H9NO4
|
data_[H72C56N8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [8.7711]
_cell_length_b [12.7193]
_cell_length_c [12.9289]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H9C7NO4]
_chemical_formula_sum '[H72 C56 N8 O32]'
_cell_volume [1442.3772]
_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
[
H H0 8 0.0481 0.6828 0.1034 1.0
H H1 8 0.0771 0.6948 0.2189 1.0
H H2 8 0.0860 0.1166 0.1140 1.0
H H3 8 0.0870 0.2008 0.3279 1.0
H H4 8 0.1102 0.5943 0.9289 1.0
H H5 8 0.1190 0.1748 0.5913 1.0
H H6 8 0.1190 0.7073 0.9217 1.0
H H7 8 0.1840 0.1303 0.8267 1.0
H H8 8 0.2071 0.5052 0.0979 1.0
C C9 8 0.0349 0.6686 0.6491 1.0
C C10 8 0.0724 0.5044 0.3580 1.0
C C11 8 0.0726 0.0444 0.1215 1.0
C C12 8 0.0887 0.1027 0.8427 1.0
C C13 8 0.1792 0.6295 0.6244 1.0
C C14 8 0.1970 0.5223 0.6123 1.0
C C15 8 0.2121 0.5728 0.3570 1.0
N N16 8 0.0177 0.7187 0.1639 1.0
O O17 8 0.0692 0.6551 0.9517 1.0
O O18 8 0.1624 0.0321 0.3773 1.0
O O19 8 0.1960 0.6702 0.3356 1.0
O O20 8 0.2082 0.2014 0.6145 1.0
]
|
[0.306,0.473,0.389,0.267,0.3,0.383,0.336,0.455,0.465,0.48,0.444,0.633,0.382,0.524,0.518,0.206,0.332,0.992,0.277,0.644,1.0,0.142,0.116,0.107,0.106,0.097,0.078,0.077,0.073,0.071,0.066,0.056,0.056,0.055,0.049,0.048,0.047,0.047,0.047,0.047]
|
COD
|
2204130
|
C12H7Cl3
|
data_[H14C24Cl6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [3.8501]
_cell_length_b [11.4482]
_cell_length_c [13.0504]
_cell_angle_alpha [109.8409]
_cell_angle_beta [92.9891]
_cell_angle_gamma [99.2004]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H7(C4Cl)3]
_chemical_formula_sum '[H14 C24 Cl6]'
_cell_volume [530.5931]
_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
[
H H0 2 0.1686 0.0976 0.9745 1.0
H H1 2 0.1816 0.6029 0.1126 1.0
H H2 2 0.2542 0.8981 0.8625 1.0
H H3 2 0.2888 0.2698 0.9163 1.0
H H4 2 0.4152 0.9556 0.3659 1.0
H H5 2 0.4648 0.8729 0.6930 1.0
H H6 2 0.4816 0.5978 0.4617 1.0
C C7 2 0.1246 0.4950 0.2077 1.0
C C8 2 0.2102 0.4932 0.3117 1.0
C C9 2 0.2426 0.6028 0.1841 1.0
C C10 2 0.2527 0.0868 0.9053 1.0
C C11 2 0.3040 0.9685 0.8390 1.0
C C12 2 0.3243 0.1891 0.8706 1.0
C C13 2 0.4194 0.5988 0.3906 1.0
C C14 2 0.4284 0.9537 0.7383 1.0
C C15 2 0.4477 0.1748 0.7694 1.0
C C16 2 0.4488 0.7118 0.2622 1.0
C C17 2 0.4626 0.2942 0.6347 1.0
C C18 2 0.5000 0.9445 0.2968 1.0
Cl Cl19 2 0.0595 0.3617 0.3453 1.0
Cl Cl20 2 0.1318 0.6354 0.8932 1.0
Cl Cl21 2 0.1903 0.1688 0.5317 1.0
]
|
[0.358,0.305,0.309,0.324,0.622,0.313,0.537,0.294,0.777,0.473,0.418,0.57,0.572,0.507,0.505,0.463,0.595,0.485,0.591,0.228,1.0,0.906,0.712,0.711,0.664,0.654,0.61,0.606,0.596,0.595,0.578,0.573,0.532,0.501,0.486,0.482,0.469,0.449,0.443,0.429]
|
COD
|
2105813
|
Cu2S4SnZn
|
data_[Zn2Cu4Sn2S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Cu 1.9000 1.3500 0.8200
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [5.4353]
_cell_length_b [5.4353]
_cell_length_c [10.8464]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [121]
_chemical_formula_structural [ZnCu2SnS4]
_chemical_formula_sum '[Zn2 Cu4 Sn2 S8]'
_cell_volume [320.4296]
_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
[
Cu Cu0 4 0.0000 0.5000 0.2500 0.5
Zn Zn1 4 0.0000 0.5000 0.2500 0.5
Cu Cu2 2 0.0000 0.0000 0.0000 1.0
Sn Sn3 2 0.0000 0.0000 0.5000 1.0
S S4 8 0.2439 0.2439 0.8721 1.0
]
|
[0.849,0.849,0.926,0.769,0.979,0.979,0.9,0.874,0.654,0.692,0.203,0.329,0.748,0.421,0.632,0.411,0.684,0.499,0.316,0.316,1.0,0.704,0.554,0.496,0.257,0.257,0.17,0.161,0.036,0.032,0.031,0.031,0.031,0.031,0.031,0.03,0.03,0.03,0.03,0.03]
|
COD
|
2218134
|
C3H10ClNO3
|
data_[H40C12N4Cl4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [6.1925]
_cell_length_b [9.9290]
_cell_length_c [11.7590]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H10C3NClO3]
_chemical_formula_sum '[H40 C12 N4 Cl4 O12]'
_cell_volume [723.0060]
_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
[
H H0 4 0.0033 0.4120 0.6476 1.0
H H1 4 0.0116 0.3443 0.0124 1.0
H H2 4 0.0199 0.0694 0.4701 1.0
H H3 4 0.0500 0.2271 0.1882 1.0
H H4 4 0.0676 0.4003 0.9021 1.0
H H5 4 0.0699 0.1167 0.6640 1.0
H H6 4 0.1423 0.8381 0.5807 1.0
H H7 4 0.1590 0.3350 0.1930 1.0
H H8 4 0.1979 0.9460 0.1593 1.0
H H9 4 0.2483 0.8128 0.0927 1.0
C C10 4 0.1297 0.0198 0.5131 1.0
C C11 4 0.1780 0.0080 0.9360 1.0
C C12 4 0.1943 0.1020 0.6168 1.0
N N13 4 0.0391 0.8873 0.5484 1.0
Cl Cl14 4 0.1997 0.5599 0.2518 1.0
O O15 4 0.1009 0.8951 0.8929 1.0
O O16 4 0.1073 0.1186 0.9182 1.0
O O17 4 0.1323 0.2688 0.1529 1.0
]
|
[0.299,0.346,0.351,0.351,0.346,0.388,0.388,0.198,0.363,0.394,0.411,0.498,0.514,0.554,0.459,0.459,0.394,0.616,0.555,0.585,1.0,0.714,0.69,0.69,0.677,0.65,0.631,0.624,0.489,0.468,0.454,0.436,0.411,0.386,0.358,0.356,0.342,0.293,0.272,0.271]
|
COD
|
2230384
|
C9H9NO
|
data_[H36C36N4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [6.9393]
_cell_length_b [8.0885]
_cell_length_c [13.4710]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H9C9NO]
_chemical_formula_sum '[H36 C36 N4 O4]'
_cell_volume [756.1074]
_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
[
H H0 4 0.0010 0.3456 0.1619 1.0
H H1 4 0.0116 0.9014 0.7502 1.0
H H2 4 0.0203 0.6031 0.2387 1.0
H H3 4 0.0575 0.6636 0.6604 1.0
H H4 4 0.0596 0.8370 0.1374 1.0
H H5 4 0.0776 0.6788 0.4896 1.0
H H6 4 0.1526 0.2708 0.3630 1.0
H H7 4 0.1807 0.5782 0.1581 1.0
H H8 4 0.1908 0.9467 0.3478 1.0
C C9 4 0.0157 0.2338 0.4951 1.0
C C10 4 0.0218 0.2459 0.3835 1.0
C C11 4 0.0232 0.9089 0.6816 1.0
C C12 4 0.0250 0.0646 0.5402 1.0
C C13 4 0.0431 0.5917 0.1679 1.0
C C14 4 0.0472 0.9260 0.4806 1.0
C C15 4 0.0486 0.7650 0.6282 1.0
C C16 4 0.0569 0.9425 0.3682 1.0
C C17 4 0.0606 0.7743 0.5270 1.0
N N18 4 0.0144 0.0574 0.6402 1.0
O O19 4 0.0077 0.3562 0.5460 1.0
]
|
[0.201,0.146,0.446,0.295,0.321,0.586,0.424,0.29,0.5,0.549,0.536,0.285,0.774,0.238,0.397,0.591,0.899,0.561,0.283,0.404,1.0,0.959,0.904,0.555,0.554,0.523,0.52,0.426,0.37,0.313,0.301,0.277,0.274,0.265,0.212,0.202,0.196,0.191,0.19,0.165]
|
COD
|
2214416
|
Ca2O12Rb2S3
|
data_[Rb8Ca8S12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ca 1.0000 1.8000 1.1400
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [10.5530]
_cell_length_b [10.5530]
_cell_length_c [10.5530]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [Rb2Ca2(SO4)3]
_chemical_formula_sum '[Rb8 Ca8 S12 O48]'
_cell_volume [1175.2434]
_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
[
Rb Rb0 4 0.0499 0.0499 0.0499 1.0
Rb Rb1 4 0.1837 0.3163 0.6837 1.0
Ca Ca2 4 0.0920 0.9080 0.4080 1.0
Ca Ca3 4 0.1686 0.6686 0.8314 1.0
S S4 12 0.0108 0.2243 0.3749 1.0
O O5 12 0.0046 0.0954 0.3285 1.0
O O6 12 0.0120 0.0674 0.7364 1.0
O O7 12 0.0400 0.8089 0.2205 1.0
O O8 12 0.0941 0.8580 0.7580 1.0
]
|
[0.297,0.297,0.352,0.352,0.675,0.466,0.466,0.486,0.339,0.486,0.611,0.486,0.594,0.352,0.871,0.594,0.486,0.594,0.352,0.594,1.0,0.937,0.378,0.374,0.347,0.342,0.337,0.276,0.273,0.268,0.253,0.239,0.238,0.238,0.236,0.235,0.23,0.227,0.222,0.221]
|
COD
|
2014787
|
C8H8N4O2
|
data_[H16C16N8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.6274]
_cell_length_b [3.9625]
_cell_length_c [15.2600]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.6150]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H4C4N2O]
_chemical_formula_sum '[H16 C16 N8 O4]'
_cell_volume [393.8861]
_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
[
H H0 4 0.0870 0.5010 0.5990 1.0
H H1 4 0.1390 0.5920 0.7690 1.0
H H2 4 0.2160 0.1840 0.5238 1.0
H H3 4 0.4630 0.0720 0.6894 1.0
C C4 4 0.2280 0.6787 0.8199 1.0
C C5 4 0.3004 0.0997 0.0329 1.0
C C6 4 0.3119 0.5730 0.4465 1.0
C C7 4 0.4355 0.6666 0.8405 1.0
N N8 4 0.1502 0.6588 0.3869 1.0
N N9 4 0.4888 0.6756 0.4219 1.0
O O10 4 0.2073 0.6096 0.5875 1.0
]
|
[0.175,0.218,0.561,0.292,0.849,0.131,0.416,0.263,0.39,0.508,0.793,0.365,0.282,0.365,0.249,0.333,0.917,0.27,0.601,0.95,1.0,0.969,0.888,0.725,0.633,0.594,0.565,0.51,0.403,0.4,0.389,0.358,0.327,0.304,0.296,0.291,0.277,0.23,0.207,0.207]
|
COD
|
2107292
|
B4V3
|
data_[V6B8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
B 2.0400 0.8500 0.4100
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [2.9821]
_cell_length_b [3.0601]
_cell_length_c [13.2251]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [V3B4]
_chemical_formula_sum '[V6 B8]'
_cell_volume [120.6860]
_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
[
V V0 4 0.0000 0.5000 0.1875 1.0
V V1 2 0.0000 0.0000 0.0000 1.0
B B2 4 0.0000 0.0000 0.4345 1.0
B B3 4 0.0000 0.5000 0.3635 1.0
]
|
[0.691,0.971,0.711,0.636,0.67,0.985,0.404,0.961,0.878,0.495,0.967,0.617,0.641,0.84,0.858,0.397,0.891,-100,-100,-100,1.0,0.964,0.947,0.862,0.837,0.746,0.441,0.368,0.326,0.317,0.255,0.233,0.231,0.069,0.069,0.052,0.04,-100,-100,-100]
|
COD
|
2232420
|
C16H18N4S2
|
data_[H72C64S8N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [9.1053]
_cell_length_b [16.4163]
_cell_length_c [10.5823]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H9C8SN2]
_chemical_formula_sum '[H72 C64 S8 N16]'
_cell_volume [1581.7929]
_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
[
H H0 8 0.0479 0.0602 0.9109 1.0
H H1 8 0.0520 0.0724 0.0611 1.0
H H2 8 0.0582 0.0908 0.6591 1.0
H H3 8 0.0848 0.7389 0.7815 1.0
H H4 8 0.1121 0.5713 0.0381 1.0
H H5 8 0.1300 0.1961 0.8161 1.0
H H6 8 0.1877 0.5975 0.4421 1.0
H H7 8 0.2086 0.6470 0.2068 1.0
H H8 8 0.2237 0.2322 0.4897 1.0
C C9 8 0.0019 0.5458 0.5090 1.0
C C10 8 0.0468 0.7317 0.2115 1.0
C C11 8 0.0630 0.6188 0.0670 1.0
C C12 8 0.0655 0.1444 0.4907 1.0
C C13 8 0.0804 0.2431 0.8463 1.0
C C14 8 0.1195 0.6635 0.1679 1.0
C C15 8 0.1369 0.2140 0.4488 1.0
C C16 8 0.2403 0.5734 0.6127 1.0
S S17 8 0.1871 0.5365 0.7543 1.0
N N18 8 0.1205 0.1008 0.5975 1.0
N N19 8 0.1523 0.5760 0.5118 1.0
]
|
[0.264,0.325,0.44,0.23,0.311,0.363,0.222,0.575,0.282,0.26,0.397,0.243,0.457,0.383,0.958,0.765,0.287,0.419,0.38,0.186,1.0,0.681,0.671,0.54,0.51,0.509,0.407,0.402,0.4,0.36,0.348,0.342,0.336,0.323,0.296,0.295,0.295,0.283,0.255,0.242]
|
COD
|
1562973
|
K3NaO9Os2
|
data_[K6Na2Os4O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Na 0.9300 1.8000 1.1600
Os 2.2000 1.3000 0.6730
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [5.9998]
_cell_length_b [5.9998]
_cell_length_c [14.3053]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [K3NaOs2O9]
_chemical_formula_sum '[K6 Na2 Os4 O18]'
_cell_volume [445.9654]
_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
[
K K0 4 0.3333 0.6667 0.1100 1.0
K K1 2 0.0000 0.0000 0.2500 1.0
Na Na2 2 0.0000 0.0000 0.0000 1.0
Os Os3 4 0.3333 0.6667 0.6495 1.0
O O4 12 0.1834 0.3667 0.5916 1.0
O O5 6 0.0610 0.5305 0.7500 1.0
]
|
[0.331,0.687,0.587,0.276,0.478,0.435,0.202,0.525,0.951,0.398,0.631,0.542,0.658,0.814,0.337,0.724,0.752,0.769,0.567,0.741,1.0,0.83,0.64,0.564,0.375,0.369,0.362,0.358,0.344,0.336,0.297,0.268,0.267,0.259,0.256,0.249,0.248,0.228,0.225,0.196]
|
COD
|
2104783
|
C3H7NO2
|
data_[H28C12N4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.7464]
_cell_length_b [5.8340]
_cell_length_c [12.2600]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H7C3NO2]
_chemical_formula_sum '[H28 C12 N4 O8]'
_cell_volume [411.0103]
_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
[
H H0 4 0.0320 0.5923 0.6472 1.0
H H1 4 0.0901 0.8563 0.1032 1.0
H H2 4 0.1436 0.2009 0.6089 1.0
H H3 4 0.1699 0.5860 0.2365 1.0
H H4 4 0.1911 0.6892 0.5674 1.0
H H5 4 0.2025 0.6947 0.0157 1.0
H H6 4 0.2025 0.7624 0.6806 1.0
C C7 4 0.0933 0.9490 0.3592 1.0
C C8 4 0.1546 0.5409 0.1598 1.0
C C9 4 0.2053 0.7399 0.0910 1.0
N N10 4 0.1758 0.6442 0.6364 1.0
O O11 4 0.1207 0.7748 0.4156 1.0
O O12 4 0.2459 0.9351 0.8160 1.0
]
|
[0.323,0.386,0.346,0.367,0.609,0.343,0.343,0.511,0.511,0.189,0.355,0.297,0.629,0.42,0.42,0.542,0.524,0.477,0.477,0.443,1.0,0.563,0.554,0.285,0.255,0.194,0.186,0.168,0.165,0.145,0.127,0.115,0.11,0.093,0.089,0.082,0.068,0.065,0.065,0.059]
|
COD
|
2003124
|
FeNdO3
|
data_[Nd4Fe4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.5887]
_cell_length_b [7.7619]
_cell_length_c [5.4489]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [NdFeO3]
_chemical_formula_sum '[Nd4 Fe4 O12]'
_cell_volume [236.3675]
_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
[
Nd Nd0 4 0.0491 0.2500 0.9891 1
Fe Fe1 4 0.0000 0.0000 0.5000 1
O O2 8 0.2051 0.5459 0.2045 1
O O3 4 0.0240 0.7500 0.5866 1
]
|
[0.744,0.254,0.422,0.449,0.365,0.797,0.565,0.52,0.851,0.902,0.951,0.796,0.69,0.441,0.648,0.791,0.604,0.812,0.765,0.517,1.0,0.887,0.882,0.87,0.804,0.774,0.766,0.713,0.7,0.676,0.603,0.549,0.536,0.522,0.515,0.486,0.486,0.454,0.447,0.443]
|
COD
|
2239742
|
C10H8N6O4
|
data_[H8C10N6O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.4293]
_cell_length_b [5.5678]
_cell_length_c [10.4945]
_cell_angle_alpha [101.5080]
_cell_angle_beta [104.5440]
_cell_angle_gamma [97.0570]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H4C5N3O2]
_chemical_formula_sum '[H8 C10 N6 O4]'
_cell_volume [295.8569]
_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
[
H H0 2 0.0543 0.1622 0.3861 1.0
H H1 2 0.1856 0.2507 0.0160 1.0
H H2 2 0.2135 0.9688 0.4404 1.0
H H3 2 0.3036 0.2540 0.5095 1.0
C C4 2 0.2248 0.1336 0.4249 1.0
C C5 2 0.3139 0.1484 0.0090 1.0
C C6 2 0.3847 0.1579 0.3301 1.0
C C7 2 0.3860 0.0111 0.1037 1.0
C C8 2 0.4274 0.1384 0.9032 1.0
N N9 2 0.0445 0.5192 0.8010 1.0
N N10 2 0.1962 0.3976 0.8067 1.0
N N11 2 0.3689 0.2712 0.8007 1.0
O O12 2 0.2567 0.0115 0.2028 1.0
O O13 2 0.4046 0.7187 0.6445 1.0
]
|
[0.289,0.338,0.304,0.264,0.386,0.41,0.29,0.641,0.191,0.42,0.256,0.557,0.92,0.36,0.511,0.397,0.524,0.183,0.954,0.403,1.0,0.846,0.812,0.574,0.472,0.471,0.401,0.338,0.327,0.322,0.291,0.281,0.265,0.262,0.244,0.235,0.234,0.218,0.215,0.21]
|
COD
|
2015786
|
C12H9ClN4O5
|
data_[H36C48N16Cl4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [13.5254]
_cell_length_b [13.1646]
_cell_length_c [7.6908]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [H9C12N4ClO5]
_chemical_formula_sum '[H36 C48 N16 Cl4 O20]'
_cell_volume [1369.3968]
_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
[
H H0 8 0.0166 0.5045 0.6779 1.0
H H1 8 0.0954 0.1185 0.2056 1.0
H H2 8 0.2146 0.0634 0.0125 1.0
H H3 8 0.2195 0.6064 0.9375 1.0
H H4 4 0.1400 0.7500 0.0840 1.0
C C5 8 0.0299 0.1948 0.7339 1.0
C C6 8 0.0317 0.5172 0.2445 1.0
C C7 8 0.0384 0.6187 0.1963 1.0
C C8 8 0.0984 0.0503 0.1747 1.0
C C9 8 0.1693 0.0179 0.0597 1.0
C C10 8 0.1720 0.5836 0.0158 1.0
N N11 8 0.1075 0.1646 0.6501 1.0
N N12 8 0.1075 0.6503 0.0834 1.0
Cl Cl13 4 0.1565 0.7500 0.6013 1.0
O O14 8 0.1063 0.6631 0.6146 1.0
O O15 4 0.1562 0.2500 0.5985 1.0
O O16 4 0.1937 0.7500 0.4284 1.0
O O17 4 0.2373 0.7500 0.7196 1.0
]
|
[0.194,0.417,0.296,0.307,0.425,0.525,0.21,0.547,0.385,0.53,0.278,0.61,0.742,0.306,0.892,0.399,0.603,0.301,0.269,0.596,1.0,0.7,0.574,0.52,0.516,0.447,0.322,0.305,0.226,0.222,0.219,0.196,0.143,0.129,0.127,0.125,0.124,0.124,0.113,0.111]
|
COD
|
2204765
|
C10H8AuCl4KN2
|
data_[K4H32Au4C40N8Cl16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
H 2.2000 0.2500 0.0000
Au 2.5400 1.3500 1.0700
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [7.8312]
_cell_length_b [12.9000]
_cell_length_c [14.7220]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [KH8AuC10(NCl2)2]
_chemical_formula_sum '[K4 H32 Au4 C40 N8 Cl16]'
_cell_volume [1487.2530]
_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
[
K K0 4 0.0000 0.0000 0.2500 1.0
H H1 16 0.1085 0.2429 0.1305 1.0
H H2 16 0.1168 0.4254 0.1280 1.0
Au Au3 4 0.0000 0.0000 0.0000 1.0
C C4 16 0.0653 0.2810 0.1789 1.0
C C5 16 0.0692 0.3902 0.1769 1.0
C C6 8 0.0000 0.4435 0.2500 1.0
N N7 8 0.0000 0.2334 0.2500 1.0
Cl Cl8 8 0.1367 0.1561 0.5000 1.0
Cl Cl9 8 0.2421 0.4162 0.5000 1.0
]
|
[0.411,0.558,0.203,0.199,0.449,0.632,0.378,0.723,0.147,0.558,0.296,0.424,0.876,0.413,0.286,0.701,0.818,0.424,0.203,0.411,1.0,0.586,0.533,0.468,0.435,0.429,0.411,0.383,0.378,0.341,0.333,0.324,0.318,0.29,0.271,0.269,0.268,0.264,0.256,0.241]
|
COD
|
2224690
|
C2H8ClNS
|
data_[H32C8S4N4Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.7441]
_cell_length_b [8.4931]
_cell_length_c [8.7126]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.9620]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H8C2SNCl]
_chemical_formula_sum '[H32 C8 S4 N4 Cl4]'
_cell_volume [560.5966]
_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
[
H H0 4 0.0650 0.5150 0.2860 1.0
H H1 4 0.1470 0.6650 0.2740 1.0
H H2 4 0.1660 0.5860 0.4240 1.0
H H3 4 0.2050 0.2170 0.1190 1.0
H H4 4 0.2890 0.5610 0.0580 1.0
H H5 4 0.3480 0.0970 0.8560 1.0
H H6 4 0.4250 0.5720 0.3320 1.0
H H7 4 0.4300 0.0720 0.6060 1.0
C C8 4 0.3193 0.0328 0.6210 1.0
C C9 4 0.3283 0.5011 0.2933 1.0
S S10 4 0.1485 0.1726 0.5361 1.0
N N11 4 0.1620 0.5719 0.3209 1.0
Cl Cl12 4 0.2203 0.5918 0.6884 1.0
]
|
[0.312,0.632,0.375,0.302,0.33,0.28,0.232,0.395,0.847,0.404,0.695,0.691,0.268,0.402,0.622,0.489,0.367,0.576,0.499,0.929,1.0,0.858,0.839,0.803,0.751,0.725,0.584,0.582,0.516,0.514,0.505,0.491,0.483,0.481,0.476,0.472,0.471,0.452,0.444,0.437]
|
COD
|
2230093
|
C15H15Hf
|
data_[Hf2H30C30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [7.9772]
_cell_length_b [7.9772]
_cell_length_c [10.2975]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [Hf(HC)15]
_chemical_formula_sum '[Hf2 H30 C30]'
_cell_volume [567.4968]
_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
[
Hf Hf0 2 0.3333 0.6667 0.2500 1.0
H H1 12 0.0842 0.5434 0.6283 1.0
H H2 12 0.1355 0.8008 0.0517 1.0
H H3 6 0.0143 0.7656 0.7500 1.0
C C4 12 0.0152 0.4331 0.6824 1.0
C C5 12 0.1052 0.7592 0.1393 1.0
C C6 6 0.1229 0.2944 0.2500 1.0
]
|
[0.191,0.505,0.171,0.394,0.544,0.434,0.536,0.478,0.394,0.464,0.483,0.981,0.314,0.322,0.683,0.41,0.715,0.609,0.536,0.86,1.0,0.471,0.456,0.43,0.332,0.313,0.278,0.257,0.247,0.246,0.238,0.222,0.221,0.211,0.203,0.198,0.179,0.172,0.169,0.163]
|
COD
|
1529331
|
F12H32N12O12W4
|
data_[H32W4N12O12F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
W 2.3600 1.3500 0.7667
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [9.1531]
_cell_length_b [9.1531]
_cell_length_c [9.1531]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [H8WN3(OF)3]
_chemical_formula_sum '[H32 W4 N12 O12 F12]'
_cell_volume [766.8398]
_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
[
H H0 32 0.1900 0.1900 0.1900 1.0
W W1 4 0.0000 0.0000 0.0000 1.0
N N2 8 0.2500 0.2500 0.2500 1.0
N N3 4 0.0000 0.0000 0.5000 1.0
F F4 96 0.0444 0.0444 0.1965 0.125
O O5 96 0.0444 0.0444 0.1965 0.125
]
|
[0.186,0.793,0.377,0.437,0.632,0.754,0.478,0.94,0.895,0.793,0.895,0.821,0.754,0.576,0.377,0.576,0.968,-100,-100,-100,1.0,0.923,0.888,0.867,0.642,0.606,0.602,0.598,0.597,0.541,0.498,0.493,0.479,0.453,0.377,0.356,0.328,-100,-100,-100]
|
COD
|
2227904
|
C4H16Cl2N2O10
|
data_[H32C8N4Cl4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.2588]
_cell_length_b [6.5089]
_cell_length_c [14.5430]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.5600]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H8C2NClO5]
_chemical_formula_sum '[H32 C8 N4 Cl4 O20]'
_cell_volume [629.8341]
_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
[
H H0 4 0.1857 0.5653 0.8324 1.0
H H1 4 0.1989 0.1821 0.9491 1.0
H H2 4 0.2303 0.6397 0.5272 1.0
H H3 4 0.2516 0.0117 0.8870 1.0
H H4 4 0.3600 0.6040 0.8207 1.0
H H5 4 0.3904 0.0149 0.0981 1.0
H H6 4 0.4580 0.2115 0.4088 1.0
H H7 4 0.4715 0.7234 0.9825 1.0
C C8 4 0.3021 0.0866 0.9499 1.0
C C9 4 0.3493 0.5607 0.5356 1.0
N N10 4 0.4867 0.2015 0.9608 1.0
Cl Cl11 4 0.2126 0.0999 0.6589 1.0
O O12 4 0.0802 0.2291 0.1281 1.0
O O13 4 0.1219 0.5579 0.1935 1.0
O O14 4 0.2528 0.0298 0.5762 1.0
O O15 4 0.3089 0.5745 0.8559 1.0
O O16 4 0.3984 0.1622 0.7374 1.0
]
|
[0.273,0.212,0.334,0.222,0.339,0.292,0.304,0.413,0.429,0.346,0.413,0.462,0.339,0.341,0.204,0.212,0.695,0.552,0.488,0.426,1.0,0.801,0.573,0.565,0.531,0.479,0.459,0.422,0.383,0.36,0.359,0.279,0.271,0.264,0.222,0.202,0.191,0.188,0.184,0.181]
|
COD
|
2017435
|
C10H6O5
|
data_[H24C40O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.9614]
_cell_length_b [18.2529]
_cell_length_c [7.5717]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.2795]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H6(C2O)5]
_chemical_formula_sum '[H24 C40 O20]'
_cell_volume [847.2780]
_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
[
H H0 4 0.0374 0.1351 0.7269 1.0
H H1 4 0.1461 0.2439 0.3274 1.0
H H2 4 0.1670 0.0254 0.9190 1.0
H H3 4 0.2949 0.6086 0.0516 1.0
H H4 4 0.3000 0.0786 0.5100 1.0
H H5 4 0.4737 0.2026 0.2486 1.0
C C6 4 0.0123 0.2458 0.7109 1.0
C C7 4 0.0432 0.0723 0.2605 1.0
C C8 4 0.0545 0.6743 0.8489 1.0
C C9 4 0.1205 0.6186 0.3988 1.0
C C10 4 0.1248 0.6979 0.4067 1.0
C C11 4 0.2536 0.6583 0.0178 1.0
C C12 4 0.3067 0.5958 0.5639 1.0
C C13 4 0.3198 0.7156 0.5771 1.0
C C14 4 0.3912 0.7131 0.1364 1.0
C C15 4 0.3996 0.5232 0.6501 1.0
O O16 4 0.0294 0.0051 0.2654 1.0
O O17 4 0.2047 0.1093 0.3990 1.0
O O18 4 0.3055 0.0352 0.0416 1.0
O O19 4 0.4305 0.6533 0.6741 1.0
O O20 4 0.4411 0.0174 0.6850 1.0
]
|
[0.661,0.267,0.398,0.169,0.578,0.579,0.556,0.45,0.623,0.975,0.719,0.711,0.411,0.415,0.632,0.954,0.193,0.514,0.63,0.61,1.0,0.646,0.448,0.342,0.34,0.216,0.205,0.178,0.171,0.154,0.153,0.144,0.138,0.132,0.132,0.127,0.126,0.126,0.123,0.122]
|
COD
|
2234591
|
B2Na3O6Sc
|
data_[Na6Sc2B4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sc 1.3600 1.6000 0.8850
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.0739]
_cell_length_b [8.9930]
_cell_length_c [7.0290]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.6000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na3Sc(BO3)2]
_chemical_formula_sum '[Na6 Sc2 B4 O12]'
_cell_volume [267.1431]
_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
[
Na Na0 4 0.2623 0.6677 0.7642 1.0
Na Na1 2 0.0000 0.0000 0.5000 1.0
Sc Sc2 2 0.5000 0.0000 0.0000 1.0
B B3 4 0.2264 0.1682 0.2386 1.0
O O4 4 0.0650 0.6064 0.3449 1.0
O O5 4 0.2676 0.1822 0.7912 1.0
O O6 4 0.4755 0.0840 0.2730 1.0
]
|
[0.408,0.586,0.445,0.747,0.407,0.461,0.489,0.529,0.667,0.461,0.716,0.851,0.819,0.219,0.791,0.589,0.826,0.696,0.939,0.616,1.0,0.887,0.818,0.765,0.677,0.673,0.668,0.659,0.643,0.592,0.583,0.551,0.535,0.426,0.423,0.408,0.377,0.345,0.318,0.315]
|
COD
|
2234471
|
C12H10Cl2HgN2O4
|
data_[Hg1H10C12N2Cl2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [3.8298]
_cell_length_b [6.5626]
_cell_length_c [14.5831]
_cell_angle_alpha [98.0010]
_cell_angle_beta [95.3150]
_cell_angle_gamma [92.9630]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [HgH10C12N2(ClO2)2]
_chemical_formula_sum '[Hg1 H10 C12 N2 Cl2 O4]'
_cell_volume [360.6190]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hg Hg0 1 0.5000 0.0000 0.5000 1.0
H H1 2 0.1115 0.8387 0.9792 1.0
H H2 2 0.2618 0.9966 0.2770 1.0
H H3 2 0.3439 0.6537 0.7662 1.0
H H4 2 0.3447 0.4693 0.6195 1.0
H H5 2 0.4528 0.4926 0.1038 1.0
C C6 2 0.1917 0.8656 0.0996 1.0
C C7 2 0.3308 0.7624 0.1775 1.0
C C8 2 0.3410 0.8644 0.2680 1.0
C C9 2 0.4254 0.5219 0.7592 1.0
C C10 2 0.4263 0.4099 0.6711 1.0
C C11 2 0.4531 0.5643 0.1635 1.0
N N12 2 0.4590 0.7817 0.3425 1.0
Cl Cl13 2 0.0743 0.2272 0.4379 1.0
O O14 2 0.0639 0.0378 0.1165 1.0
O O15 2 0.2082 0.7727 0.0170 1.0
]
|
[0.399,0.43,0.157,0.326,0.274,0.545,0.152,0.39,0.552,0.335,0.472,0.393,0.26,0.395,0.521,0.543,0.583,0.409,0.52,0.595,1.0,0.876,0.838,0.834,0.825,0.812,0.798,0.776,0.766,0.762,0.734,0.723,0.717,0.699,0.679,0.673,0.655,0.639,0.631,0.619]
|
COD
|
2226801
|
C10H12MnN6O2Se2
|
data_[Mn2H24C20Se4N12O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Se 2.5500 1.1500 1.0133
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.2402]
_cell_length_b [9.6012]
_cell_length_c [10.9752]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.0592]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [MnH12C10Se2(N3O)2]
_chemical_formula_sum '[Mn2 H24 C20 Se4 N12 O4]'
_cell_volume [842.7356]
_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
[
Mn Mn0 2 0.0000 0.0000 0.5000 1.0
H H1 4 0.0076 0.7208 0.3456 1.0
H H2 4 0.1314 0.0270 0.7866 1.0
H H3 4 0.2390 0.0939 0.7608 1.0
H H4 4 0.2655 0.7060 0.2511 1.0
H H5 4 0.2991 0.0729 0.0938 1.0
H H6 4 0.3766 0.5705 0.7894 1.0
C C7 4 0.0856 0.6901 0.4381 1.0
C C8 4 0.2333 0.7336 0.6731 1.0
C C9 4 0.2540 0.5183 0.5807 1.0
C C10 4 0.2910 0.1456 0.4461 1.0
C C11 4 0.3008 0.6023 0.6969 1.0
Se Se12 4 0.4481 0.2270 0.4193 1.0
N N13 4 0.1230 0.7201 0.0432 1.0
N N14 4 0.1467 0.5623 0.4503 1.0
N N15 4 0.1892 0.0936 0.4620 1.0
O O16 4 0.1475 0.0510 0.7207 1.0
]
|
[0.6,0.385,0.479,0.669,0.599,0.309,0.435,0.323,0.238,0.638,0.412,0.274,0.412,0.331,0.488,0.792,0.399,0.268,0.379,0.515,1.0,0.844,0.701,0.696,0.674,0.657,0.632,0.613,0.506,0.503,0.461,0.458,0.457,0.436,0.436,0.415,0.415,0.413,0.411,0.404]
|
COD
|
2224625
|
C7H4Cl2O
|
data_[H16C28Cl8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [13.1000]
_cell_length_b [3.7720]
_cell_length_c [15.6396]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.2352]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H4C7Cl2O]
_chemical_formula_sum '[H16 C28 Cl8 O4]'
_cell_volume [693.1924]
_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
[
H H0 4 0.0763 0.1310 0.7449 1.0
H H1 4 0.0816 0.2070 0.0239 1.0
H H2 4 0.2237 0.1500 0.4813 1.0
H H3 4 0.4131 0.7400 0.7450 1.0
C C4 4 0.0705 0.2245 0.6867 1.0
C C5 4 0.1501 0.1866 0.5689 1.0
C C6 4 0.1620 0.1166 0.6607 1.0
C C7 4 0.2347 0.0964 0.5424 1.0
C C8 4 0.2616 0.5484 0.2256 1.0
C C9 4 0.3333 0.5634 0.1099 1.0
C C10 4 0.3484 0.6385 0.2016 1.0
Cl Cl11 4 0.2821 0.6513 0.3402 1.0
Cl Cl12 4 0.4411 0.6779 0.0793 1.0
O O13 4 0.0103 0.5941 0.3647 1.0
]
|
[0.937,0.325,0.369,0.445,0.891,0.282,0.953,0.853,0.338,0.621,0.556,0.718,0.325,0.893,0.544,0.338,0.703,0.275,0.614,0.203,1.0,0.913,0.889,0.805,0.592,0.523,0.457,0.406,0.386,0.375,0.367,0.359,0.314,0.308,0.284,0.276,0.271,0.232,0.222,0.22]
|
COD
|
2021131
|
C4H12I3N2Na
|
data_[Na4H48C16I12N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.8420]
_cell_length_b [9.3090]
_cell_length_c [12.5380]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.4500]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [NaH12C4I3N2]
_chemical_formula_sum '[Na4 H48 C16 I12 N8]'
_cell_volume [1146.6394]
_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
[
Na Na0 4 0.0000 0.0394 0.2500 1.0
H H1 8 0.0150 0.3082 0.8825 1.0
H H2 8 0.0173 0.4690 0.6468 1.0
H H3 8 0.0962 0.3325 0.4589 1.0
H H4 8 0.1504 0.3858 0.0220 1.0
H H5 8 0.1967 0.3737 0.5564 1.0
H H6 8 0.1967 0.4475 0.9252 1.0
C C7 8 0.0033 0.4034 0.9121 1.0
C C8 8 0.1137 0.4015 0.5161 1.0
I I9 8 0.2279 0.3003 0.2307 1.0
I I10 4 0.0000 0.0000 0.0000 1.0
N N11 8 0.1294 0.4477 0.9695 1.0
]
|
[0.722,0.605,0.891,0.656,0.953,0.56,0.96,0.953,0.806,0.553,0.987,0.56,0.899,0.603,0.636,0.809,0.553,0.932,0.462,0.437,1.0,0.916,0.915,0.879,0.763,0.749,0.74,0.695,0.671,0.666,0.622,0.603,0.595,0.587,0.585,0.532,0.528,0.519,0.49,0.486]
|
COD
|
2016395
|
Ga2K3O12P3
|
data_[K12Ga8P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ga 1.8100 1.3000 0.7600
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [8.6711]
_cell_length_b [17.0109]
_cell_length_c [8.3886]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [K3Ga2(PO4)3]
_chemical_formula_sum '[K12 Ga8 P12 O48]'
_cell_volume [1237.3410]
_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
[
K K0 4 0.0098 0.9001 0.1231 1.0
K K1 4 0.0473 0.1466 0.0951 1.0
K K2 4 0.1809 0.5104 0.3947 1.0
Ga Ga3 4 0.1328 0.6683 0.9401 1.0
Ga Ga4 4 0.1530 0.3414 0.9284 1.0
P P5 4 0.1519 0.7152 0.2880 1.0
P P6 4 0.2020 0.3131 0.2967 1.0
P P7 4 0.2381 0.0033 0.3666 1.0
O O8 4 0.0312 0.7091 0.4225 1.0
O O9 4 0.0339 0.3404 0.3104 1.0
O O10 4 0.0625 0.7052 0.1300 1.0
O O11 4 0.0945 0.9651 0.4277 1.0
O O12 4 0.1208 0.4443 0.8917 1.0
O O13 4 0.1859 0.8666 0.8761 1.0
O O14 4 0.2085 0.8010 0.2861 1.0
O O15 4 0.2096 0.2266 0.3591 1.0
O O16 4 0.2189 0.5732 0.9791 1.0
O O17 4 0.2191 0.1573 0.8087 1.0
O O18 4 0.2326 0.0301 0.1966 1.0
O O19 4 0.2353 0.3088 0.1167 1.0
]
|
[0.716,0.115,0.263,0.263,0.727,0.35,0.727,0.528,0.528,0.232,0.715,0.715,0.242,0.599,0.494,0.494,0.374,0.405,0.594,0.405,1.0,0.799,0.537,0.518,0.497,0.467,0.46,0.432,0.424,0.396,0.373,0.367,0.356,0.34,0.335,0.332,0.314,0.31,0.302,0.301]
|
COD
|
1563424
|
C10H8Cu5I5N2S2
|
data_[Cu40H64C80S16I40N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [19.0120]
_cell_length_b [19.0120]
_cell_length_c [11.7253]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [Cu5H8C10S2I5N2]
_chemical_formula_sum '[Cu40 H64 C80 S16 I40 N16]'
_cell_volume [4238.1817]
_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
[
Cu Cu0 16 0.0507 0.3712 0.2523 1.0
Cu Cu1 16 0.0867 0.1571 0.1964 0.14
Cu Cu2 16 0.1008 0.1852 0.2344 0.86
Cu Cu3 8 0.0000 0.0000 0.2305 1.0
H H4 16 0.0056 0.2712 0.4108 1.0
H H5 16 0.0359 0.3158 0.7115 1.0
H H6 16 0.0996 0.3422 0.9885 1.0
H H7 16 0.1903 0.3033 0.8660 1.0
C C8 16 0.0369 0.2193 0.7914 1.0
C C9 16 0.0616 0.2701 0.7189 1.0
C C10 16 0.0706 0.1545 0.7987 1.0
C C11 16 0.1311 0.1449 0.7339 1.0
C C12 16 0.1538 0.1978 0.6638 1.0
S S13 16 0.0392 0.0888 0.8889 1.0
I I14 16 0.0513 0.0959 0.3701 1.0
I I15 16 0.1593 0.3017 0.3373 1.0
I I16 8 0.0000 0.2500 0.1250 1.0
N N17 16 0.1200 0.2588 0.6579 1.0
]
|
[0.591,0.682,0.287,0.795,0.423,0.904,0.56,0.606,0.468,0.365,0.434,0.598,0.623,0.746,0.541,0.937,0.712,0.633,0.436,0.894,1.0,0.955,0.844,0.715,0.565,0.546,0.534,0.531,0.519,0.501,0.482,0.471,0.462,0.427,0.419,0.397,0.395,0.394,0.393,0.39]
|
COD
|
2200474
|
C8H5BrO3
|
data_[H20C32Br4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.5206]
_cell_length_b [3.9367]
_cell_length_c [26.0773]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.7992]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H5C8BrO3]
_chemical_formula_sum '[H20 C32 Br4 O12]'
_cell_volume [760.7882]
_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
[
H H0 4 0.0130 0.5680 0.8080 1.0
H H1 4 0.0660 0.6640 0.3880 1.0
H H2 4 0.2570 0.6510 0.6660 1.0
H H3 4 0.3990 0.7180 0.7720 1.0
H H4 4 0.4590 0.6580 0.0560 1.0
C C5 4 0.1284 0.6393 0.8003 1.0
C C6 4 0.1823 0.5769 0.3857 1.0
C C7 4 0.2437 0.6650 0.3402 1.0
C C8 4 0.2905 0.1103 0.9232 1.0
C C9 4 0.2946 0.7418 0.6366 1.0
C C10 4 0.4182 0.5690 0.3331 1.0
C C11 4 0.4607 0.2136 0.9163 1.0
C C12 4 0.4744 0.6263 0.6287 1.0
Br Br13 4 0.2069 0.2381 0.9846 1.0
O O14 4 0.1732 0.5562 0.7592 1.0
O O15 4 0.2045 0.5559 0.1076 1.0
O O16 4 0.4856 0.6580 0.2908 1.0
]
|
[0.313,0.567,0.81,0.575,0.353,0.815,0.518,0.512,0.289,0.633,0.607,0.371,0.331,0.214,0.656,0.308,0.537,0.313,0.353,0.94,1.0,0.777,0.751,0.722,0.694,0.595,0.529,0.526,0.518,0.506,0.495,0.458,0.456,0.454,0.428,0.428,0.405,0.404,0.386,0.377]
|
COD
|
2218416
|
C8H8ClNO
|
data_[H32C32N4Cl4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [5.0623]
_cell_length_b [18.3610]
_cell_length_c [9.1150]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.1300]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [H8C8NClO]
_chemical_formula_sum '[H32 C32 N4 Cl4 O4]'
_cell_volume [828.3133]
_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
[
H H0 4 0.1068 0.4538 0.7183 1.0
H H1 4 0.1222 0.0220 0.6094 1.0
H H2 4 0.1488 0.2215 0.7237 1.0
H H3 4 0.2513 0.5160 0.9428 1.0
H H4 4 0.2565 0.7897 0.7149 1.0
H H5 4 0.3614 0.3598 0.6609 1.0
H H6 4 0.3880 0.1155 0.5536 1.0
H H7 4 0.4390 0.6671 0.7672 1.0
C C8 4 0.0727 0.0458 0.5177 1.0
C C9 4 0.0871 0.1998 0.8076 1.0
C C10 4 0.1481 0.1403 0.3507 1.0
C C11 4 0.2302 0.1025 0.4862 1.0
C C12 4 0.2640 0.4399 0.7850 1.0
C C13 4 0.3490 0.4762 0.9197 1.0
C C14 4 0.4153 0.3835 0.7525 1.0
C C15 4 0.4849 0.7595 0.8961 1.0
N N16 4 0.2939 0.1992 0.3086 1.0
Cl Cl17 4 0.3492 0.1500 0.9151 1.0
O O18 4 0.0653 0.2685 0.0314 1.0
]
|
[0.511,0.447,0.215,0.389,0.459,0.356,0.395,0.463,0.886,0.565,0.715,0.632,0.774,0.524,0.704,0.951,0.704,0.524,0.418,0.828,1.0,0.997,0.95,0.828,0.826,0.587,0.226,0.188,0.184,0.178,0.145,0.145,0.143,0.142,0.14,0.138,0.137,0.136,0.134,0.134]
|
COD
|
2227013
|
C2H10MgN8O4
|
data_[Mg2H20C4N16O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.7570]
_cell_length_b [11.6380]
_cell_length_c [6.9630]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.7850]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [MgH10C2(N2O)4]
_chemical_formula_sum '[Mg2 H20 C4 N16 O8]'
_cell_volume [459.7340]
_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
[
Mg Mg0 2 0.5000 0.0000 0.5000 1.0
H H1 4 0.1360 0.0830 0.6500 1.0
H H2 4 0.1810 0.0940 0.2070 1.0
H H3 4 0.2560 0.5042 0.2600 1.0
H H4 4 0.2710 0.5055 0.6590 1.0
H H5 4 0.4070 0.2058 0.9425 1.0
C C6 4 0.4317 0.7217 0.5099 1.0
N N7 4 0.0672 0.7007 0.4062 1.0
N N8 4 0.1137 0.6897 0.9122 1.0
N N9 4 0.2669 0.6413 0.4678 1.0
N N10 4 0.3446 0.6737 0.9777 1.0
O O11 4 0.2683 0.0454 0.6801 1.0
O O12 4 0.2742 0.0420 0.2494 1.0
]
|
[0.267,0.385,0.819,0.336,0.391,0.452,0.502,0.244,0.222,0.785,0.593,0.855,0.532,0.669,0.564,0.497,0.243,0.963,0.341,0.403,1.0,0.883,0.742,0.626,0.526,0.408,0.396,0.396,0.383,0.382,0.267,0.238,0.23,0.227,0.214,0.213,0.211,0.205,0.202,0.202]
|
COD
|
2233786
|
C6H12Nd2O18
|
data_[Nd2H12C6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.0360]
_cell_length_b [7.6030]
_cell_length_c [8.9060]
_cell_angle_alpha [98.3860]
_cell_angle_beta [99.7420]
_cell_angle_gamma [96.8020]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NdH6(CO3)3]
_chemical_formula_sum '[Nd2 H12 C6 O18]'
_cell_volume [394.1947]
_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
[
Nd Nd0 2 0.4908 0.1927 0.2045 1.0
H H1 2 0.0520 0.8460 0.6180 1.0
H H2 2 0.0650 0.3800 0.7230 1.0
H H3 2 0.1050 0.5500 0.2260 1.0
H H4 2 0.1450 0.7650 0.5090 1.0
H H5 2 0.3200 0.8290 0.2780 1.0
H H6 2 0.4610 0.1440 0.6580 1.0
C C7 2 0.0540 0.9720 0.9295 1.0
C C8 2 0.3797 0.5159 0.0114 1.0
C C9 2 0.4211 0.4339 0.5314 1.0
O O10 2 0.0780 0.6307 0.2901 1.0
O O11 2 0.0788 0.1012 0.1915 1.0
O O12 2 0.1774 0.8272 0.5951 1.0
O O13 2 0.2687 0.0032 0.9482 1.0
O O14 2 0.2812 0.4112 0.0845 1.0
O O15 2 0.3007 0.6414 0.9553 1.0
O O16 2 0.3574 0.4917 0.6531 1.0
O O17 2 0.3704 0.2756 0.4568 1.0
O O18 2 0.4383 0.9017 0.2923 1.0
]
|
[0.377,0.362,0.167,0.494,0.475,0.371,0.159,0.283,0.446,0.365,0.467,0.474,0.507,0.497,0.468,0.456,0.507,0.572,0.544,0.494,1.0,0.781,0.771,0.76,0.746,0.64,0.635,0.611,0.56,0.548,0.546,0.544,0.538,0.529,0.518,0.515,0.497,0.496,0.478,0.476]
|
COD
|
2215247
|
C4H14Cl5O2Sb
|
data_[Sb4H56C16Cl20O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.5731]
_cell_length_b [11.8580]
_cell_length_c [14.8990]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [SbH14C4Cl5O2]
_chemical_formula_sum '[Sb4 H56 C16 Cl20 O8]'
_cell_volume [1514.6297]
_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
[
Sb Sb0 4 0.1969 0.2500 0.3976 1.0
H H1 8 0.0614 0.0911 0.6858 1.0
H H2 8 0.0779 0.5031 0.0947 1.0
H H3 8 0.1068 0.0872 0.1712 1.0
H H4 8 0.1346 0.1200 0.0694 1.0
H H5 8 0.1520 -0.0000 0.5590 1.0
H H6 8 0.2026 0.0463 0.7444 1.0
H H7 8 0.2328 0.1349 0.6667 1.0
C C8 8 0.1423 0.0599 0.1134 1.0
C C9 8 0.1709 0.0704 0.6849 1.0
Cl Cl10 8 0.1896 0.0301 0.4060 1.0
Cl Cl11 4 0.0087 0.7500 0.4924 1.0
Cl Cl12 4 0.0650 0.7500 0.7240 1.0
Cl Cl13 4 0.1063 0.7500 0.0194 1.0
O O14 8 0.1949 0.5231 0.6205 1.0
]
|
[0.353,0.305,0.479,0.487,0.647,0.597,0.476,0.51,0.692,0.644,0.601,0.493,0.23,0.317,0.156,0.527,0.469,0.29,0.699,0.696,1.0,0.794,0.739,0.72,0.707,0.704,0.678,0.669,0.612,0.584,0.573,0.528,0.501,0.484,0.453,0.446,0.443,0.414,0.411,0.404]
|
COD
|
4313234
|
C2Cs2O4
|
data_[Cs8C8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.6215]
_cell_length_b [11.0038]
_cell_length_c [8.6125]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.1388]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CsCO2]
_chemical_formula_sum '[Cs8 C8 O16]'
_cell_volume [622.6544]
_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
[
Cs Cs0 4 0.2294 0.5886 0.3316 1.0
Cs Cs1 4 0.2840 0.2052 0.4827 1.0
C C2 4 0.1666 0.6115 0.8348 1.0
C C3 4 0.3095 0.5560 0.7223 1.0
O O4 4 0.0006 0.1541 0.7330 1.0
O O5 4 0.2221 0.6108 0.9820 1.0
O O6 4 0.2761 0.0511 0.1691 1.0
O O7 4 0.4534 0.6256 0.6925 1.0
]
|
[-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100]
|
COD
|
2237770
|
C5H4N2O2
|
data_[H8C10N4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.0080]
_cell_length_b [6.3519]
_cell_length_c [7.4834]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.2000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [H4C5(NO)2]
_chemical_formula_sum '[H8 C10 N4 O4]'
_cell_volume [264.4130]
_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
[
H H0 2 0.0330 0.7500 0.8740 1.0
H H1 2 0.2401 0.2500 0.9240 1.0
H H2 2 0.4427 0.7500 0.1976 1.0
H H3 2 0.4860 0.2500 0.4747 1.0
C C4 2 0.0847 0.2500 0.8311 1.0
C C5 2 0.1602 0.7500 0.4829 1.0
C C6 2 0.1964 0.7500 0.6937 1.0
C C7 2 0.3132 0.7500 0.2369 1.0
C C8 2 0.3584 0.7500 0.4328 1.0
N N9 2 0.0647 0.2500 0.6476 1.0
N N10 2 0.0928 0.7500 0.1039 1.0
O O11 2 0.0036 0.2500 0.2735 1.0
O O12 2 0.3951 0.7500 0.8165 1.0
]
|
[0.312,0.236,0.177,0.645,0.431,0.285,0.462,0.546,0.4,0.36,0.984,0.854,0.315,0.397,0.934,0.882,0.639,0.509,0.93,0.427,1.0,0.242,0.172,0.158,0.136,0.131,0.125,0.11,0.088,0.082,0.081,0.071,0.069,0.069,0.067,0.06,0.06,0.054,0.052,0.049]
|
COD
|
2018525
|
C6H8AuCl5N4
|
data_[H32Au4C24N16Cl20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Au 2.5400 1.3500 1.0700
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.5768]
_cell_length_b [16.0166]
_cell_length_c [7.1617]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.5330]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H8AuC6N4Cl5]
_chemical_formula_sum '[H32 Au4 C24 N16 Cl20]'
_cell_volume [1350.9853]
_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
[
H H0 8 0.0621 0.1485 0.0340 1.0
H H1 8 0.1210 0.0468 0.2841 1.0
H H2 8 0.1449 0.2805 0.1591 1.0
H H3 8 0.2388 0.1083 0.5922 1.0
Au Au4 4 0.0000 0.4306 0.7500 1.0
C C5 8 0.1536 0.2300 0.2300 1.0
C C6 8 0.2059 0.1352 0.4685 1.0
C C7 8 0.2174 0.2184 0.4299 1.0
N N8 8 0.1069 0.1571 0.1562 1.0
N N9 8 0.1397 0.0993 0.2989 1.0
Cl Cl10 8 0.1864 0.4294 0.9557 1.0
Cl Cl11 4 0.0000 0.0659 0.7500 1.0
Cl Cl12 4 0.0000 0.2876 0.7500 1.0
Cl Cl13 4 0.0000 0.4264 0.2500 1.0
]
|
[0.648,0.41,0.208,0.709,0.921,0.968,0.64,0.435,0.608,0.709,0.545,0.34,0.421,0.9,0.295,0.837,0.419,0.823,0.947,0.591,1.0,0.992,0.788,0.787,0.781,0.778,0.724,0.72,0.662,0.658,0.643,0.64,0.615,0.614,0.602,0.596,0.556,0.52,0.509,0.494]
|
COD
|
2208744
|
F7K2Ta
|
data_[K8Ta4F28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ta 1.5000 1.4500 0.8200
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.8155]
_cell_length_b [5.8212]
_cell_length_c [12.0041]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [K2TaF7]
_chemical_formula_sum '[K8 Ta4 F28]'
_cell_volume [685.8901]
_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
[
K K0 4 0.0516 0.7500 0.3284 1.0
K K1 4 0.1389 0.7500 0.9414 1.0
Ta Ta2 4 0.2497 0.2500 0.1317 1.0
F F3 8 0.0992 0.0280 0.1227 1.0
F F4 8 0.1560 0.5320 0.5459 1.0
F F5 8 0.2060 0.5250 0.7450 1.0
F F6 4 0.1850 0.2500 0.9780 1.0
]
|
[0.588,0.236,0.201,0.341,0.534,0.366,0.575,0.331,0.548,0.525,0.389,0.63,0.317,0.833,0.745,0.556,0.129,0.784,0.858,0.801,1.0,0.927,0.814,0.805,0.733,0.73,0.686,0.663,0.628,0.617,0.609,0.568,0.553,0.535,0.525,0.487,0.477,0.462,0.448,0.442]
|
COD
|
2212398
|
Cl3CsH4MnO2
|
data_[Cs4Mn4H16Cl12O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Mn 1.5500 1.4000 0.6483
H 2.2000 0.2500 0.0000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pcca]
_cell_length_a [9.0307]
_cell_length_b [7.2636]
_cell_length_c [11.4312]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [54]
_chemical_formula_structural [CsMnH4Cl3O2]
_chemical_formula_sum '[Cs4 Mn4 H16 Cl12 O8]'
_cell_volume [749.8341]
_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
[
Cs Cs0 4 0.2500 0.0000 0.1459 1.0
Mn Mn1 4 0.0000 0.4669 0.2500 1.0
H H2 8 0.0313 0.2971 0.9375 1.0
H H3 8 0.1614 0.2867 0.8725 1.0
Cl Cl4 8 0.0891 0.2220 0.3902 1.0
Cl Cl5 4 0.2500 0.5000 0.1500 1.0
O O6 8 0.0707 0.3181 0.8712 1.0
]
|
[0.449,0.311,0.605,0.443,0.347,0.501,0.294,0.351,0.971,0.558,0.604,0.446,0.218,0.365,0.688,0.646,0.777,0.878,0.219,0.725,1.0,0.653,0.609,0.546,0.532,0.51,0.418,0.373,0.351,0.339,0.28,0.271,0.267,0.246,0.242,0.239,0.232,0.222,0.214,0.212]
|
COD
|
2012595
|
C18H16N4O
|
data_[H64C72N16O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [6.7740]
_cell_length_b [15.8750]
_cell_length_c [13.4770]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [H16C18N4O]
_chemical_formula_sum '[H64 C72 N16 O4]'
_cell_volume [1449.2795]
_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
[
H H0 16 0.1935 0.0406 0.9046 1.0
H H1 16 0.1959 0.0460 0.4297 1.0
H H2 8 0.0000 0.1100 0.6934 1.0
H H3 8 0.0000 0.1758 0.3598 1.0
H H4 8 0.0000 0.1794 0.8486 1.0
H H5 8 0.0000 0.1822 0.5462 1.0
C C6 16 0.1861 0.0115 0.0552 1.0
C C7 8 0.0000 0.0607 0.0833 1.0
C C8 8 0.0000 0.1561 0.2066 1.0
C C9 8 0.0000 0.1699 0.6945 1.0
C C10 8 0.0000 0.1972 0.1101 1.0
C C11 8 0.0000 0.2031 0.2971 1.0
C C12 8 0.0000 0.2117 0.6075 1.0
C C13 8 0.0000 0.2122 0.7897 1.0
N N14 8 0.0000 0.0743 0.1928 1.0
N N15 8 0.0000 0.1436 0.0373 1.0
O O16 8 0.0000 0.0203 0.2498 0.5
]
|
[0.351,0.279,0.791,0.289,0.661,0.259,0.605,0.513,0.856,0.508,0.572,0.693,0.446,0.488,0.825,0.904,0.559,0.72,0.738,0.449,1.0,0.624,0.588,0.499,0.385,0.329,0.255,0.223,0.21,0.202,0.19,0.182,0.157,0.146,0.144,0.143,0.142,0.134,0.132,0.118]
|
COD
|
2104031
|
NaO6Si2Ti
|
data_[Na4Ti4Si8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ti 1.5400 1.4000 0.8517
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.7020]
_cell_length_b [8.8798]
_cell_length_c [5.3045]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.8300]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [NaTi(SiO3)2]
_chemical_formula_sum '[Na4 Ti4 Si8 O24]'
_cell_volume [437.4184]
_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
[
Na Na0 4 0.0000 0.3016 0.2500 1.0
Ti Ti1 4 0.0000 0.0980 0.7500 1.0
Si Si2 8 0.2080 0.4109 0.7593 1.0
O O3 8 0.1169 0.0793 0.1456 1.0
O O4 8 0.1391 0.2471 0.6961 1.0
O O5 8 0.1480 0.4920 0.9847 1.0
]
|
[0.309,0.799,0.638,0.948,0.758,0.446,0.59,0.829,0.917,0.802,0.342,0.977,0.588,0.451,0.707,0.865,0.578,0.789,0.651,0.946,1.0,0.58,0.523,0.488,0.462,0.461,0.407,0.384,0.317,0.315,0.302,0.27,0.24,0.223,0.218,0.217,0.217,0.186,0.185,0.184]
|
COD
|
1560889
|
GdO14P5
|
data_[Gd4P20O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.7500]
_cell_length_b [8.9240]
_cell_length_c [12.9790]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [GdP5O14]
_chemical_formula_sum '[Gd4 P20 O56]'
_cell_volume [1013.4652]
_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
[
Gd Gd0 4 0.2229 0.1901 0.5009 1.0
P P1 4 0.0053 0.5037 0.2022 1.0
P P2 4 0.1851 0.7450 0.0001 1.0
P P3 4 0.2574 0.5475 0.6651 1.0
P P4 4 0.2695 0.5505 0.3356 1.0
P P5 4 0.4955 0.0023 0.3276 1.0
O O6 4 0.0307 0.6875 0.4966 1.0
O O7 4 0.0851 0.1179 0.3517 1.0
O O8 4 0.0887 0.1161 0.6487 1.0
O O9 4 0.0967 0.5770 0.7123 1.0
O O10 4 0.1222 0.5945 0.2741 1.0
O O11 4 0.2087 0.5814 0.9993 1.0
O O12 4 0.2688 0.0956 0.8850 1.0
O O13 4 0.2771 0.0951 0.1116 1.0
O O14 4 0.2801 0.6901 0.5972 1.0
O O15 4 0.2924 0.6866 0.4094 1.0
O O16 4 0.3728 0.5816 0.7537 1.0
O O17 4 0.4018 0.5825 0.2587 1.0
O O18 4 0.4182 0.1166 0.6203 1.0
O O19 4 0.4201 0.1221 0.3859 1.0
]
|
[0.341,0.341,0.568,0.522,0.667,0.464,0.667,0.668,0.476,0.91,0.702,0.63,0.676,0.888,0.651,0.888,0.52,0.668,0.665,0.317,1.0,0.878,0.835,0.832,0.745,0.697,0.664,0.644,0.548,0.532,0.526,0.515,0.508,0.492,0.48,0.468,0.446,0.437,0.407,0.404]
|
COD
|
2012014
|
C12H10O8
|
data_[H20C24O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.3870]
_cell_length_b [6.0600]
_cell_length_c [12.4238]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.1221]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H5(C3O2)2]
_chemical_formula_sum '[H20 C24 O16]'
_cell_volume [525.4673]
_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
[
H H0 4 0.0377 0.7384 0.3701 1.0
H H1 4 0.2041 0.0566 0.7657 1.0
H H2 4 0.2493 0.5663 0.5305 1.0
H H3 4 0.2858 0.5412 0.7329 1.0
H H4 4 0.4848 0.2344 0.1394 1.0
C C5 4 0.0221 0.6554 0.9226 1.0
C C6 4 0.1029 0.5200 0.1156 1.0
C C7 4 0.1247 0.6752 0.0379 1.0
C C8 4 0.3786 0.1877 0.4668 1.0
C C9 4 0.3926 0.0161 0.3823 1.0
C C10 4 0.4919 0.1594 0.5847 1.0
O O11 4 0.2074 0.5565 0.2273 1.0
O O12 4 0.2548 0.6589 0.5818 1.0
O O13 4 0.2711 0.1530 0.9316 1.0
O O14 4 0.2813 0.0630 0.2766 1.0
]
|
[0.357,0.376,0.515,0.327,0.704,0.428,0.762,0.364,0.658,0.412,0.434,0.746,0.412,0.621,0.476,0.463,0.758,0.766,0.457,0.18,1.0,0.957,0.794,0.778,0.719,0.683,0.647,0.551,0.478,0.457,0.413,0.373,0.354,0.338,0.294,0.283,0.276,0.273,0.256,0.242]
|
COD
|
2021661
|
Eu5K3O24P6
|
data_[K12Eu20P24O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Eu 1.2000 1.8500 1.1985
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [17.4950]
_cell_length_b [6.9483]
_cell_length_c [18.1452]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.4470]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [K3Eu5(PO4)6]
_chemical_formula_sum '[K12 Eu20 P24 O96]'
_cell_volume [2007.9830]
_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
[
K K0 8 0.0766 0.9029 0.0747 1.0
K K1 4 0.0000 0.1711 0.7500 1.0
Eu Eu2 8 0.1440 0.4139 0.9811 1.0
Eu Eu3 8 0.2201 0.1252 0.2923 1.0
Eu Eu4 4 0.0000 0.3645 0.2500 1.0
P P5 8 0.0731 0.4036 0.1171 1.0
P P6 8 0.1358 0.0848 0.4133 1.0
P P7 8 0.2079 0.3810 0.8418 1.0
O O8 8 0.0048 0.4771 0.6291 1.0
O O9 8 0.0475 0.3043 0.0357 1.0
O O10 8 0.0928 0.1276 0.3200 1.0
O O11 8 0.0975 0.1012 0.9269 1.0
O O12 8 0.0997 0.2527 0.1859 1.0
O O13 8 0.1207 0.4520 0.8297 1.0
O O14 8 0.1227 0.2509 0.4603 1.0
O O15 8 0.1462 0.4639 0.6234 1.0
O O16 8 0.1999 0.2141 0.7837 1.0
O O17 8 0.2286 0.0676 0.4260 1.0
O O18 8 0.2446 0.0404 0.6820 1.0
O O19 8 0.2462 0.1711 0.0693 1.0
]
|
[0.634,0.307,0.937,0.478,0.523,0.612,0.696,0.46,0.634,0.692,0.464,0.386,0.657,0.756,0.886,0.698,0.941,0.468,0.537,0.711,1.0,0.987,0.534,0.502,0.482,0.466,0.434,0.405,0.323,0.318,0.284,0.283,0.276,0.275,0.256,0.241,0.215,0.211,0.21,0.201]
|
COD
|
2216977
|
C4H8N2OS
|
data_[H32C16S4N8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.0790]
_cell_length_b [14.3420]
_cell_length_c [9.5397]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.5407]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H8C4SN2O]
_chemical_formula_sum '[H32 C16 S4 N8 O4]'
_cell_volume [658.8333]
_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
[
H H0 4 0.0891 0.2009 0.7261 1.0
H H1 4 0.1485 0.6151 0.1072 1.0
H H2 4 0.2596 0.1488 0.1788 1.0
H H3 4 0.3331 0.5422 0.0779 1.0
H H4 4 0.3445 0.1010 0.9660 1.0
H H5 4 0.3907 0.5870 0.3958 1.0
H H6 4 0.4082 0.6718 0.5022 1.0
H H7 4 0.4933 0.7193 0.2892 1.0
C C8 4 0.1446 0.6129 0.9084 1.0
C C9 4 0.1648 0.2365 0.5494 1.0
C C10 4 0.3596 0.1898 0.1325 1.0
C C11 4 0.4876 0.1323 0.0422 1.0
S S12 4 0.2613 0.5636 0.7812 1.0
N N13 4 0.0427 0.1855 0.6343 1.0
N N14 4 0.2170 0.5871 0.0470 1.0
O O15 4 0.1186 0.2210 0.4181 1.0
]
|
[0.353,0.247,0.328,0.424,0.577,0.467,0.648,0.175,0.683,0.448,0.258,0.427,0.301,0.661,0.373,0.402,0.284,0.128,0.622,0.817,1.0,0.627,0.342,0.267,0.253,0.244,0.206,0.202,0.185,0.177,0.167,0.16,0.16,0.157,0.15,0.139,0.132,0.127,0.126,0.125]
|
COD
|
2300629
|
C2H10N2O4Se
|
data_[H40C8Se4N8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Se 2.5500 1.1500 1.0133
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_32_12]
_cell_length_a [6.1352]
_cell_length_b [6.1352]
_cell_length_c [18.1726]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [96]
_chemical_formula_structural [H10C2Se(NO2)2]
_chemical_formula_sum '[H40 C8 Se4 N8 O16]'
_cell_volume [684.0290]
_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
[
H H0 8 0.0146 0.2432 0.3850 1.0
H H1 8 0.0181 0.9014 0.9473 1.0
H H2 8 0.0685 0.6708 0.9540 1.0
H H3 8 0.0768 0.7878 0.1952 1.0
H H4 8 0.1539 0.6768 0.3165 1.0
C C5 8 0.2244 0.7477 0.2087 1.0
Se Se6 4 0.2409 0.7591 0.7500 1.0
N N7 8 0.0212 0.2323 0.4338 1.0
O O8 8 0.0105 0.2729 0.2794 1.0
O O9 8 0.0895 0.2141 0.9322 1.0
]
|
[0.252,0.217,0.323,0.67,0.392,0.532,0.532,0.654,0.711,0.625,0.625,0.418,0.804,0.229,0.515,0.169,0.637,0.642,0.798,0.521,1.0,0.854,0.834,0.692,0.532,0.426,0.416,0.415,0.37,0.36,0.358,0.336,0.318,0.302,0.288,0.275,0.265,0.262,0.256,0.249]
|
COD
|
2222587
|
C14H10CdN12S2
|
data_[Cd4H40C56S8N48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [25.8180]
_cell_length_b [7.4077]
_cell_length_c [11.0276]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.8430]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CdH10C14(SN6)2]
_chemical_formula_sum '[Cd4 H40 C56 S8 N48]'
_cell_volume [1929.0569]
_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
[
Cd Cd0 4 0.0000 0.3997 0.2500 1.0
H H1 8 0.0364 0.1560 0.0162 1.0
H H2 8 0.1192 0.1543 0.3973 1.0
H H3 8 0.1586 0.3629 0.0226 1.0
H H4 8 0.2026 0.1177 0.6563 1.0
H H5 8 0.2029 0.4949 0.4084 1.0
C C6 8 0.0627 0.3705 0.5829 1.0
C C7 8 0.0651 0.1374 0.0998 1.0
C C8 8 0.1088 0.1386 0.3068 1.0
C C9 8 0.1964 0.3956 0.0671 1.0
C C10 8 0.1974 0.0013 0.8161 1.0
C C11 8 0.2230 0.4826 0.9984 1.0
C C12 8 0.2231 0.0921 0.7456 1.0
S S13 8 0.0724 0.3408 0.7378 1.0
N N14 8 0.0555 0.3887 0.4741 1.0
N N15 8 0.0602 0.1881 0.2135 1.0
N N16 8 0.1131 0.0606 0.1176 1.0
N N17 8 0.1410 0.0623 0.2522 1.0
N N18 8 0.2230 0.3567 0.1954 1.0
N N19 8 0.2230 0.0358 0.4429 1.0
]
|
[0.578,0.336,0.167,0.369,0.423,0.889,0.448,0.883,0.512,0.604,0.395,0.931,0.774,0.452,0.506,0.574,0.797,0.797,0.654,0.369,1.0,0.513,0.51,0.482,0.454,0.35,0.344,0.277,0.256,0.241,0.225,0.191,0.191,0.184,0.183,0.179,0.166,0.164,0.156,0.155]
|
COD
|
2229042
|
C5H5N3O3
|
data_[H40C40N24O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [6.4547]
_cell_length_b [19.1840]
_cell_length_c [9.9880]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H5C5(NO)3]
_chemical_formula_sum '[H40 C40 N24 O24]'
_cell_volume [1236.7837]
_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
[
H H0 8 0.1200 0.6375 0.6690 1.0
H H1 8 0.1504 0.7486 0.2800 1.0
H H2 8 0.2417 0.0962 0.0464 1.0
H H3 8 0.2419 0.7270 0.0173 1.0
H H4 8 0.2500 0.5206 0.4740 1.0
C C5 8 0.1690 0.7065 0.8185 1.0
C C6 8 0.1796 0.5203 0.7933 1.0
C C7 8 0.1863 0.5913 0.8418 1.0
C C8 8 0.2185 0.6931 0.9496 1.0
C C9 8 0.2285 0.6206 0.9659 1.0
N N10 8 0.1511 0.6449 0.7534 1.0
N N11 8 0.1955 0.0296 0.3956 1.0
N N12 8 0.1988 0.1009 0.3714 1.0
O O13 8 0.1091 0.1234 0.2733 1.0
O O14 8 0.1597 0.5050 0.6751 1.0
O O15 8 0.2123 0.6357 0.4561 1.0
]
|
[0.197,0.323,0.255,0.416,0.51,0.31,0.307,0.526,0.672,0.347,0.433,0.639,0.385,0.539,0.431,0.204,0.457,0.643,0.423,0.638,1.0,0.493,0.403,0.33,0.109,0.084,0.082,0.081,0.073,0.072,0.07,0.065,0.064,0.058,0.056,0.055,0.054,0.052,0.049,0.047]
|
COD
|
2200608
|
C6H8N2
|
data_[H32C24N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.4440]
_cell_length_b [10.7300]
_cell_length_c [7.2880]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H4C3N]
_chemical_formula_sum '[H32 C24 N8]'
_cell_volume [582.1217]
_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
[
H H0 4 0.0052 0.6067 0.5295 1.0
H H1 4 0.0285 0.1703 0.4899 1.0
H H2 4 0.0548 0.5988 0.2068 1.0
H H3 4 0.1698 0.5815 0.0000 1.0
H H4 4 0.2520 0.1180 0.7597 1.0
H H5 4 0.3115 0.2323 0.1826 1.0
H H6 4 0.3497 0.1378 0.5436 1.0
H H7 4 0.4806 0.0472 0.2239 1.0
C C8 4 0.0934 0.6466 0.0831 1.0
C C9 4 0.1394 0.6200 0.5885 1.0
C C10 4 0.2038 0.7397 0.6245 1.0
C C11 4 0.3510 0.1714 0.6843 1.0
C C12 4 0.3992 0.5353 0.6950 1.0
C C13 4 0.4658 0.6550 0.7329 1.0
N N14 4 0.2364 0.5172 0.6226 1.0
N N15 4 0.3677 0.7432 0.1967 1.0
]
|
[-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100]
|
COD
|
2221036
|
C14H18Cl4
|
data_[H36C28Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.5180]
_cell_length_b [14.6800]
_cell_length_c [8.4330]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.3350]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H9C7Cl2]
_chemical_formula_sum '[H36 C28 Cl8]'
_cell_volume [774.3334]
_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
[
H H0 4 0.0327 0.0284 0.7741 1.0
H H1 4 0.0828 0.6782 0.2571 1.0
H H2 4 0.2273 0.7456 0.8629 1.0
H H3 4 0.2725 0.1461 0.1236 1.0
H H4 4 0.2733 0.5705 0.9236 1.0
H H5 4 0.3826 0.1485 0.9806 1.0
H H6 4 0.3984 0.6877 0.1877 1.0
H H7 4 0.3999 0.5188 0.3511 1.0
H H8 4 0.4877 0.0362 0.2878 1.0
C C9 4 0.0205 0.0169 0.6634 1.0
C C10 4 0.1637 0.5420 0.9553 1.0
C C11 4 0.1873 0.5252 0.1208 1.0
C C12 4 0.2135 0.6892 0.3444 1.0
C C13 4 0.3845 0.1750 0.0864 1.0
C C14 4 0.3901 0.5527 0.2505 1.0
C C15 4 0.4008 0.6553 0.2898 1.0
Cl Cl16 4 0.1955 0.6342 0.5302 1.0
Cl Cl17 4 0.3293 0.2060 0.5596 1.0
]
|
[0.345,0.443,0.482,0.334,0.375,0.372,0.397,0.207,0.181,0.774,0.752,0.134,0.636,0.383,0.932,0.327,0.313,0.37,0.335,0.318,1.0,0.947,0.861,0.85,0.7,0.637,0.592,0.494,0.484,0.467,0.445,0.441,0.44,0.427,0.408,0.407,0.372,0.347,0.332,0.317]
|
COD
|
1549019
|
C10H10N2O4S2
|
data_[H20C20S4N4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12]
_cell_length_a [11.2320]
_cell_length_b [12.2830]
_cell_length_c [4.4010]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [18]
_chemical_formula_structural [H5C5SNO2]
_chemical_formula_sum '[H20 C20 S4 N4 O8]'
_cell_volume [607.1736]
_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
[
H H0 4 0.0590 0.0830 0.5840 1.0
H H1 4 0.0753 0.8832 0.0924 1.0
H H2 4 0.1949 0.5294 0.2704 1.0
H H3 4 0.1955 0.1390 0.0548 1.0
H H4 4 0.2434 0.8168 0.8558 1.0
C C5 4 0.0689 0.6420 0.3689 1.0
C C6 4 0.1000 0.8121 0.1280 1.0
C C7 4 0.1710 0.6006 0.2322 1.0
C C8 4 0.2001 0.7724 0.9866 1.0
C C9 4 0.2365 0.6660 0.0392 1.0
S S10 4 0.0326 0.4213 0.6227 1.0
N N11 4 0.0368 0.7472 0.3202 1.0
O O12 4 0.0602 0.2173 0.4634 1.0
O O13 4 0.0633 0.0124 0.6672 1.0
]
|
[0.463,0.503,0.455,0.297,0.297,0.736,0.736,0.08,0.329,0.329,0.813,0.813,0.472,0.987,0.472,0.254,0.254,0.661,0.716,0.716,1.0,0.639,0.594,0.432,0.423,0.2,0.199,0.198,0.198,0.197,0.192,0.191,0.184,0.183,0.178,0.15,0.149,0.146,0.142,0.142]
|
COD
|
2229928
|
C10H8N6Se2Zn
|
data_[Zn4H32C40Se8N24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Se 2.5500 1.1500 1.0133
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [15.1521]
_cell_length_b [5.6783]
_cell_length_c [17.4855]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.9810]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [ZnH8C10(SeN3)2]
_chemical_formula_sum '[Zn4 H32 C40 Se8 N24]'
_cell_volume [1498.7390]
_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
[
Zn Zn0 4 0.0000 0.2056 0.7500 1.0
H H1 8 0.0169 0.4535 0.9022 1.0
H H2 8 0.0958 0.2478 0.4616 1.0
H H3 8 0.2132 0.1032 0.4033 1.0
H H4 8 0.2432 0.2583 0.2863 1.0
C C5 8 0.0640 0.4829 0.3784 1.0
C C6 8 0.0974 0.0649 0.1306 1.0
C C7 8 0.1107 0.3069 0.4148 1.0
Se Se8 8 0.1487 0.2120 0.0569 1.0
C C9 8 0.1781 0.2232 0.3808 1.0
C C10 8 0.1957 0.3181 0.3105 1.0
N N11 8 0.0638 0.0297 0.6785 1.0
N N12 8 0.0806 0.4309 0.8124 1.0
N N13 8 0.1478 0.4907 0.2760 1.0
]
|
[0.447,0.723,0.45,0.342,0.262,0.669,0.644,0.967,0.607,0.968,0.447,0.453,0.195,0.935,0.256,0.558,0.522,0.544,0.22,0.997,1.0,0.83,0.758,0.679,0.641,0.636,0.539,0.531,0.524,0.521,0.516,0.497,0.475,0.473,0.449,0.424,0.399,0.375,0.359,0.349]
|
COD
|
2217001
|
C8H6MnNO8
|
data_[Mn4H24C32N4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.4060]
_cell_length_b [9.1463]
_cell_length_c [10.1550]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.7600]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [MnH6C8NO8]
_chemical_formula_sum '[Mn4 H24 C32 N4 O32]'
_cell_volume [1008.9089]
_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
[
Mn Mn0 4 0.0000 0.4284 0.7500 1.0
H H1 8 0.1160 0.4568 0.0215 1.0
H H2 8 0.1239 0.0901 0.1441 1.0
H H3 8 0.2176 0.4568 0.9468 1.0
C C4 8 0.0704 0.1104 0.6893 1.0
C C5 8 0.0738 0.0412 0.1868 1.0
C C6 8 0.1419 0.2120 0.6247 1.0
C C7 4 0.0000 0.1182 0.2500 1.0
C C8 4 0.0000 0.2830 0.2500 1.0
N N9 4 0.0000 0.1832 0.7500 1.0
O O10 8 0.0600 0.3488 0.1841 1.0
O O11 8 0.1375 0.3443 0.6453 1.0
O O12 8 0.1438 0.4100 0.9518 1.0
O O13 8 0.2003 0.1535 0.5495 1.0
]
|
[0.81,0.455,0.652,0.569,0.581,0.577,0.597,0.703,0.179,0.711,0.475,0.383,0.699,0.602,0.582,0.45,0.754,0.733,0.715,0.459,1.0,0.984,0.764,0.696,0.657,0.549,0.443,0.427,0.409,0.397,0.384,0.381,0.373,0.352,0.329,0.296,0.277,0.274,0.273,0.269]
|
COD
|
2108902
|
C4H8NaO12Rh
|
data_[Na1H8Rh1C4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
H 2.2000 0.2500 0.0000
Rh 2.2800 1.3500 0.7450
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.2554]
_cell_length_b [6.4584]
_cell_length_c [8.2102]
_cell_angle_alpha [97.7960]
_cell_angle_beta [92.0990]
_cell_angle_gamma [112.1130]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NaH8Rh(CO3)4]
_chemical_formula_sum '[Na1 H8 Rh1 C4 O12]'
_cell_volume [254.6124]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 1 0.5000 0.5000 0.5000 1.0
H H1 2 0.1218 0.3980 0.1504 1.0
H H2 2 0.1509 0.7367 0.8172 1.0
H H3 2 0.2604 0.8123 0.5718 1.0
H H4 2 0.4832 0.0951 0.3281 1.0
Rh Rh5 1 0.0000 0.0000 0.0000 1.0
C C6 2 0.0870 0.1848 0.7099 1.0
C C7 2 0.3726 0.2722 0.8114 1.0
O O8 2 0.0495 0.7136 0.9021 1.0
O O9 2 0.0668 0.2454 0.5768 1.0
O O10 2 0.1131 0.9526 0.2241 1.0
O O11 2 0.3573 0.7835 0.6436 1.0
O O12 2 0.3756 0.2008 0.9488 1.0
O O13 2 0.4246 0.6004 0.2463 1.0
]
|
[0.683,0.686,0.603,0.627,0.786,0.548,0.659,0.441,0.465,0.727,0.741,0.631,0.895,0.699,0.69,0.55,0.559,0.734,0.623,0.705,1.0,0.995,0.967,0.931,0.926,0.896,0.895,0.857,0.822,0.816,0.807,0.783,0.77,0.719,0.699,0.689,0.688,0.649,0.643,0.616]
|
COD
|
2215826
|
C2H7N3S
|
data_[H28C8S4N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.6071]
_cell_length_b [5.9337]
_cell_length_c [12.0071]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.6414]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H7C2SN3]
_chemical_formula_sum '[H28 C8 S4 N12]'
_cell_volume [492.0423]
_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
[
H H0 4 0.0100 0.0460 0.3850 1.0
H H1 4 0.0740 0.6300 0.4110 1.0
H H2 4 0.1590 0.1880 0.3910 1.0
H H3 4 0.2180 0.0720 0.5270 1.0
H H4 4 0.2570 0.6570 0.5330 1.0
H H5 4 0.3580 0.5430 0.3620 1.0
H H6 4 0.4320 0.6510 0.2980 1.0
C C7 4 0.1450 0.0601 0.4259 1.0
C C8 4 0.3022 0.6427 0.8365 1.0
S S9 4 0.3264 0.0945 0.2668 1.0
N N10 4 0.1921 0.6490 0.4432 1.0
N N11 4 0.2094 0.6411 0.8948 1.0
N N12 4 0.3711 0.6604 0.3309 1.0
]
|
[0.352,0.395,0.395,0.521,0.565,0.301,0.754,0.432,0.542,0.985,0.472,0.267,0.973,0.521,0.619,0.25,0.695,0.661,0.537,0.374,1.0,0.471,0.459,0.404,0.292,0.221,0.211,0.188,0.18,0.177,0.173,0.172,0.151,0.144,0.13,0.128,0.122,0.101,0.093,0.092]
|
COD
|
2237621
|
C4H3BrClN3
|
data_[H12C16Br4N12Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.0297]
_cell_length_b [8.1542]
_cell_length_c [13.4163]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.4910]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H3C4BrN3Cl]
_chemical_formula_sum '[H12 C16 Br4 N12 Cl4]'
_cell_volume [659.6201]
_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
[
H H0 4 0.1250 0.0720 0.9250 1.0
H H1 4 0.3170 0.1710 0.9010 1.0
H H2 4 0.3712 0.6744 0.8053 1.0
C C3 4 0.1934 0.1306 0.1992 1.0
C C4 4 0.2921 0.1583 0.0380 1.0
C C5 4 0.4802 0.2456 0.0726 1.0
C C6 4 0.4950 0.7317 0.8280 1.0
Br Br7 4 0.3065 0.6797 0.0178 1.0
N N8 4 0.1489 0.0975 0.1052 1.0
N N9 4 0.2498 0.1279 0.9423 1.0
N N10 4 0.3588 0.2120 0.2401 1.0
Cl Cl11 4 0.0006 0.5525 0.2175 1.0
]
|
[0.303,0.295,0.36,0.363,0.221,0.293,0.252,0.528,0.587,0.562,0.592,0.302,0.653,0.368,0.284,0.242,0.359,0.383,0.445,0.511,1.0,0.762,0.635,0.625,0.604,0.519,0.491,0.49,0.46,0.384,0.379,0.361,0.35,0.346,0.338,0.337,0.329,0.321,0.318,0.317]
|
COD
|
2016070
|
C9H7IN2O
|
data_[H14C18I2N4O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.6657]
_cell_length_b [9.4172]
_cell_length_c [11.6841]
_cell_angle_alpha [109.7520]
_cell_angle_beta [98.5980]
_cell_angle_gamma [90.9260]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H7C9IN2O]
_chemical_formula_sum '[H14 C18 I2 N4 O2]'
_cell_volume [476.5110]
_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
[
H H0 2 0.0234 0.9032 0.2678 1.0
H H1 2 0.1582 0.1586 0.2300 1.0
H H2 2 0.1962 0.9192 0.4694 1.0
H H3 2 0.2581 0.2864 0.4451 1.0
H H4 2 0.3913 0.2825 0.2257 1.0
H H5 2 0.4298 0.1063 0.1607 1.0
H H6 2 0.4510 0.4316 0.8599 1.0
C C7 2 0.1651 0.8377 0.2832 1.0
C C8 2 0.2082 0.4547 0.6534 1.0
C C9 2 0.2676 0.8468 0.4032 1.0
C C10 2 0.2682 0.7335 0.1854 1.0
C C11 2 0.3644 0.1817 0.2311 1.0
C C12 2 0.4223 0.3523 0.6722 1.0
C C13 2 0.4614 0.8221 0.6515 1.0
C C14 2 0.4745 0.7510 0.4281 1.0
C C15 2 0.4760 0.6388 0.2069 1.0
I I16 2 0.1058 0.7219 0.0051 1.0
N N17 2 0.0394 0.5369 0.6401 1.0
N N18 2 0.4165 0.2429 0.4521 1.0
O O19 2 0.2268 0.8773 0.6482 1.0
]
|
[0.223,0.273,0.442,0.38,0.269,0.438,0.218,0.258,0.492,0.234,0.462,0.396,0.623,0.234,0.377,0.498,0.544,0.358,0.478,0.426,1.0,0.774,0.745,0.69,0.648,0.623,0.614,0.582,0.547,0.543,0.529,0.527,0.486,0.465,0.459,0.458,0.445,0.444,0.443,0.417]
|
COD
|
2009176
|
C4H6N2O2
|
data_[H12C8N4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [7.9452]
_cell_length_b [3.9485]
_cell_length_c [10.5204]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.4754]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [H3C2NO]
_chemical_formula_sum '[H12 C8 N4 O4]'
_cell_volume [268.7736]
_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
[
H H0 2 0.3297 0.3648 0.9305 1.0
H H1 2 0.4672 0.3051 0.5161 1.0
H H2 2 0.5222 0.3464 0.1101 1.0
H H3 2 0.5537 0.2350 0.8762 1.0
H H4 2 0.8155 0.1683 0.7781 1.0
H H5 2 0.9475 0.4547 0.4370 1.0
C C6 2 0.1213 0.1862 0.1012 1.0
C C7 2 0.4699 0.4478 0.0085 1.0
C C8 2 0.8008 0.4431 0.0441 1.0
C C9 2 0.9196 0.3373 0.9762 1.0
N N10 2 0.2772 0.0606 0.1903 1.0
N N11 2 0.6050 0.3543 0.9619 1.0
O O12 2 0.8072 0.1092 0.8510 1.0
O O13 2 0.8931 0.3870 0.6660 1.0
]
|
[0.807,0.314,0.188,0.478,0.286,0.276,0.432,0.892,0.23,0.565,0.569,0.51,0.432,0.528,0.348,0.294,0.281,0.359,0.565,0.383,1.0,0.653,0.496,0.414,0.402,0.35,0.311,0.283,0.282,0.248,0.237,0.205,0.203,0.196,0.196,0.188,0.167,0.153,0.152,0.15]
|
COD
|
2235598
|
As2K2O10V2
|
data_[K8V8As8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
V 1.6300 1.3500 0.7775
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [13.0666]
_cell_length_b [6.5368]
_cell_length_c [10.7228]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [KVAsO5]
_chemical_formula_sum '[K8 V8 As8 O40]'
_cell_volume [915.8746]
_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
[
K K0 4 0.1050 0.2077 0.2769 1.0
K K1 4 0.1210 0.7749 0.5315 1.0
V V2 4 0.1228 0.5002 0.8489 1.0
V V3 4 0.2489 0.7764 0.0985 1.0
As As4 4 0.0022 0.3221 0.5876 1.0
As As5 4 0.1813 0.0011 0.8331 1.0
O O6 4 0.0052 0.5313 0.9564 1.0
O O7 4 0.0155 0.4859 0.7051 1.0
O O8 4 0.0992 0.8348 0.1001 1.0
O O9 4 0.1047 0.2004 0.8653 1.0
O O10 4 0.1075 0.7985 0.7971 1.0
O O11 4 0.1077 0.1747 0.5671 1.0
O O12 4 0.2142 0.5435 0.9521 1.0
O O13 4 0.2227 0.4516 0.7042 1.0
O O14 4 0.2364 0.4516 0.4499 1.0
O O15 4 0.2371 0.5403 0.2103 1.0
]
|
[0.371,0.73,0.356,0.73,0.625,0.625,0.609,0.78,0.654,0.316,0.58,0.58,0.356,0.316,0.352,0.691,0.352,0.654,0.352,0.691,1.0,0.955,0.936,0.934,0.919,0.857,0.841,0.834,0.761,0.745,0.729,0.717,0.689,0.687,0.685,0.669,0.661,0.506,0.488,0.483]
|
COD
|
2018251
|
C9H8O
|
data_[H32C36O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.9626]
_cell_length_b [12.9977]
_cell_length_c [9.2522]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.2820]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H8C9O]
_chemical_formula_sum '[H32 C36 O4]'
_cell_volume [715.0448]
_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
[
H H0 4 0.0654 0.1101 0.3823 1.0
H H1 4 0.1310 0.6630 0.6955 1.0
H H2 4 0.1499 0.0649 0.6128 1.0
H H3 4 0.2334 0.6842 0.9434 1.0
H H4 4 0.2496 0.0463 0.8613 1.0
H H5 4 0.3033 0.1576 0.1274 1.0
H H6 4 0.3940 0.5956 0.5423 1.0
H H7 4 0.4846 0.6570 0.1536 1.0
C C8 4 0.1694 0.1419 0.1747 1.0
C C9 4 0.1944 0.1276 0.3311 1.0
C C10 4 0.2790 0.6438 0.7342 1.0
C C11 4 0.2969 0.0853 0.6518 1.0
C C12 4 0.3386 0.6552 0.8811 1.0
C C13 4 0.3560 0.0742 0.7989 1.0
C C14 4 0.3937 0.1385 0.4035 1.0
C C15 4 0.4324 0.6031 0.6444 1.0
C C16 4 0.4498 0.1260 0.5595 1.0
O O17 4 0.0048 0.6350 0.4001 1.0
]
|
[0.272,0.807,0.305,0.368,0.205,0.375,0.165,0.291,0.578,0.537,0.151,0.385,0.42,0.364,0.441,0.931,0.415,0.368,0.684,0.651,1.0,0.699,0.506,0.362,0.351,0.315,0.312,0.266,0.251,0.201,0.194,0.19,0.185,0.184,0.18,0.179,0.176,0.176,0.173,0.159]
|
COD
|
2211473
|
C4H10CuO6
|
data_[Cu2H20C8O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.4731]
_cell_length_b [10.1990]
_cell_length_c [7.5187]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.2300]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuH10(C2O3)2]
_chemical_formula_sum '[Cu2 H20 C8 O12]'
_cell_volume [400.8605]
_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
[
Cu Cu0 2 0.5000 0.0000 0.0000 1.0
H H1 4 0.0243 0.6104 0.9232 1.0
H H2 4 0.0879 0.1897 0.7617 1.0
H H3 4 0.1546 0.2311 0.5807 1.0
H H4 4 0.2210 0.0290 0.2070 1.0
H H5 4 0.4890 0.5880 0.1910 1.0
C C6 4 0.0239 0.1960 0.6285 1.0
C C7 4 0.2060 0.7149 0.4242 1.0
O O8 4 0.1667 0.5929 0.3889 1.0
O O9 4 0.4076 0.0140 0.2346 1.0
O O10 4 0.4222 0.7404 0.9996 1.0
]
|
[0.436,0.565,0.657,0.271,0.168,0.354,0.38,0.522,0.193,0.381,0.188,0.67,0.429,0.822,0.456,0.653,0.277,0.43,0.488,0.583,1.0,0.858,0.755,0.711,0.603,0.577,0.541,0.519,0.48,0.476,0.441,0.437,0.398,0.391,0.39,0.376,0.361,0.354,0.345,0.341]
|
COD
|
2104768
|
Bi2Ga4O9
|
data_[Ga8Bi4O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [7.8480]
_cell_length_b [8.2300]
_cell_length_c [5.8750]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [Ga4Bi2O9]
_chemical_formula_sum '[Ga8 Bi4 O18]'
_cell_volume [379.4606]
_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
[
Ga Ga0 4 0.0000 0.0000 0.2571 1.0
Ga Ga1 4 0.1476 0.3354 0.5000 1.0
Bi Bi2 4 0.1682 0.6677 0.0000 1.0
O O3 8 0.1347 0.2051 0.2422 1.0
O O4 4 0.1290 0.9048 0.5000 1.0
O O5 4 0.1530 0.9281 0.0000 1.0
O O6 2 0.0000 0.5000 0.5000 1.0
]
|
[0.489,0.705,0.802,0.24,0.382,0.327,0.983,0.573,0.752,0.418,0.558,0.418,0.478,0.519,0.654,0.763,0.35,0.667,0.866,0.658,1.0,0.744,0.518,0.449,0.421,0.36,0.354,0.332,0.313,0.304,0.301,0.291,0.268,0.262,0.23,0.213,0.212,0.21,0.197,0.191]
|
COD
|
2011150
|
C14H18Cl4MoN2
|
data_[Mo2H36C28N4Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.1077]
_cell_length_b [7.6691]
_cell_length_c [7.1566]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.0120]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [MoH18C14(NCl2)2]
_chemical_formula_sum '[Mo2 H36 C28 N4 Cl8]'
_cell_volume [875.4365]
_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
[
Mo Mo0 2 0.0000 0.0000 0.5000 1
H H1 8 0.1098 0.3977 0.0000 1
H H2 8 0.1771 0.3968 0.6982 1
H H3 4 0.0642 0.0000 0.9254 1
H H4 4 0.0881 0.5000 0.6710 1
H H5 4 0.1765 0.5000 0.3318 1
H H6 4 0.1915 0.0000 0.4657 1
H H7 4 0.1937 0.0000 0.1444 1
C C8 4 0.1223 0.0000 0.8759 1
C C9 4 0.1420 0.5000 0.9470 1
C C10 4 0.1462 0.5000 0.7348 1
C C11 4 0.1944 0.0000 0.6173 1
C C12 4 0.1972 0.0000 0.9985 1
C C13 4 0.2262 0.5000 0.0713 1
C C14 4 0.2299 0.5000 0.2681 1
N N15 4 0.1201 0.0000 0.6875 1
Cl Cl16 8 0.0502 0.2151 0.3128 1
]
|
[0.606,0.939,0.588,0.383,0.289,0.39,0.286,0.322,0.636,0.666,0.193,0.632,0.682,0.205,0.459,0.437,0.726,0.946,0.866,0.872,1.0,0.924,0.911,0.846,0.768,0.762,0.742,0.708,0.703,0.698,0.692,0.678,0.669,0.646,0.625,0.621,0.605,0.592,0.59,0.589]
|
COD
|
1558091
|
C5H9ClN2
|
data_[H36C20N8Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [6.3076]
_cell_length_b [9.5490]
_cell_length_c [11.3951]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H9C5N2Cl]
_chemical_formula_sum '[H36 C20 N8 Cl4]'
_cell_volume [686.3414]
_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
[
H H0 4 0.0190 0.5030 0.9861 1.0
H H1 4 0.0250 0.0379 0.2322 1.0
H H2 4 0.0820 0.1660 0.8930 1.0
H H3 4 0.1190 0.7470 0.8593 1.0
H H4 4 0.1280 0.2478 0.3349 1.0
H H5 4 0.1860 0.8832 0.0644 1.0
H H6 4 0.2040 0.2521 0.8043 1.0
H H7 4 0.2150 0.6443 0.7646 1.0
H H8 4 0.2290 0.2870 0.9340 1.0
C C9 4 0.0453 0.8527 0.6335 1.0
C C10 4 0.1336 0.2534 0.8771 1.0
C C11 4 0.1548 0.0458 0.1895 1.0
C C12 4 0.2338 0.7354 0.7987 1.0
C C13 4 0.2402 0.9669 0.1024 1.0
N N14 4 0.0737 0.9680 0.5693 1.0
N N15 4 0.2098 0.8424 0.7075 1.0
Cl Cl16 4 0.2338 0.4256 0.5975 1.0
]
|
[0.313,0.349,0.546,0.322,0.322,0.641,0.641,0.274,0.274,0.456,0.456,0.304,0.27,0.44,0.44,0.49,0.643,0.643,0.532,0.784,1.0,0.678,0.564,0.496,0.49,0.389,0.388,0.334,0.332,0.329,0.325,0.283,0.27,0.263,0.261,0.25,0.239,0.239,0.237,0.223]
|
COD
|
2209739
|
C16H16N2O4
|
data_[H32C32N4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.0776]
_cell_length_b [5.3347]
_cell_length_c [26.2430]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.3960]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H8C8NO2]
_chemical_formula_sum '[H32 C32 N4 O8]'
_cell_volume [710.6456]
_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
[
H H0 4 0.0028 0.7021 0.8239 1.0
H H1 4 0.0052 0.6944 0.7642 1.0
H H2 4 0.0537 0.6026 0.0565 1.0
H H3 4 0.0687 0.6161 0.6236 1.0
H H4 4 0.1926 0.1945 0.0267 1.0
H H5 4 0.2161 0.6467 0.2946 1.0
H H6 4 0.3369 0.7268 0.3790 1.0
H H7 4 0.3769 0.6582 0.6889 1.0
C C8 4 0.1131 0.7024 0.7947 1.0
C C9 4 0.1790 0.5846 0.0827 1.0
C C10 4 0.1883 0.7481 0.6230 1.0
C C11 4 0.3594 0.1100 0.5820 1.0
C C12 4 0.3711 0.7265 0.1623 1.0
C C13 4 0.4534 0.0273 0.3382 1.0
C C14 4 0.4554 0.5875 0.4781 1.0
C C15 4 0.4564 0.6412 0.8784 1.0
N N16 4 0.3452 0.2175 0.0408 1.0
O O17 4 0.2247 0.5979 0.4642 1.0
O O18 4 0.2838 0.0088 0.2969 1.0
]
|
[0.29,0.216,0.295,0.306,0.243,0.293,0.194,0.462,0.433,0.461,0.431,0.269,0.491,0.21,0.327,0.458,0.238,0.323,0.424,0.508,1.0,0.992,0.974,0.699,0.639,0.558,0.505,0.404,0.348,0.322,0.307,0.306,0.289,0.286,0.27,0.247,0.229,0.211,0.207,0.189]
|
COD
|
2242913
|
C5H5Br2NSe
|
data_[H20C20Se4Br8N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Se 2.5500 1.1500 1.0133
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.0971]
_cell_length_b [12.6116]
_cell_length_c [8.7325]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.9750]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H5C5SeBr2N]
_chemical_formula_sum '[H20 C20 Se4 Br8 N4]'
_cell_volume [808.3553]
_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
[
H H0 4 0.0120 0.0790 0.2980 1.0
H H1 4 0.1533 0.0412 0.1335 1.0
H H2 4 0.3911 0.6643 0.0019 1.0
H H3 4 0.4467 0.1997 0.6598 1.0
H H4 4 0.4616 0.0839 0.2323 1.0
Se Se5 4 0.0603 0.1623 0.6149 1.0
C C6 4 0.2053 0.1389 0.4909 1.0
C C7 4 0.2157 0.0729 0.2415 1.0
C C8 4 0.3877 0.1667 0.5524 1.0
C C9 4 0.3971 0.0985 0.2989 1.0
C C10 4 0.4837 0.1459 0.4561 1.0
Br Br11 4 0.1450 0.7084 0.6185 1.0
Br Br12 4 0.2684 0.0321 0.8417 1.0
N N13 4 0.1263 0.0928 0.3377 1.0
]
|
[0.312,0.343,0.592,0.314,0.555,0.527,0.277,0.439,0.439,0.669,0.368,0.455,0.431,0.819,0.666,0.59,0.341,0.693,0.956,0.134,1.0,0.847,0.763,0.735,0.712,0.704,0.632,0.606,0.592,0.565,0.562,0.529,0.51,0.456,0.39,0.376,0.376,0.365,0.363,0.363]
|
COD
|
2221661
|
Ga2H4KNiO14P3
|
data_[K4Ga8Ni4P12H16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ga 1.8100 1.3000 0.7600
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.2095]
_cell_length_b [10.1733]
_cell_length_c [8.8130]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.6800]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [KGa2NiP3(H2O7)2]
_chemical_formula_sum '[K4 Ga8 Ni4 P12 H16 O56]'
_cell_volume [1128.3893]
_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
[
K K0 4 0.0000 0.3649 0.7500 1.0
Ga Ga1 8 0.1725 0.0756 0.0692 1.0
Ni Ni2 4 0.0000 0.2738 0.2500 1.0
P P3 8 0.2087 0.3736 0.1794 1.0
P P4 4 0.0000 0.0012 0.2500 1.0
H H5 8 0.1350 0.2360 0.5470 1.0
H H6 8 0.1360 0.3610 0.4810 1.0
O O7 8 0.0585 0.0911 0.8850 1.0
O O8 8 0.0731 0.0989 0.1989 1.0
O O9 8 0.0975 0.3979 0.1880 1.0
O O10 8 0.0983 0.2951 0.4861 1.0
O O11 8 0.2065 0.0886 0.6620 1.0
O O12 8 0.2229 0.4562 0.0416 1.0
O O13 8 0.2368 0.2286 0.1596 1.0
]
|
[0.61,0.31,0.794,0.972,0.614,0.427,0.894,0.537,0.963,0.676,0.9,0.59,0.957,0.993,0.639,0.738,0.613,0.301,0.883,0.36,1.0,0.827,0.527,0.506,0.5,0.467,0.462,0.457,0.454,0.442,0.435,0.425,0.424,0.422,0.414,0.41,0.41,0.394,0.369,0.352]
|
COD
|
2218246
|
C8H5N5
|
data_[H20C32N20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.9281]
_cell_length_b [6.5420]
_cell_length_c [24.9027]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.0950]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H5C8N5]
_chemical_formula_sum '[H20 C32 N20]'
_cell_volume [798.3140]
_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
[
H H0 4 0.0011 0.7470 0.8061 1.0
H H1 4 0.0314 0.0860 0.8777 1.0
H H2 4 0.0708 0.1416 0.3204 1.0
H H3 4 0.3305 0.0491 0.9543 1.0
H H4 4 0.3319 0.7116 0.0244 1.0
C C5 4 0.1680 0.1826 0.8859 1.0
C C6 4 0.1902 0.1532 0.3518 1.0
C C7 4 0.2246 0.1227 0.5728 1.0
C C8 4 0.3459 0.1610 0.9318 1.0
C C9 4 0.3889 0.0054 0.3640 1.0
C C10 4 0.4016 0.6701 0.8280 1.0
C C11 4 0.4320 0.5277 0.0889 1.0
C C12 4 0.4533 0.6960 0.0554 1.0
N N13 4 0.0595 0.2388 0.5585 1.0
N N14 4 0.1833 0.7405 0.3019 1.0
N N15 4 0.2628 0.5893 0.2708 1.0
N N16 4 0.3797 0.2363 0.1865 1.0
N N17 4 0.4724 0.0881 0.2222 1.0
]
|
[0.287,0.309,0.283,0.219,0.32,0.224,0.445,0.27,0.326,0.303,0.243,0.201,0.25,0.393,0.362,0.527,0.334,0.433,0.155,0.239,1.0,0.55,0.521,0.413,0.412,0.349,0.337,0.283,0.242,0.232,0.213,0.159,0.157,0.137,0.133,0.131,0.13,0.112,0.112,0.111]
|
COD
|
2102960
|
C2H2Cl2O2
|
data_[H8C8Cl8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.6404]
_cell_length_b [11.1340]
_cell_length_c [9.3018]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.9934]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [HCClO]
_chemical_formula_sum '[H8 C8 Cl8 O8]'
_cell_volume [428.2326]
_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
[
H H0 4 0.2300 0.2160 0.6380 1.0
H H1 4 0.4380 0.0120 0.1280 1.0
C C2 4 0.1277 0.1962 0.6880 1.0
C C3 4 0.2999 0.1146 0.8339 1.0
Cl Cl4 4 0.0167 0.1684 0.2442 1.0
Cl Cl5 4 0.2177 0.6195 0.9541 1.0
O O6 4 0.2391 0.1138 0.9473 1.0
O O7 4 0.4985 0.5453 0.6859 1.0
]
|
[0.361,0.431,0.375,0.581,0.553,0.265,0.325,0.728,0.494,0.23,0.414,0.561,0.683,0.779,0.653,0.836,0.69,0.675,0.665,0.804,1.0,0.523,0.514,0.297,0.259,0.246,0.241,0.212,0.212,0.197,0.187,0.167,0.143,0.137,0.128,0.126,0.124,0.113,0.101,0.091]
|
COD
|
2203173
|
C3H3O6Sc
|
data_[Sc6H18C18O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [10.7252]
_cell_length_b [10.7252]
_cell_length_c [8.9854]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [ScH3(CO2)3]
_chemical_formula_sum '[Sc6 H18 C18 O36]'
_cell_volume [895.1150]
_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
[
Sc Sc0 6 0.0000 0.0000 0.0000 1.0
H H1 18 0.0000 0.3020 0.7500 1.0
C C2 18 0.0000 0.2135 0.7500 1.0
O O3 36 0.0137 0.1682 0.8725 1.0
]
|
[0.487,0.303,0.524,0.78,0.601,0.785,0.664,0.868,0.921,0.868,0.802,0.381,0.867,0.625,0.466,0.999,0.802,0.664,0.601,-100,1.0,0.99,0.903,0.71,0.625,0.577,0.575,0.536,0.367,0.229,0.188,0.156,0.131,0.08,0.033,0.022,0.011,0.011,0.002,-100]
|
COD
|
1560874
|
GdO14P5
|
data_[Gd4P20O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmna]
_cell_length_a [12.9250]
_cell_length_b [8.7360]
_cell_length_c [8.8860]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [53]
_chemical_formula_structural [GdP5O14]
_chemical_formula_sum '[Gd4 P20 O56]'
_cell_volume [1003.3431]
_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
[
Gd Gd0 4 0.0000 0.2228 0.8097 1.0
P P1 8 0.1648 0.2634 0.4505 1.0
P P2 4 0.0000 0.1855 0.2447 1.0
P P3 4 0.1721 0.5000 0.0000 1.0
P P4 4 0.2025 0.0000 0.0000 1.0
O O5 8 0.0945 0.2859 0.3121 1.0
O O6 8 0.1137 0.2727 0.5951 1.0
O O7 8 0.1177 0.4184 0.8800 1.0
O O8 8 0.1486 0.0860 0.8821 1.0
O O9 8 0.2187 0.1077 0.4156 1.0
O O10 8 0.2481 0.3872 0.4174 1.0
O O11 4 0.0000 0.0297 0.3148 1.0
O O12 4 0.0000 0.2092 0.0813 1.0
]
|
[0.273,0.676,0.478,0.222,0.755,0.872,0.583,0.997,0.746,0.714,0.658,0.889,0.572,0.62,0.402,0.977,0.845,0.509,0.22,0.474,1.0,0.676,0.644,0.639,0.45,0.443,0.405,0.402,0.401,0.373,0.344,0.32,0.284,0.265,0.248,0.248,0.245,0.237,0.237,0.213]
|
COD
|
2109022
|
As3ClO12Pb5
|
data_[As12Pb20Cl4O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
Pb 2.3300 1.8000 1.1225
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.2398]
_cell_length_b [7.4554]
_cell_length_c [20.4844]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.0148]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [As3Pb5ClO12]
_chemical_formula_sum '[As12 Pb20 Cl4 O48]'
_cell_volume [1354.1008]
_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
[
As As0 4 0.0916 0.7463 0.0578 1.0
As As1 4 0.1153 0.2466 0.2624 1.0
As As2 4 0.4754 0.2473 0.0453 1.0
Pb Pb3 4 0.1582 0.5075 0.9144 1.0
Pb Pb4 4 0.1760 0.5063 0.4193 1.0
Pb Pb5 4 0.2504 0.7289 0.7484 1.0
Pb Pb6 4 0.2533 0.2383 0.6246 1.0
Pb Pb7 4 0.4954 0.2416 0.8731 1.0
Cl Cl8 4 0.4932 0.5085 0.2499 1.0
O O9 4 0.0062 0.2495 0.1676 1.0
O O10 4 0.0123 0.2457 0.3059 1.0
O O11 4 0.0971 0.2201 0.9934 1.0
O O12 4 0.1172 0.5479 0.1017 1.0
O O13 4 0.1638 0.5954 0.6251 1.0
O O14 4 0.1713 0.7496 0.5032 1.0
O O15 4 0.2235 0.0628 0.2927 1.0
O O16 4 0.2358 0.0796 0.7971 1.0
O O17 4 0.3352 0.7486 0.9145 1.0
O O18 4 0.3888 0.2252 0.4511 1.0
O O19 4 0.4115 0.0927 0.5805 1.0
O O20 4 0.4121 0.0485 0.0587 1.0
]
|
[0.222,0.596,0.428,0.401,0.738,0.348,0.259,0.888,0.694,0.832,0.555,0.49,0.664,0.836,0.463,0.416,0.779,0.452,0.723,0.643,1.0,0.615,0.57,0.567,0.564,0.555,0.534,0.448,0.447,0.438,0.436,0.429,0.38,0.366,0.366,0.365,0.365,0.361,0.36,0.343]
|
COD
|
2019591
|
C6H7N3O2
|
data_[H28C24N12O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [3.7492]
_cell_length_b [10.2864]
_cell_length_c [17.2380]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H7C6N3O2]
_chemical_formula_sum '[H28 C24 N12 O8]'
_cell_volume [664.7968]
_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
[
H H0 4 0.0250 0.6960 0.1816 1.0
H H1 4 0.0430 0.5980 0.2406 1.0
H H2 4 0.0600 0.1740 0.7478 1.0
H H3 4 0.1292 0.1671 0.0130 1.0
H H4 4 0.1461 0.6709 0.0498 1.0
H H5 4 0.1500 0.5550 0.7741 1.0
H H6 4 0.1615 0.2276 0.8833 1.0
C C7 4 0.0380 0.1116 0.9736 1.0
C C8 4 0.0567 0.1467 0.8969 1.0
C C9 4 0.0751 0.5660 0.6619 1.0
C C10 4 0.1172 0.4931 0.5076 1.0
C C11 4 0.2334 0.4449 0.6412 1.0
C C12 4 0.2492 0.5901 0.0642 1.0
N N13 4 0.0525 0.6026 0.7373 1.0
N N14 4 0.1432 0.6395 0.2001 1.0
N N15 4 0.1514 0.4583 0.4275 1.0
O O16 4 0.0408 0.5342 0.3769 1.0
O O17 4 0.2070 0.6471 0.9104 1.0
]
|
[0.191,0.281,0.327,0.287,0.287,0.332,0.332,0.387,0.351,0.248,0.359,0.426,0.417,0.528,0.528,0.819,0.58,0.58,0.624,0.624,1.0,0.971,0.787,0.445,0.437,0.349,0.348,0.27,0.196,0.175,0.167,0.15,0.135,0.132,0.13,0.127,0.117,0.117,0.116,0.114]
|
COD
|
2105727
|
C12H2F8N2
|
data_[H4C24N4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.2100]
_cell_length_b [9.7294]
_cell_length_c [10.3700]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.3504]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [HC6NF4]
_chemical_formula_sum '[H4 C24 N4 F16]'
_cell_volume [551.4000]
_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
[
H H0 4 0.4709 0.6250 0.8209 1.0
C C1 4 0.1179 0.7396 0.4434 1.0
C C2 4 0.1374 0.6000 0.4171 1.0
C C3 4 0.2401 0.6624 0.9062 1.0
C C4 4 0.2768 0.5664 0.3481 1.0
C C5 4 0.3855 0.6969 0.8434 1.0
C C6 4 0.4002 0.6661 0.3144 1.0
N N7 4 0.0235 0.0116 0.9483 1.0
F F8 4 0.0240 0.2182 0.5000 1.0
F F9 4 0.2146 0.5299 0.9321 1.0
F F10 4 0.2972 0.0654 0.8177 1.0
F F11 4 0.4647 0.1277 0.2497 1.0
]
|
[0.722,0.487,0.23,0.458,0.587,0.207,0.519,0.378,0.474,0.419,0.722,0.508,0.305,0.441,0.354,0.668,0.552,0.702,0.945,0.565,1.0,0.625,0.603,0.563,0.467,0.388,0.379,0.364,0.323,0.304,0.299,0.271,0.255,0.249,0.245,0.24,0.233,0.227,0.209,0.203]
|
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