Database stringclasses 1
value | Material ID stringlengths 7 7 | Reduced Formula stringlengths 3 16 | CIF stringlengths 842 1.72k | Condition Vector stringlengths 195 239 |
|---|---|---|---|---|
COD | 2017179 | H4K2Mn3O12P4 | data_[K6Mn9P12H12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mn 1.5500 1.4000 0.6483
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 [R-3m]
_cell_length_a [... | [0.569,0.705,0.658,0.971,0.906,0.706,0.799,0.375,0.722,0.251,0.449,0.811,0.424,0.906,0.979,0.503,0.788,0.513,0.801,0.617,1.0,0.629,0.599,0.455,0.176,0.16,0.143,0.137,0.123,0.089,0.071,0.055,0.026,0.025,0.018,0.013,0.01,0.009,0.008,0.001] |
COD | 2208748 | Cd2O7P2 | data_[Cd4P4O14]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.6075]
_cell_length_b [6.6371]
_cell_length_c [6.7887]
_cell_a... | [0.215,0.972,0.65,0.826,0.845,0.999,0.451,0.828,0.817,0.903,0.698,0.994,0.85,0.621,0.872,0.654,0.73,0.672,0.518,0.458,1.0,0.841,0.74,0.722,0.681,0.665,0.636,0.614,0.594,0.593,0.583,0.564,0.557,0.546,0.545,0.536,0.535,0.528,0.513,0.513] |
COD | 1560972 | 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 [Pmna]
_cell_length_a [12.9440]
_cell_length_b [8.7420]
_cell_length_c [8.9870]
_cel... | [0.273,0.477,0.316,0.416,0.675,0.714,0.345,0.745,0.676,0.749,0.868,0.446,0.581,0.268,0.219,0.338,0.657,0.401,0.75,0.485,1.0,0.499,0.466,0.403,0.383,0.353,0.335,0.328,0.32,0.312,0.311,0.31,0.276,0.276,0.271,0.257,0.237,0.233,0.227,0.223] |
COD | 2204815 | Al15Ce2Ru3 | data_[Ce8Al60Ru12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Al 1.6100 1.2500 0.6750
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [P6_3/mcm]
_cell_length_a [13.1220]
_cell_length_b [13.1220]
_cell_length_c [9.0... | [0.35,0.44,0.73,0.71,0.948,0.603,0.932,0.382,0.854,0.723,0.937,0.302,0.749,0.637,0.557,0.788,0.65,0.769,0.283,0.588,1.0,0.822,0.558,0.404,0.393,0.274,0.185,0.183,0.176,0.144,0.125,0.123,0.116,0.109,0.109,0.088,0.08,0.072,0.072,0.068] |
COD | 2015404 | GdH4NO12P4 | data_[Gd4P16H16N4O48]
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
H 2.2000 0.2500 0.0000
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 [... | [0.596,0.392,0.509,0.885,0.929,0.987,0.645,0.816,0.652,0.906,0.622,0.687,0.357,0.315,0.588,0.44,0.312,0.938,0.908,0.77,1.0,0.959,0.919,0.875,0.703,0.63,0.596,0.578,0.558,0.541,0.521,0.521,0.478,0.474,0.466,0.461,0.436,0.42,0.41,0.404] |
COD | 2017316 | BaEr2Se4 | data_[Ba4Er8Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Er 1.2400 1.7500 1.0300
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.6280]
_cell_length_b [4.1398]
_cell_length_c [14.9530]
... | [0.156,0.314,0.643,0.264,0.769,0.665,0.566,0.649,0.898,0.877,0.308,0.789,0.321,0.896,0.881,0.477,0.937,0.729,0.613,0.763,1.0,0.402,0.353,0.299,0.279,0.231,0.218,0.199,0.187,0.173,0.167,0.161,0.157,0.134,0.127,0.125,0.118,0.11,0.106,0.103] |
COD | 4124694 | Ca2MgO7Si2 | data_[Ca4Mg2Si4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Mg 1.3100 1.5000 0.8600
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-42_1m]
_cell_length_a [7.8346]
_cell_length_b [7... | [0.438,0.683,0.968,0.869,0.494,0.738,0.622,0.803,0.625,0.576,0.282,0.894,0.856,0.854,0.855,0.515,0.548,0.403,0.654,0.842,1.0,0.637,0.323,0.301,0.287,0.285,0.261,0.228,0.225,0.222,0.202,0.194,0.175,0.174,0.169,0.142,0.142,0.12,0.118,0.114] |
COD | 2103459 | CrK2O12P3Ti | data_[K8Ti4.0Cr4P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ti 1.5400 1.4000 0.8517
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length... | [0.32,0.32,0.38,0.38,0.716,0.716,0.825,0.825,0.596,0.596,0.707,0.953,0.953,0.733,0.733,0.644,0.644,0.503,0.635,0.503,1.0,0.975,0.626,0.624,0.489,0.489,0.474,0.467,0.46,0.457,0.425,0.412,0.406,0.405,0.4,0.397,0.388,0.372,0.368,0.367] |
COD | 1529274 | CaGd2O16W4 | data_[Ca1Gd2W4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Gd 1.2000 1.8000 1.0750
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [7.3392]
_cell_length_b [11.424... | [0.571,0.522,0.793,0.784,0.908,0.348,0.803,0.842,0.895,0.42,0.42,0.898,0.898,0.668,0.668,0.444,0.317,0.321,0.725,0.642,1.0,0.979,0.624,0.514,0.495,0.411,0.409,0.398,0.36,0.296,0.284,0.236,0.228,0.196,0.182,0.102,0.101,0.101,0.098,0.093] |
COD | 2014791 | AlGeLi | data_[Li4Al4Ge4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Al 1.6100 1.2500 0.6750
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.1370]
_cell_length_b [6.1370]
_cell_length_c [6.1370]
_c... | [0.67,0.279,0.737,0.573,0.905,0.905,0.573,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,1.0,0.802,0.365,0.238,0.214,0.163,0.127,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100] |
COD | 2102084 | CuH20N2O14S2 | data_[Cu2H40S4N4O28]
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
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 ... | [0.336,0.527,0.42,0.234,0.242,0.656,0.458,0.489,0.922,0.326,0.539,0.76,0.465,0.789,0.474,0.548,0.236,0.7,0.384,0.289,1.0,0.852,0.778,0.696,0.385,0.377,0.36,0.348,0.347,0.344,0.342,0.34,0.336,0.332,0.319,0.296,0.285,0.281,0.275,0.272] |
COD | 2243590 | IOTl3 | data_[Tl6I2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [7.1512]
_cell_length_b [7.1512]
_cell_length_c [6.3639]
_ce... | [0.32,0.747,0.427,0.663,0.99,0.73,0.772,0.567,0.32,0.915,0.663,0.915,0.93,0.974,0.591,0.615,0.159,0.592,0.73,0.914,1.0,0.724,0.667,0.663,0.57,0.493,0.424,0.206,0.193,0.133,0.133,0.12,0.025,0.019,0.013,0.013,0.012,0.011,0.011,0.01] |
COD | 2204347 | CN2Sr | data_[Sr3C3N6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.9732]
_cell_length_b [3.9732]
_cell_length_c [15.0280]
_cell_... | [0.811,0.61,0.968,0.953,0.548,0.595,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,1.0,0.517,0.406,0.374,0.233,0.196,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100] |
COD | 2104145 | Ca2GeO4 | data_[Ca8Ge4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.3919]
_cell_length_b [6.7800]
_cell_length_c [5.2424]
_ce... | [0.601,0.36,0.609,0.292,0.589,0.759,0.408,0.951,0.517,0.556,0.629,0.173,0.349,0.817,0.988,0.955,0.519,0.854,0.879,0.841,1.0,0.43,0.328,0.302,0.266,0.244,0.219,0.216,0.208,0.197,0.165,0.162,0.142,0.14,0.138,0.13,0.128,0.12,0.119,0.111] |
COD | 2103605 | KN3O4 | data_[K4N12O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
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 [6.6162]
_cell_length_b [9.2831]
_cell_length_c [9.1127]
_cell... | [0.467,0.517,0.212,0.254,0.475,0.371,0.4,0.351,0.472,0.334,0.371,0.533,0.897,0.507,0.412,0.366,0.536,0.613,0.368,0.806,1.0,0.658,0.523,0.515,0.424,0.326,0.316,0.301,0.293,0.289,0.248,0.248,0.224,0.221,0.201,0.177,0.174,0.161,0.16,0.156] |
COD | 1560912 | 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 [8.7880]
_cell_length_b [8.9050]
_cell_length_c [12.8700]
_c... | [0.272,0.224,0.57,0.57,0.523,0.669,0.669,0.468,0.477,0.477,0.636,0.472,0.895,0.913,0.817,0.472,0.68,0.413,0.6,0.973,1.0,0.89,0.739,0.662,0.617,0.564,0.551,0.547,0.505,0.483,0.457,0.398,0.373,0.369,0.368,0.357,0.343,0.333,0.314,0.314] |
COD | 2013421 | H6N2O11U | data_[U4N8O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
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 [7.1797]
_cell_length_b [8.9540]
_cell_length_c [14.3010]
_cell... | [0.446,0.178,0.291,0.28,0.22,0.333,0.261,0.211,0.381,0.44,0.44,0.472,0.352,0.213,0.472,0.18,0.711,0.579,0.425,0.554,1.0,0.932,0.84,0.796,0.778,0.697,0.696,0.627,0.607,0.56,0.549,0.548,0.524,0.522,0.501,0.48,0.464,0.46,0.449,0.44] |
COD | 2105134 | CCu2O5 | data_[Cu8C4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
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 [3.1205]
_cell_length_b [11.9873]
_cell_length_c [9.2363]
_ce... | [0.668,0.668,0.196,0.196,0.196,0.196,0.728,0.728,0.668,0.668,0.196,0.196,0.196,0.81,0.81,0.665,0.691,0.691,0.665,0.665,1.0,0.996,0.776,0.772,0.769,0.764,0.644,0.631,0.543,0.539,0.53,0.526,0.51,0.405,0.391,0.371,0.37,0.364,0.362,0.332] |
COD | 1560922 | 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 [12.9800]
_cell_length_b [8.6980]
_cell_length_c [8.9480]
_cel... | [0.274,0.418,0.318,0.678,0.478,0.753,0.716,0.583,0.893,0.746,0.345,0.674,0.488,0.571,0.616,0.506,0.339,0.4,0.58,0.414,1.0,0.942,0.934,0.639,0.631,0.536,0.484,0.477,0.445,0.443,0.41,0.39,0.376,0.366,0.325,0.315,0.312,0.3,0.295,0.291] |
COD | 2300489 | H4Na2O6W | data_[Na16H32W8O48]
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
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [8.4390]
_cell_length_b [10.559... | [0.142,0.275,0.608,0.3,0.476,0.313,0.234,0.372,0.496,0.334,0.611,0.789,0.235,0.772,0.344,0.971,0.54,0.755,0.563,0.646,1.0,0.731,0.665,0.651,0.62,0.617,0.601,0.548,0.531,0.48,0.477,0.469,0.465,0.398,0.384,0.372,0.37,0.357,0.351,0.35] |
COD | 2010770 | BHO2 | data_[B12H12O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.7580]
_cell_length_b [8.8440]
_cell_length_c [7.0750]
_cel... | [0.267,0.458,0.575,0.548,0.236,0.48,0.815,0.617,0.53,0.633,0.652,0.547,0.412,0.961,0.397,0.46,0.564,0.719,0.267,0.773,1.0,0.358,0.333,0.309,0.277,0.248,0.187,0.167,0.165,0.15,0.149,0.135,0.127,0.122,0.118,0.114,0.114,0.114,0.113,0.111] |
COD | 7036118 | CsGdMo2O8 | data_[Cs2Gd2Mo4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Gd 1.2000 1.8000 1.0750
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [9.5289]
_cell_length_b [5.08... | [0.243,0.412,0.517,0.517,0.601,0.601,0.419,0.495,0.662,0.548,0.447,0.447,0.431,0.876,0.877,0.83,0.83,0.876,0.714,0.714,1.0,0.749,0.564,0.49,0.466,0.409,0.392,0.379,0.37,0.354,0.334,0.314,0.301,0.258,0.239,0.232,0.228,0.227,0.227,0.209] |
COD | 2230982 | AlK2O12P3Sn | data_[K8Al4Sn4P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Al 1.6100 1.2500 0.6750
Sn 1.9600 1.4500 0.8300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a... | [0.32,0.32,0.38,0.38,0.716,0.716,0.503,0.503,0.557,0.733,0.597,0.733,0.954,0.597,0.954,0.536,0.536,0.644,0.644,0.826,1.0,0.945,0.557,0.548,0.386,0.377,0.358,0.356,0.334,0.321,0.316,0.316,0.314,0.31,0.304,0.292,0.282,0.277,0.271,0.27] |
COD | 2010577 | BiISe | data_[Bi4Se4I4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
Se 2.5500 1.1500 1.0133
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.6967]
_cell_length_b [4.2205]
_cell_length_c [10.5740]
_cel... | [0.227,0.321,0.745,0.303,0.788,0.376,0.631,0.46,0.443,0.69,0.628,0.49,0.803,0.734,0.447,0.767,0.722,0.975,0.844,0.386,1.0,0.702,0.461,0.382,0.311,0.305,0.27,0.268,0.263,0.208,0.196,0.195,0.177,0.171,0.171,0.157,0.155,0.155,0.154,0.153] |
COD | 2016693 | FO3ScTe | data_[Sc8Te8O24F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnna]
_cell_length_a [5.7740]
_cell_length_b [22.062... | [0.746,0.361,0.089,0.944,0.65,0.969,0.307,0.781,0.184,0.543,0.554,0.724,0.83,0.867,0.931,0.98,0.824,0.79,0.952,0.589,1.0,0.613,0.584,0.512,0.465,0.46,0.46,0.44,0.369,0.355,0.32,0.307,0.298,0.281,0.278,0.275,0.268,0.251,0.237,0.23] |
COD | 2013735 | K4P2S9V | data_[K16V4P8S36]
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
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [19.3587]
_cell_length_b [6.7658... | [0.688,0.373,0.373,0.345,0.345,0.57,0.57,0.662,0.662,0.367,0.585,0.367,0.585,0.708,0.708,0.792,0.34,0.792,0.698,0.34,1.0,0.564,0.546,0.543,0.538,0.48,0.466,0.435,0.435,0.402,0.397,0.395,0.388,0.385,0.383,0.381,0.374,0.374,0.374,0.37] |
COD | 2016696 | Ce20Mg19Zn81 | data_[Ce80Mg76Zn324]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Mg 1.3100 1.5000 0.8600
Zn 1.6500 1.3500 0.8800
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [21.1979]
_cell_length_b [21.1979]
_cell_length_c [21.1... | [0.493,0.672,0.471,0.672,0.63,0.493,0.933,0.846,0.79,0.837,0.385,0.947,0.566,0.906,0.974,0.823,0.242,0.955,0.809,0.564,1.0,0.911,0.761,0.465,0.328,0.273,0.269,0.249,0.239,0.229,0.192,0.188,0.187,0.177,0.177,0.167,0.157,0.154,0.146,0.142] |
COD | 2242783 | Ca2O8Te3 | data_[Ca24Te36O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [18.7368]
_cell_length_b [6.8399]
_cell_length_c [18.5652]
... | [0.32,0.264,0.535,0.483,0.881,0.89,0.236,0.98,0.892,0.578,0.927,0.874,0.509,0.43,0.3,0.761,0.691,0.521,0.544,0.907,1.0,0.437,0.341,0.234,0.182,0.158,0.157,0.136,0.135,0.134,0.113,0.113,0.112,0.108,0.093,0.092,0.077,0.073,0.072,0.071] |
COD | 2019711 | Br6Si2 | data_[Si4Br12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.6327]
_cell_length_b [11.4385]
_cell_length_c [7.5069]
_cell_angle_alpha [90.0000]
_cell... | [0.526,0.743,0.391,0.278,0.549,0.361,0.755,0.722,0.954,0.521,0.694,0.587,0.727,0.57,0.906,0.879,0.826,0.783,0.8,0.87,1.0,0.75,0.712,0.672,0.584,0.577,0.461,0.412,0.409,0.361,0.343,0.339,0.309,0.267,0.25,0.165,0.157,0.156,0.13,0.122] |
COD | 1560818 | 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 [8.7170]
_cell_length_b [8.8810]
_cell_length_c [12.9140]
_c... | [0.27,0.275,0.341,0.272,0.344,0.673,0.573,0.569,0.466,0.525,0.524,0.668,0.46,0.476,0.667,0.633,0.473,0.915,0.706,0.675,1.0,0.717,0.697,0.609,0.588,0.577,0.567,0.516,0.513,0.511,0.479,0.471,0.459,0.431,0.387,0.383,0.381,0.37,0.365,0.363] |
COD | 2213598 | O6TeY2 | data_[Y8Te4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.2456]
_cell_length_b [9.0361]
_cell_length_c [9.9312]
... | [0.38,0.61,0.306,0.306,0.605,0.605,0.551,0.846,0.551,0.372,0.372,0.387,0.592,0.799,0.592,0.52,0.736,0.736,0.675,0.675,1.0,0.877,0.769,0.721,0.687,0.678,0.607,0.599,0.597,0.591,0.586,0.573,0.531,0.506,0.484,0.457,0.438,0.429,0.425,0.412] |
COD | 3500059 | O4PdS | data_[Pd2S4O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pd 2.2000 1.4000 0.8462
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.7353]
_cell_length_b [4.9481]
_cell_length_c [4.9466]
_cell_... | [0.283,0.403,0.522,0.53,0.404,0.799,0.744,0.642,0.581,0.256,0.424,0.816,0.54,0.439,0.509,0.723,0.536,0.656,0.665,0.674,1.0,0.848,0.746,0.666,0.65,0.548,0.531,0.437,0.404,0.403,0.401,0.391,0.379,0.365,0.333,0.315,0.306,0.302,0.272,0.271] |
COD | 2214415 | H10MnN4O8S2 | data_[Mn1H10S2N4O8]
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
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 [P-1]
_cell_length_a [5.3... | [0.908,0.944,0.965,0.958,0.71,0.774,0.731,0.571,0.977,0.763,0.792,0.931,0.778,0.909,0.815,0.581,0.978,0.957,0.936,0.845,1.0,0.757,0.635,0.578,0.569,0.535,0.515,0.491,0.489,0.475,0.452,0.446,0.442,0.44,0.436,0.432,0.421,0.4,0.398,0.394] |
COD | 2241746 | Co2FeNa2O12V3 | data_[Na8V12Fe4Co8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
V 1.6300 1.3500 0.7775
Fe 1.8300 1.4000 0.8525
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_... | [0.501,0.659,0.659,0.434,0.643,0.762,0.807,0.813,0.999,0.947,0.621,0.271,0.793,0.368,0.46,0.51,0.687,0.921,0.878,0.237,1.0,0.577,0.397,0.376,0.369,0.297,0.273,0.263,0.263,0.26,0.243,0.23,0.19,0.163,0.154,0.153,0.152,0.152,0.145,0.136] |
COD | 2017701 | H8N2O8Te2W | data_[Te4W2N4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
W 2.3600 1.3500 0.7667
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [6.4430]
_cell_length_b [6.8830]
... | [0.154,0.492,0.338,0.492,0.338,0.694,0.677,0.694,0.591,0.682,0.346,0.591,0.682,0.346,0.635,0.743,0.686,0.429,0.743,0.429,1.0,0.575,0.526,0.504,0.498,0.48,0.451,0.436,0.428,0.407,0.406,0.378,0.357,0.352,0.348,0.336,0.335,0.321,0.315,0.314] |
COD | 1560954 | 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 [8.7570]
_cell_length_b [8.9830]
_cell_length_c [13.0260]
_c... | [0.267,0.462,0.339,0.273,0.567,0.342,0.518,0.564,0.271,0.903,0.519,0.662,0.467,0.627,0.225,0.698,0.473,0.669,0.882,0.648,1.0,0.713,0.538,0.488,0.435,0.433,0.406,0.399,0.395,0.382,0.342,0.342,0.326,0.325,0.303,0.296,0.286,0.284,0.282,0.281] |
COD | 2217765 | O3PbTe | data_[Te24Pb24O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [26.5550]
_cell_length_b [4.5930]
_cell_length_c [17.9580]
... | [0.155,0.747,0.556,0.829,0.587,0.347,0.855,0.312,0.968,0.589,0.623,0.423,0.783,0.904,0.904,0.695,0.476,0.865,0.719,0.662,1.0,0.814,0.643,0.367,0.344,0.337,0.251,0.219,0.195,0.187,0.178,0.166,0.163,0.159,0.133,0.124,0.111,0.097,0.095,0.094] |
COD | 2224865 | Cl2H10O10U2 | data_[U8Cl8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
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 [10.7120]
_cell_length_b [6.1212]
_cell_length_c [19.7642]
_c... | [0.674,0.332,0.841,0.474,0.683,0.726,0.309,0.491,0.359,0.475,0.278,0.577,0.792,0.45,0.339,0.508,0.956,0.535,0.251,0.185,1.0,0.971,0.884,0.765,0.726,0.726,0.712,0.708,0.693,0.677,0.669,0.658,0.647,0.6,0.595,0.59,0.589,0.562,0.561,0.49] |
COD | 2017545 | CO3Tl2 | data_[Tl8C4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.0200]
_cell_length_b [5.1500]
_cell_length_c [7.1980]
_cell... | [0.351,0.886,0.391,0.733,0.761,0.465,0.35,0.836,0.692,0.617,0.628,0.333,0.739,0.503,0.84,0.48,0.667,0.588,0.935,0.451,1.0,0.691,0.507,0.362,0.278,0.199,0.174,0.161,0.161,0.112,0.092,0.07,0.065,0.059,0.057,0.044,0.044,0.038,0.036,0.029] |
COD | 2018813 | C19Cl15 | data_[C76Cl60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.7180]
_cell_length_b [11.5420]
_cell_length_c [17.9460]
_cell_angle_alpha [90.0000]
_cel... | [0.291,0.36,0.758,0.556,0.511,0.461,0.289,0.504,0.787,0.46,0.277,0.539,0.61,0.454,0.446,0.228,0.597,0.556,0.925,0.389,1.0,0.834,0.695,0.604,0.553,0.515,0.501,0.362,0.34,0.318,0.311,0.3,0.283,0.26,0.253,0.243,0.211,0.21,0.207,0.205] |
COD | 1557209 | BrCsF4 | data_[Cs4Br4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Br 2.9600 1.1500 0.8825
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [5.5075]
_cell_length_b [6.7890]
_cell_length_c [12.2572]
_ce... | [0.549,0.695,0.334,0.841,0.906,0.856,0.579,0.997,0.926,0.932,0.671,0.966,0.86,0.988,0.58,0.6,0.849,0.611,0.886,0.588,1.0,0.939,0.876,0.833,0.734,0.695,0.629,0.571,0.561,0.552,0.452,0.365,0.333,0.2,0.119,0.091,0.08,0.078,0.072,0.051] |
COD | 2108614 | AlCuKO8P2 | data_[K4Al4Cu4P8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Al 1.6100 1.2500 0.6750
Cu 1.9000 1.3500 0.8200
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... | [0.406,0.43,0.237,0.452,0.355,0.699,0.863,0.431,0.685,0.897,0.984,0.327,0.794,0.883,0.304,0.453,0.437,0.218,0.953,0.445,1.0,0.887,0.693,0.567,0.507,0.454,0.411,0.403,0.364,0.333,0.32,0.307,0.305,0.304,0.296,0.287,0.279,0.276,0.272,0.257] |
COD | 2217729 | Mg2NaO10V3 | data_[Na2Mg4V6O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mg 1.3100 1.5000 0.8600
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.7369]
_cell_length_b [6.7553]... | [0.325,0.329,0.746,0.31,0.709,0.609,0.596,0.802,0.731,0.741,0.363,0.703,0.309,0.616,0.651,0.85,0.451,0.506,0.654,0.772,1.0,0.778,0.606,0.557,0.555,0.542,0.532,0.531,0.478,0.459,0.388,0.385,0.382,0.381,0.365,0.339,0.33,0.33,0.327,0.312] |
COD | 2209159 | GeO3Pb | data_[Ge18Pb18O54]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [15.5982]
_cell_length_b [15.5982]
_cell_length_c [7.2959]
_... | [0.381,0.297,0.605,0.445,0.633,0.633,0.803,0.938,0.567,0.736,0.348,0.652,0.618,0.542,0.334,0.971,0.597,0.801,0.774,0.832,1.0,0.802,0.541,0.52,0.417,0.401,0.391,0.293,0.284,0.273,0.271,0.27,0.262,0.261,0.25,0.248,0.217,0.208,0.204,0.202] |
COD | 2219454 | AsCaCuHO5 | data_[Ca4Cu4As4H4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Cu 1.9000 1.3500 0.8200
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 [P2_12_12_1]
_cell_le... | [0.548,0.366,0.688,0.688,0.771,0.75,0.368,0.516,0.669,0.336,0.988,0.336,0.646,0.646,0.674,0.674,0.538,0.783,0.905,0.391,1.0,0.791,0.698,0.692,0.61,0.593,0.553,0.489,0.423,0.374,0.372,0.368,0.363,0.359,0.356,0.35,0.307,0.279,0.251,0.245] |
COD | 2201258 | ClS6SiSm3 | data_[Sm24Si8S48Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Si 1.9000 1.1000 0.5400
S 2.5800 1.0000 0.8800
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.3000]
_cell_length_b [10... | [0.322,0.463,0.387,0.521,0.511,0.372,0.246,0.409,0.862,0.611,0.508,0.4,0.406,0.49,0.312,0.501,0.964,0.455,0.258,0.573,1.0,0.61,0.571,0.477,0.423,0.396,0.39,0.347,0.314,0.293,0.271,0.262,0.252,0.251,0.235,0.207,0.179,0.178,0.168,0.167] |
COD | 2235570 | Co2O11Se2V2 | data_[V4Co4Se4O22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Co 1.8800 1.3500 0.7683
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.7913]
_cell_length_b [8.86... | [0.698,0.664,0.776,0.387,0.739,0.334,0.4,0.64,0.321,0.674,0.683,0.615,0.603,0.616,0.405,0.708,0.63,0.686,0.24,0.665,1.0,0.701,0.616,0.61,0.61,0.596,0.576,0.571,0.526,0.425,0.37,0.366,0.351,0.34,0.329,0.32,0.32,0.297,0.286,0.269] |
COD | 2216998 | H16Ni3O16P2 | data_[Ni6P4H32O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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/m]
_cell_length_a [9.9630]
_cell_length_b [13.2250... | [0.491,0.94,0.9,0.942,0.952,0.438,0.619,0.623,0.814,0.566,0.867,0.446,0.254,0.575,0.843,0.445,0.633,0.698,0.384,0.126,1.0,0.955,0.649,0.611,0.595,0.578,0.553,0.514,0.475,0.468,0.46,0.45,0.438,0.418,0.414,0.397,0.393,0.375,0.347,0.281] |
COD | 2104366 | ClCu2H3O3 | data_[Cu8H12Cl4O12]
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
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 [6.1226]
_cell_length_b [6.8... | [0.763,0.764,0.442,0.626,0.535,0.532,0.954,0.442,0.218,0.784,0.917,0.58,0.51,0.329,0.754,0.442,0.36,0.682,0.754,0.682,1.0,0.915,0.724,0.687,0.641,0.639,0.62,0.52,0.507,0.501,0.477,0.475,0.469,0.469,0.455,0.449,0.445,0.445,0.441,0.436] |
COD | 2200085 | Eu2O15P4Si | data_[Eu4Si2P8O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
Si 1.9000 1.1000 0.5400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12]
_cell_length_a [7.0560]
_cell_length_b [16... | [0.383,0.747,0.577,0.287,0.577,0.241,0.429,0.28,0.335,0.738,0.214,0.744,0.76,0.711,0.711,0.356,0.764,0.764,0.848,0.467,1.0,0.583,0.5,0.49,0.483,0.458,0.445,0.438,0.422,0.411,0.38,0.336,0.334,0.307,0.306,0.296,0.276,0.267,0.258,0.25] |
COD | 2104767 | 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 [7.9264]
_cell_length_b [8.2922]
_cell_length_c [5.8892]
_cel... | [0.485,0.701,0.793,0.238,0.38,0.324,0.416,0.972,0.553,0.414,0.727,0.567,0.516,0.474,0.65,0.859,0.53,0.749,0.661,0.423,1.0,0.842,0.551,0.464,0.404,0.399,0.366,0.365,0.323,0.299,0.299,0.286,0.283,0.279,0.256,0.253,0.25,0.249,0.238,0.236] |
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... | [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 | 2200377 | Eu2S4Si | data_[Eu4Si2S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
Si 1.9000 1.1000 0.5400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.5240]
_cell_length_b [6.5910]
_cell_length_c [8.2050]
_ce... | [0.49,0.3,0.619,0.341,0.517,0.443,0.341,0.374,0.819,0.374,0.396,0.678,0.396,0.608,0.583,0.511,0.677,0.218,0.608,0.32,1.0,0.787,0.769,0.705,0.696,0.686,0.627,0.579,0.526,0.485,0.47,0.468,0.468,0.459,0.417,0.404,0.399,0.387,0.377,0.341] |
COD | 1560964 | 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 [8.7595]
_cell_length_b [8.9946]
_cell_length_c [13.0230]
_c... | [0.267,0.339,0.341,0.462,0.566,0.518,0.518,0.564,0.273,0.271,0.474,0.902,0.664,0.697,0.901,0.628,0.258,0.668,0.672,0.671,1.0,0.573,0.531,0.524,0.499,0.496,0.461,0.447,0.436,0.386,0.355,0.314,0.311,0.309,0.29,0.289,0.28,0.278,0.265,0.261] |
COD | 2104045 | 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 [5.2967]
_cell_length_b [6.510... | [0.742,0.732,0.33,0.626,0.624,0.828,0.627,0.861,0.831,0.827,0.927,0.735,0.85,0.701,0.682,0.402,0.743,0.398,0.683,0.341,1.0,0.941,0.896,0.713,0.67,0.642,0.632,0.603,0.583,0.581,0.578,0.572,0.561,0.545,0.539,0.519,0.502,0.496,0.478,0.478] |
COD | 2017663 | As2O6Zn3 | data_[Zn12As8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.2438]
_cell_length_b [5.1781]
_cell_length_c [15.8222]
... | [0.552,0.925,0.464,0.592,0.604,0.456,0.257,0.656,0.578,0.816,0.404,0.651,0.305,0.352,0.515,0.951,0.987,0.794,0.862,0.757,1.0,0.824,0.803,0.691,0.661,0.624,0.579,0.566,0.46,0.449,0.396,0.385,0.384,0.376,0.372,0.326,0.322,0.316,0.303,0.273] |
COD | 2233890 | C4OS5 | data_[C8S10O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [Pc]
_cell_length_a [3.9638]
_cell_length_b [11.0211]
_cell_length_c [8.8323]
_cell_ang... | [0.3,0.27,0.3,0.646,0.357,0.379,0.273,0.531,0.47,0.273,0.646,0.565,0.402,0.402,0.394,0.552,0.708,0.565,0.551,0.594,1.0,0.94,0.723,0.478,0.464,0.449,0.354,0.345,0.343,0.309,0.308,0.306,0.306,0.299,0.294,0.283,0.276,0.271,0.265,0.264] |
COD | 2218561 | B5Ca3La3O15 | data_[Ca6La6B10O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
La 1.1000 1.9500 1.1720
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [10.5300]
_cell_length_b [10... | [0.545,0.677,0.506,0.394,0.287,0.678,0.48,0.495,0.545,0.216,0.872,0.378,0.439,0.623,0.439,0.187,0.506,0.287,0.678,0.834,1.0,0.805,0.743,0.738,0.554,0.544,0.531,0.53,0.526,0.508,0.468,0.453,0.439,0.419,0.403,0.4,0.4,0.392,0.386,0.347] |
COD | 2012558 | MnP2Rb2S6 | data_[Rb4Mn2P4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.1570]
_cell_length_b [12.3... | [0.867,0.674,0.367,0.812,0.48,0.322,0.377,0.426,0.408,0.625,0.683,0.463,0.684,0.463,0.643,0.45,0.895,0.695,0.559,0.846,1.0,0.78,0.718,0.654,0.589,0.571,0.523,0.464,0.458,0.445,0.413,0.392,0.373,0.353,0.353,0.311,0.306,0.305,0.285,0.279] |
COD | 2243989 | O8SnTe3 | data_[Sn8Te24O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ia-3]
_cell_length_a [11.1574]
_cell_length_b [11.1574]
_cell_length_c [11.1574]
... | [0.635,0.946,0.511,0.677,0.797,0.995,0.909,0.982,0.649,0.42,0.995,0.934,0.691,0.691,0.649,0.909,0.897,0.25,0.885,0.934,1.0,0.638,0.603,0.075,0.063,0.061,0.054,0.052,0.05,0.046,0.036,0.031,0.028,0.026,0.023,0.02,0.015,0.005,0.004,0.0] |
COD | 2234914 | Ba2H6MnO16P4 | data_[Ba4Mn2P8H12O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Mn 1.5500 1.4000 0.6483
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 [P2_1/c]
_cell_length_... | [0.504,0.366,0.457,0.771,0.573,0.381,0.663,0.346,0.613,0.269,0.605,0.387,0.53,0.381,0.911,0.982,0.437,0.299,0.524,0.286,1.0,0.869,0.867,0.776,0.706,0.68,0.637,0.628,0.622,0.596,0.592,0.585,0.573,0.572,0.568,0.546,0.528,0.51,0.483,0.483] |
COD | 2022881 | CsI4 | data_[Cs4I16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.6370]
_cell_length_b [8.6017]
_cell_length_c [10.4967]
_cell_angle_alpha [90.0000]
_cell... | [0.302,0.439,0.398,0.448,0.483,0.645,0.599,0.997,0.645,0.812,0.717,0.754,0.826,0.761,0.621,0.682,0.853,0.794,0.781,0.38,1.0,0.646,0.634,0.627,0.604,0.581,0.581,0.482,0.458,0.445,0.44,0.439,0.432,0.416,0.41,0.403,0.378,0.365,0.353,0.343] |
COD | 2010849 | CeK9P4S16 | data_[K36Ce4P16S64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ce 1.1200 1.8500 1.0800
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [20.2420]
_cell_length_b [9.788... | [0.783,0.916,0.612,0.646,0.641,0.626,0.75,0.338,0.809,0.58,0.989,0.822,0.426,0.847,0.97,0.911,0.828,0.303,0.703,0.872,1.0,0.968,0.922,0.904,0.895,0.888,0.815,0.806,0.804,0.802,0.738,0.719,0.719,0.686,0.686,0.686,0.682,0.682,0.681,0.681] |
COD | 2017847 | B2Mg5O10Ti | data_[Mg10Ti2B4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Ti 1.5400 1.4000 0.8517
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [9.2636]
_cell_length_b [12.29... | [0.16,0.689,0.835,0.916,0.882,0.927,0.856,0.08,0.733,0.947,0.758,0.932,0.936,0.923,0.395,0.44,0.763,0.877,0.779,0.972,1.0,0.493,0.404,0.34,0.282,0.211,0.188,0.118,0.117,0.111,0.107,0.096,0.081,0.075,0.075,0.061,0.05,0.049,0.044,0.037] |
COD | 2009102 | Ag5IO7P2 | data_[Ag20P8I4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
P 2.1900 1.0000 0.5500
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [7.7920]
_cell_length_b [9... | [0.461,0.414,0.414,0.34,0.34,0.359,0.359,0.518,0.663,0.589,0.474,0.478,0.478,0.676,0.407,0.344,0.344,0.407,0.335,0.347,1.0,0.951,0.935,0.839,0.818,0.682,0.661,0.626,0.612,0.532,0.518,0.462,0.458,0.437,0.436,0.433,0.427,0.423,0.372,0.346] |
COD | 2244220 | C2Cl2CoO4Rb2 | data_[Rb4Co2C4Cl4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Co 1.8800 1.3500 0.7683
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 [Immm]
_cell_length_a ... | [0.591,0.723,0.597,0.862,0.587,0.544,0.884,0.932,0.711,0.3,0.873,0.915,0.848,0.959,0.578,0.967,0.908,0.913,0.988,0.913,1.0,0.599,0.52,0.479,0.444,0.394,0.333,0.32,0.283,0.282,0.244,0.21,0.185,0.18,0.144,0.114,0.113,0.103,0.093,0.093] |
COD | 2243250 | H2O4S2Sr | data_[Sr2H4S4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.6858]
_cell_length_b [5.9178]
_c... | [0.316,0.647,0.283,0.559,0.502,0.46,0.35,0.796,0.447,0.311,0.825,0.403,0.639,0.75,0.341,0.73,0.494,0.332,0.546,0.603,1.0,0.572,0.516,0.505,0.485,0.456,0.446,0.446,0.438,0.4,0.394,0.389,0.387,0.385,0.373,0.373,0.366,0.361,0.357,0.356] |
COD | 1556408 | BrF4Rb | data_[Rb4Br4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Br 2.9600 1.1500 0.8825
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [6.2991]
_cell_length_b [6.2991]
_cell_length_c [11.4659]
_... | [0.578,0.577,0.36,0.921,0.951,0.722,0.754,0.57,0.913,0.624,0.924,0.281,0.976,0.969,0.892,0.346,0.625,0.883,-100,-100,1.0,0.807,0.649,0.594,0.528,0.239,0.234,0.067,0.056,0.043,0.034,0.029,0.023,0.009,0.005,0.002,0.001,0.0,-100,-100] |
COD | 2218322 | BH6LiMgO11P2 | data_[Li6Mg6B6P12H24O66]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mg 1.3100 1.5000 0.8600
B 2.0400 0.8500 0.4100
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_... | [0.366,0.703,0.308,0.338,0.626,0.497,0.771,0.637,0.498,0.94,0.242,0.832,0.741,0.328,0.832,0.351,0.136,0.801,0.467,0.529,1.0,0.636,0.604,0.595,0.511,0.486,0.469,0.426,0.384,0.374,0.363,0.346,0.345,0.342,0.337,0.308,0.305,0.255,0.248,0.247] |
COD | 1560824 | 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 [8.7200]
_cell_length_b [8.8840]
_cell_length_c [12.9140]
_c... | [0.27,0.275,0.341,0.272,0.344,0.572,0.673,0.466,0.525,0.569,0.524,0.46,0.667,0.226,0.476,0.633,0.473,0.915,0.667,0.481,1.0,0.656,0.605,0.559,0.543,0.511,0.485,0.474,0.453,0.452,0.428,0.405,0.383,0.378,0.372,0.342,0.328,0.323,0.319,0.316] |
COD | 2203586 | C15Cl8O | data_[C120Cl64O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [Cmce]
_cell_length_a [22.9790]
_cell_length_b [8.7180]
_cell_length_c [15.6970]
_c... | [0.213,0.819,0.306,0.522,0.514,0.56,0.866,0.361,0.863,0.455,0.794,0.474,0.255,0.589,0.937,0.346,0.969,0.752,0.395,0.574,1.0,0.914,0.866,0.604,0.487,0.311,0.289,0.274,0.207,0.187,0.176,0.173,0.161,0.156,0.153,0.15,0.141,0.127,0.125,0.124] |
COD | 2216090 | H4I3NPb | data_[H16Pb4I12N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Pb 2.3300 1.8000 1.1225
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.3029]
_cell_length_b [4.7411... | [0.191,0.87,0.302,0.449,0.924,0.899,0.387,0.468,0.918,0.356,0.703,0.483,0.952,0.416,0.433,0.41,0.437,0.457,0.531,0.405,1.0,0.586,0.572,0.532,0.427,0.415,0.402,0.379,0.358,0.303,0.289,0.284,0.282,0.272,0.27,0.259,0.255,0.242,0.219,0.212] |
COD | 2224479 | NaO7P2Sc | data_[Na4Sc4P8O28]
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
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 [8.9044]
_cell_length_b [5.33... | [0.503,0.409,0.722,0.228,0.242,0.349,0.465,0.595,0.699,0.619,0.513,0.493,0.802,0.87,0.698,0.834,0.973,0.806,0.42,0.593,1.0,0.977,0.928,0.897,0.891,0.887,0.664,0.477,0.453,0.433,0.407,0.397,0.397,0.375,0.366,0.35,0.346,0.345,0.34,0.34] |
COD | 2022342 | Ni3Se2 | data_[Ni9Se6]
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 [R32]
_cell_length_a [6.0281]
_cell_length_b [6.0281]
_cell_length_c [7.2488]
_cell_angle_alpha [90.0000]
_cell_an... | [0.744,0.954,0.735,0.863,0.735,0.53,0.333,0.948,0.945,0.954,0.832,0.536,0.536,0.692,0.406,0.832,-100,-100,-100,-100,1.0,0.965,0.905,0.867,0.718,0.641,0.574,0.422,0.419,0.316,0.306,0.205,0.136,0.135,0.111,0.036,-100,-100,-100,-100] |
COD | 1560876 | 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 [12.9690]
_cell_length_b [8.7270]
_cell_length_c [8.9220]
_cel... | [0.273,0.753,0.711,0.871,0.583,0.998,0.675,0.219,0.486,0.345,0.269,0.472,0.571,0.4,0.752,0.539,0.656,0.58,0.593,0.987,1.0,0.54,0.5,0.481,0.462,0.43,0.35,0.35,0.323,0.32,0.311,0.292,0.288,0.286,0.265,0.26,0.244,0.238,0.237,0.231] |
COD | 2221769 | As2K3O14V3 | data_[K12V12As8O56]
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 [Pnma]
_cell_length_a [7.7490]
_cell_length_b [16.560... | [0.39,0.598,0.343,0.394,0.527,0.282,0.524,0.193,0.687,0.273,0.883,0.74,0.665,0.34,0.919,0.409,0.814,0.312,0.975,0.36,1.0,0.882,0.877,0.363,0.302,0.302,0.284,0.257,0.254,0.251,0.248,0.247,0.234,0.206,0.204,0.198,0.195,0.191,0.177,0.171] |
COD | 2204979 | FeGe3La | data_[La2Fe2Ge6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Fe 1.8300 1.4000 0.8525
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [I4mm]
_cell_length_a [4.3660]
_cell_length_b [4.3660]
_cell_length_c [9.9726]
_ce... | [0.503,0.799,0.706,0.379,0.848,0.848,0.754,0.792,0.558,0.77,0.799,0.605,0.706,0.934,0.379,0.784,0.886,0.881,0.881,0.247,1.0,0.814,0.728,0.69,0.506,0.467,0.369,0.339,0.256,0.255,0.246,0.186,0.163,0.148,0.134,0.133,0.107,0.086,0.058,0.014] |
COD | 2201252 | As3Cr2Na3O12 | data_[Na24Cr16As24O96]
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
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [12.1880]
_cell_length_b ... | [0.466,0.627,0.808,0.797,0.383,0.59,0.819,0.892,0.85,0.401,0.84,0.881,-100,-100,-100,-100,-100,-100,-100,-100,1.0,0.754,0.414,0.229,0.112,0.086,0.04,0.035,0.016,0.011,0.006,0.003,-100,-100,-100,-100,-100,-100,-100,-100] |
COD | 4317526 | AsCl3 | data_[As4Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [4.2964]
_cell_length_b [9.4750]
_cell_length_c [11.3310]
_cell_angle_alpha [90.0000]... | [0.459,0.208,0.135,0.785,0.523,0.422,0.467,0.326,0.488,0.586,0.76,0.267,0.493,0.272,0.942,0.351,0.515,0.282,0.501,0.579,1.0,0.855,0.698,0.551,0.516,0.493,0.485,0.465,0.463,0.399,0.39,0.38,0.379,0.371,0.362,0.333,0.323,0.317,0.296,0.295] |
COD | 1529501 | F6K2O6Rb4W2 | data_[K4Rb8W4O12F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Rb 0.8200 2.3500 1.6600
W 2.3600 1.3500 0.7667
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 [... | [0.814,0.448,0.968,0.648,0.814,0.191,0.921,0.49,0.386,0.921,0.997,0.591,0.844,0.775,0.591,0.775,0.386,-100,-100,-100,1.0,0.759,0.517,0.418,0.312,0.18,0.108,0.082,0.073,0.065,0.043,0.041,0.04,0.027,0.025,0.015,0.01,-100,-100,-100] |
COD | 2019918 | As2BaCuO7 | data_[Ba4Cu4As8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Cu 1.9000 1.3500 0.8200
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.7343]
_cell_length_b [8.... | [0.346,0.282,0.576,0.36,0.677,0.876,0.476,0.869,0.474,0.621,0.735,0.782,0.311,0.423,0.672,0.33,0.829,0.29,0.724,0.478,1.0,0.778,0.622,0.383,0.37,0.359,0.337,0.335,0.332,0.331,0.329,0.326,0.318,0.312,0.304,0.295,0.269,0.268,0.253,0.249] |
COD | 2243960 | B2Rh3Sm | data_[Sm1B2Rh3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
B 2.0400 0.8500 0.4100
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [5.4438]
_cell_length_b [5.4438]
_cell_length_c [3.1190]
_ce... | [0.424,0.424,0.766,0.907,0.664,0.365,0.802,0.882,0.907,0.209,0.569,0.802,0.537,0.652,0.652,0.847,0.569,0.209,0.74,0.985,1.0,0.612,0.465,0.462,0.302,0.299,0.193,0.188,0.17,0.109,0.102,0.091,0.021,0.018,0.013,0.012,0.007,0.007,0.006,0.004] |
COD | 2227111 | KO12P4Pr | data_[K2Pr2P8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Pr 1.1300 1.8500 1.0600
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [7.2872]
_cell_length_b [8.4570]
... | [0.309,0.301,0.36,0.325,0.309,0.317,0.301,0.569,0.317,0.461,0.469,0.325,0.587,0.502,0.464,0.554,0.47,0.426,0.299,0.295,1.0,0.943,0.909,0.871,0.855,0.854,0.836,0.791,0.788,0.781,0.778,0.735,0.676,0.658,0.644,0.64,0.609,0.608,0.607,0.602] |
COD | 1560958 | 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 [8.7710]
_cell_length_b [9.0000]
_cell_length_c [13.0470]
_c... | [0.267,0.461,0.338,0.341,0.566,0.518,0.626,0.647,0.901,0.466,0.27,0.9,0.563,0.88,0.377,0.67,0.882,0.258,0.517,1.0,1.0,0.632,0.58,0.486,0.422,0.406,0.374,0.32,0.312,0.312,0.299,0.277,0.275,0.265,0.247,0.246,0.244,0.243,0.243,0.239] |
COD | 2300716 | H4Na2O6W | data_[Na16H32W8O48]
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
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [8.4410]
_cell_length_b [10.569... | [0.275,0.142,0.607,0.313,0.3,0.476,0.234,0.372,0.496,0.333,0.235,0.611,0.789,0.773,0.344,0.54,0.971,0.563,0.755,0.646,1.0,0.96,0.885,0.864,0.843,0.822,0.785,0.74,0.733,0.616,0.615,0.608,0.602,0.525,0.501,0.488,0.471,0.47,0.469,0.453] |
COD | 2102919 | GeNaO5Ta | data_[Na4Ta4Ge4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ta 1.5000 1.4500 0.8200
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.8380]
_cell_length_b [8.... | [0.851,0.867,0.864,0.785,0.903,0.567,0.91,0.963,0.704,0.527,0.651,0.867,0.731,0.777,0.828,0.928,0.769,0.661,0.294,0.647,1.0,0.862,0.794,0.726,0.648,0.635,0.629,0.515,0.502,0.501,0.485,0.325,0.32,0.303,0.296,0.237,0.236,0.232,0.177,0.146] |
COD | 2242166 | BaFeMn2O12P3 | data_[Ba4Mn8Fe4P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Mn 1.5500 1.4000 0.6483
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_... | [0.287,0.734,0.377,0.321,0.665,0.337,0.631,0.472,0.779,0.258,0.857,0.776,0.386,0.612,0.645,0.457,0.633,0.828,0.671,0.868,1.0,0.763,0.743,0.594,0.511,0.491,0.472,0.449,0.449,0.427,0.403,0.392,0.378,0.375,0.375,0.311,0.308,0.305,0.299,0.293] |
COD | 2300739 | GaNd | data_[Nd12Ga12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Ga 1.8100 1.3000 0.7600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [12.3380]
_cell_length_b [12.2710]
_cell_length_c [4.1691]
_cell_angle_alpha [90.0000]
_ce... | [0.227,0.843,0.475,0.769,0.883,0.461,0.582,0.723,0.853,0.461,0.853,0.253,0.713,0.808,0.517,0.765,0.933,0.413,0.713,0.666,1.0,0.701,0.6,0.504,0.474,0.439,0.311,0.282,0.264,0.248,0.236,0.187,0.187,0.171,0.17,0.139,0.122,0.095,0.092,0.085] |
COD | 2014615 | CaGe2O6Zn | data_[Ca4Zn4Ge8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Zn 1.6500 1.3500 0.8800
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.1659]
_cell_length_b [9.0... | [0.566,0.436,0.807,0.981,0.932,0.749,0.71,0.547,0.615,0.954,0.57,0.924,0.573,0.668,0.917,0.992,0.615,0.832,0.954,0.799,1.0,0.929,0.667,0.641,0.631,0.579,0.571,0.485,0.474,0.474,0.458,0.453,0.391,0.372,0.35,0.338,0.323,0.323,0.26,0.231] |
COD | 2237539 | MgO13Te6 | data_[Mg6Te36O78]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [10.1676]
_cell_length_b [10.1676]
_cell_length_c [18.9701]
_... | [0.786,0.284,0.687,0.708,0.992,0.583,0.598,0.793,0.996,0.811,0.903,0.913,0.374,0.671,0.468,0.969,0.756,0.747,0.923,0.544,1.0,0.889,0.747,0.644,0.509,0.371,0.192,0.172,0.165,0.164,0.16,0.154,0.148,0.147,0.138,0.124,0.121,0.111,0.093,0.091] |
COD | 2205401 | H6K2O10SeTe | data_[K8Te4H24Se4O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Te 2.1000 1.4000 1.2933
H 2.2000 0.2500 0.0000
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a ... | [0.375,0.875,0.348,0.789,0.357,0.992,0.542,0.61,0.666,0.653,0.177,0.866,0.368,0.772,0.618,0.657,0.407,0.668,0.836,0.657,1.0,0.949,0.88,0.877,0.86,0.853,0.819,0.816,0.754,0.75,0.748,0.736,0.736,0.734,0.72,0.714,0.71,0.677,0.67,0.656] |
COD | 2241822 | B2BaMnO5 | data_[Ba4Mn4B8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Mn 1.5500 1.4000 0.6483
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 [8.2868]
_cell_length_b [8.65... | [0.382,0.274,0.342,0.394,0.451,0.549,0.399,0.532,0.797,0.726,0.67,0.68,0.461,0.5,0.79,0.545,0.454,0.674,0.527,0.926,1.0,0.921,0.699,0.589,0.574,0.564,0.506,0.482,0.474,0.449,0.424,0.413,0.408,0.382,0.371,0.368,0.36,0.348,0.348,0.346] |
COD | 2019541 | LuNaS2 | data_[Na3Lu3S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Lu 1.2700 1.7500 1.0010
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.8909]
_cell_length_b [3.8909]
_cell_length_c [19.8500]
_cel... | [0.829,0.837,0.819,0.979,0.952,0.454,0.542,0.985,0.803,0.388,0.607,0.837,0.819,0.542,0.388,0.607,0.803,-100,-100,-100,1.0,0.922,0.679,0.572,0.437,0.426,0.395,0.387,0.281,0.275,0.272,0.241,0.177,0.088,0.07,0.064,0.058,-100,-100,-100] |
COD | 2220995 | AlAs2Li3Mo2O14 | data_[Li3Al1Mo2As2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Al 1.6100 1.2500 0.6750
Mo 2.1600 1.4500 0.7750
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_... | [0.674,0.339,0.313,0.266,0.264,0.566,0.63,0.4,0.77,0.525,0.85,0.734,0.204,0.757,0.829,0.318,0.544,0.701,0.597,0.623,1.0,0.985,0.954,0.903,0.893,0.889,0.875,0.763,0.747,0.707,0.692,0.669,0.66,0.642,0.628,0.619,0.593,0.572,0.568,0.563] |
COD | 2235527 | As3Co2Na3O11 | data_[Na12.0Co8As12O44]
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
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.4840]
_cell_length_b ... | [0.795,0.509,0.553,0.483,0.735,0.536,0.463,0.553,0.789,0.856,0.948,0.242,0.601,0.431,0.947,0.914,0.493,0.424,0.832,0.89,1.0,0.677,0.4,0.338,0.335,0.289,0.25,0.238,0.233,0.227,0.223,0.223,0.201,0.2,0.196,0.195,0.183,0.175,0.156,0.155] |
COD | 2212578 | BiCa2Na3O6 | data_[Na24Ca16Bi8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ca 1.0000 1.8000 1.1400
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [6.7039]
_cell_length_b [9.... | [0.834,0.789,0.789,0.834,0.645,0.4,0.474,0.357,0.474,0.692,0.905,0.848,0.725,0.916,0.503,0.725,0.854,0.854,0.747,-100,1.0,0.894,0.668,0.372,0.369,0.201,0.17,0.157,0.139,0.127,0.114,0.099,0.092,0.079,0.071,0.069,0.049,0.046,-0.0,-100] |
COD | 1544627 | C3Cl2OS2 | data_[C12S8Cl8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
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 [8.6780]
_cell_length_b [7.9332... | [0.707,0.404,0.417,0.402,0.341,0.5,0.692,0.35,0.668,0.811,0.793,0.673,0.688,0.604,0.54,0.299,0.459,0.518,0.629,0.826,1.0,0.592,0.482,0.424,0.36,0.35,0.34,0.301,0.297,0.29,0.287,0.283,0.247,0.237,0.231,0.227,0.224,0.212,0.209,0.206] |
COD | 2018526 | Cu3H6O11V2 | data_[V8Cu12H8O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Cu 1.9000 1.3500 0.8200
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 [10.6118]
_cell_length_b [5.8708... | [0.717,0.71,0.792,0.82,0.137,0.565,0.856,0.933,0.828,0.681,0.471,0.593,0.769,0.866,0.344,0.971,0.975,0.449,0.491,0.822,1.0,0.928,0.896,0.874,0.869,0.826,0.707,0.682,0.67,0.668,0.631,0.549,0.533,0.502,0.501,0.498,0.486,0.47,0.467,0.375] |
COD | 2200089 | C6F6Na4O12Sn4 | data_[Na4Sn4C6O12F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sn 1.9600 1.4500 0.8300
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6... | [0.297,0.545,0.43,0.365,0.341,0.34,0.508,0.231,0.581,0.299,0.465,0.54,0.57,0.451,0.492,0.659,0.295,0.562,0.585,0.634,1.0,0.637,0.629,0.592,0.579,0.576,0.503,0.5,0.453,0.424,0.417,0.384,0.358,0.354,0.351,0.343,0.335,0.328,0.316,0.309] |
COD | 2108841 | H8MgO8Te | data_[Mg1Te1O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.7676]
_cell_length_b [3.7676]
_cell_length_c [10.3363]
_c... | [0.902,0.573,0.545,0.829,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,1.0,0.875,0.665,0.095,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100] |
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