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 | 2242352 | EuKO9S2 | data_[K3Eu3S6O27]
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
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P3_121]
_cell_length_a [6.9065]
_cell_length_b [6.9065... | [0.332,0.602,0.353,0.548,0.548,0.471,0.848,0.804,0.804,0.933,0.933,0.286,0.286,0.615,0.615,0.531,0.471,0.471,0.77,0.837,1.0,0.919,0.903,0.872,0.856,0.827,0.674,0.51,0.506,0.505,0.504,0.498,0.497,0.434,0.434,0.418,0.415,0.412,0.407,0.392] |
COD | 2104035 | 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 [9.7070]
_cell_length_b [8.87... | [0.798,0.638,0.948,0.758,0.446,0.83,0.917,0.802,0.342,0.978,0.588,0.452,0.578,0.706,0.865,0.651,0.947,0.79,0.978,0.878,1.0,0.857,0.827,0.756,0.723,0.64,0.542,0.527,0.495,0.476,0.396,0.373,0.366,0.365,0.361,0.323,0.314,0.309,0.283,0.244] |
COD | 2016137 | CaClH4O6Re | data_[Ca4Re4H16Cl4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Re 1.9000 1.3500 0.7125
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 [Cmcm]
_cell_length_... | [0.574,0.584,0.613,0.297,0.28,0.412,0.743,0.822,0.977,0.438,0.515,0.877,0.961,0.684,0.657,0.907,0.95,0.975,0.702,0.919,1.0,0.952,0.901,0.734,0.68,0.657,0.651,0.605,0.538,0.538,0.533,0.507,0.49,0.463,0.422,0.366,0.35,0.349,0.309,0.278] |
COD | 1560980 | 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 [12.9800]
_cell_length_b [8.7580]
_cell_length_c [8.9760]
_cel... | [0.272,0.673,0.708,0.476,0.316,0.994,0.712,0.743,0.345,0.219,0.446,0.674,0.268,0.749,0.338,0.655,0.58,0.57,0.4,0.47,1.0,0.409,0.405,0.373,0.279,0.26,0.259,0.233,0.232,0.208,0.206,0.206,0.203,0.191,0.187,0.171,0.17,0.161,0.157,0.152] |
COD | 2011977 | Ba3OSb2 | data_[Ba12Sb8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [12.4228]
_cell_length_b [12.6300]
_cell_length_c [5.1010]
_c... | [0.156,0.314,0.511,0.61,0.846,0.318,0.431,0.537,0.492,0.477,0.865,0.656,0.39,0.488,0.826,0.74,0.666,0.448,0.544,0.61,1.0,0.509,0.368,0.357,0.323,0.312,0.306,0.263,0.224,0.218,0.216,0.194,0.193,0.181,0.172,0.149,0.142,0.139,0.131,0.127] |
COD | 2244157 | B12H10O26Rb6 | data_[Rb12B24H20O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
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 [Pnnm]
_cell_length_a [9.2510]
_cell_length_b [13.39... | [0.432,0.306,0.296,0.531,0.501,0.463,0.321,0.557,0.337,0.708,0.685,0.416,0.159,0.319,0.38,0.259,0.458,0.251,0.393,0.996,1.0,0.85,0.712,0.586,0.518,0.481,0.467,0.435,0.362,0.353,0.333,0.329,0.317,0.305,0.304,0.301,0.292,0.281,0.259,0.253] |
COD | 2018489 | LaZn4 | data_[La4Zn16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Zn 1.6500 1.3500 0.8800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [6.3400]
_cell_length_b [10.3120]
_cell_length_c [6.1220]
_cell_angle_alpha [90.0000]
_cell... | [0.497,0.672,0.497,0.646,0.773,0.702,0.987,0.873,0.368,0.324,0.773,0.857,0.857,0.794,0.785,0.679,0.959,0.455,0.768,0.353,1.0,0.607,0.601,0.583,0.48,0.347,0.192,0.177,0.168,0.155,0.147,0.127,0.106,0.096,0.075,0.057,0.053,0.018,0.009,0.008] |
COD | 2240700 | As2CrCsO7 | data_[Cs4Cr4As8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
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 [P2_1/c]
_cell_length_a [7.9080]
_cell_length_b [10... | [0.279,0.646,0.317,0.478,0.838,0.416,0.8,0.795,0.393,0.558,0.53,0.918,0.862,0.806,0.46,0.783,0.623,0.322,0.417,0.784,1.0,0.961,0.899,0.775,0.719,0.686,0.663,0.528,0.523,0.506,0.488,0.435,0.43,0.416,0.405,0.4,0.391,0.39,0.382,0.376] |
COD | 2300491 | C4CoSc3 | data_[Sc6Co2C8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Co 1.8800 1.3500 0.7683
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [3.3940]
_cell_length_b [4.3740]
_cell_length_c [11.9950]
_cel... | [0.625,0.638,0.489,0.867,0.994,0.672,0.687,0.849,0.331,0.642,0.699,0.336,0.867,0.812,0.793,0.708,0.385,0.408,-100,-100,1.0,0.957,0.817,0.519,0.413,0.142,0.132,0.098,0.085,0.079,0.05,0.045,0.04,0.035,0.028,0.019,0.011,0.001,-100,-100] |
COD | 2022875 | 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 [10.1323]
_cell_length_b [8.8890]
_cell_length_c [11.0453]
_cell_angle_alpha [90.0000]
_cel... | [0.453,0.414,0.284,0.395,0.604,0.378,0.424,0.561,0.672,0.728,0.931,0.606,0.638,0.757,0.74,0.414,0.763,0.714,0.735,0.903,1.0,0.888,0.854,0.678,0.64,0.589,0.57,0.555,0.525,0.523,0.486,0.486,0.423,0.41,0.405,0.389,0.387,0.386,0.384,0.374] |
COD | 1560879 | 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 [12.9440]
_cell_length_b [8.7160]
_cell_length_c [8.9160]
_cel... | [0.273,0.318,0.417,0.677,0.478,0.221,0.583,0.712,0.873,0.754,0.715,1.0,0.676,0.891,0.346,0.746,0.22,0.487,0.34,0.269,1.0,0.839,0.65,0.594,0.587,0.548,0.515,0.515,0.484,0.446,0.443,0.401,0.4,0.399,0.375,0.361,0.324,0.307,0.301,0.281] |
COD | 2013920 | H2KO2P | data_[K4P4H8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
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 [7.3131]
_cell_length_b [7.2952]
_ce... | [0.307,0.425,0.409,0.579,0.748,0.409,0.386,0.601,0.513,0.994,0.566,0.636,0.637,0.425,0.954,0.783,0.635,0.907,0.555,0.931,1.0,0.671,0.603,0.603,0.568,0.428,0.389,0.331,0.302,0.25,0.235,0.232,0.187,0.181,0.179,0.176,0.174,0.17,0.168,0.156] |
COD | 2013223 | H6N2O11U | data_[U2N4O22]
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 [P-1]
_cell_length_a [7.0359]
_cell_length_b [7.1730]
_cell_length_c [10.0840]
_cell_an... | [0.433,0.243,0.282,0.446,0.488,0.333,0.198,0.448,0.458,0.283,0.191,0.463,0.207,0.175,0.178,0.288,0.264,0.566,0.54,0.157,1.0,0.956,0.916,0.828,0.822,0.795,0.78,0.776,0.759,0.73,0.703,0.625,0.612,0.608,0.601,0.58,0.57,0.565,0.562,0.559] |
COD | 1564221 | Cl12H12I2Nb6O6 | data_[Nb6H12I2Cl12O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
H 2.2000 0.2500 0.0000
I 2.6600 1.4000 1.2733
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-31m]
_cell_length_a... | [0.714,0.714,0.628,0.77,0.555,0.654,0.442,0.77,0.667,0.398,0.444,0.816,0.572,0.64,0.555,0.628,0.843,0.239,0.707,0.459,1.0,0.541,0.498,0.468,0.411,0.407,0.36,0.355,0.344,0.284,0.278,0.273,0.261,0.244,0.232,0.218,0.214,0.211,0.21,0.206] |
COD | 2230877 | C6BrF4NO2 | data_[C24Br4N4O8F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
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 [Pna2_1]
_cell_length_a ... | [0.363,0.299,0.299,0.465,0.263,0.263,0.398,0.447,0.365,0.333,0.398,0.569,0.623,0.623,0.569,0.333,0.804,0.878,0.477,0.519,1.0,0.922,0.908,0.405,0.386,0.357,0.329,0.311,0.3,0.293,0.283,0.277,0.272,0.27,0.267,0.264,0.262,0.262,0.254,0.253] |
COD | 2109072 | HfO3Pb | data_[Hf4Pb4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [5.8522]
_cell_length_b [8.2360]
_cell_length_c [5.8670]
_cel... | [0.846,0.418,0.743,0.485,0.892,0.485,0.924,0.924,0.924,0.707,0.846,0.847,0.847,0.835,0.743,0.399,0.743,0.399,0.399,0.835,1.0,0.952,0.911,0.895,0.749,0.019,0.018,0.017,0.016,0.013,0.012,0.008,0.008,0.006,0.005,0.004,0.004,0.004,0.003,0.002] |
COD | 2240206 | Cl2H18O17Sr | data_[Sr4H72Cl8O68]
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
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [18.7808]
_cell_length_b [6.86... | [0.542,0.176,0.47,0.743,0.587,0.744,0.569,0.524,0.355,0.228,0.549,0.673,0.516,0.586,0.924,0.634,0.967,0.809,0.612,0.484,1.0,0.811,0.705,0.699,0.611,0.446,0.418,0.362,0.36,0.337,0.311,0.308,0.28,0.265,0.247,0.232,0.21,0.199,0.199,0.183] |
COD | 2013673 | BaO5Ti2 | data_[Ba6Ti12O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [16.8990]
_cell_length_b [3.9350]
_cell_length_c [9.4105]
_cel... | [0.24,0.723,0.682,0.809,0.355,0.869,0.329,0.856,0.347,0.799,0.814,0.716,0.403,0.614,0.729,0.919,0.879,0.489,0.892,0.979,1.0,0.944,0.632,0.5,0.488,0.474,0.462,0.45,0.395,0.391,0.385,0.372,0.33,0.31,0.304,0.302,0.284,0.273,0.273,0.273] |
COD | 2227817 | Cd2O12P4 | data_[Cd8P16O48]
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 [C2/c]
_cell_length_a [12.3342]
_cell_length_b [8.6373]
_cell_length_c [10.4037]
_ce... | [0.421,0.636,0.548,0.994,0.778,0.975,0.928,0.755,0.615,0.899,0.553,0.442,0.896,0.899,0.762,0.404,0.716,0.522,0.718,0.683,1.0,0.83,0.591,0.574,0.463,0.453,0.439,0.436,0.412,0.366,0.364,0.363,0.351,0.322,0.305,0.28,0.265,0.263,0.261,0.238] |
COD | 2022880 | 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 [9.7195]
_cell_length_b [8.6486]
_cell_length_c [10.5900]
_cell_angle_alpha [90.0000]
_cell... | [0.478,0.415,0.394,0.435,0.638,0.593,0.985,0.772,0.638,0.709,0.803,0.817,0.675,0.753,0.746,0.615,0.809,0.785,0.376,0.844,1.0,0.807,0.672,0.638,0.58,0.569,0.499,0.484,0.476,0.457,0.445,0.437,0.42,0.402,0.39,0.38,0.377,0.377,0.365,0.338] |
COD | 2200813 | CoGaO4Yb | data_[Yb3Ga3Co3O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
Ga 1.8100 1.3000 0.7600
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.4165]
_cell_length_b [3.41... | [0.596,0.356,0.67,0.372,0.391,0.527,0.709,0.943,0.338,0.731,0.719,0.826,0.744,0.997,0.699,0.987,0.609,0.632,0.466,0.236,1.0,0.952,0.797,0.631,0.607,0.599,0.571,0.474,0.465,0.406,0.403,0.401,0.344,0.325,0.302,0.299,0.257,0.249,0.239,0.237] |
COD | 2021000 | F12Hf2Sr2 | data_[Sr4Hf4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Hf 1.3000 1.5500 0.8500
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.9762]
_cell_length_b [5.9949]
_cell_length_c [14.4260]
_... | [0.475,0.278,0.237,0.568,0.687,0.549,0.69,0.235,0.618,0.592,0.886,0.386,0.333,0.497,0.565,0.742,0.953,0.626,0.605,0.947,1.0,0.566,0.484,0.472,0.466,0.447,0.433,0.429,0.428,0.402,0.391,0.373,0.327,0.324,0.318,0.318,0.317,0.282,0.281,0.28] |
COD | 2019651 | Ca2H2O8P2 | data_[Ca8P8H8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
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_a [10.1600]
_cell_length_b [6.970... | [0.351,0.307,0.432,0.335,0.533,0.625,0.82,0.551,0.73,0.502,0.467,0.456,0.754,0.391,0.803,0.82,0.899,0.443,0.824,0.465,1.0,0.927,0.834,0.718,0.627,0.616,0.535,0.515,0.495,0.493,0.478,0.435,0.43,0.421,0.388,0.363,0.341,0.326,0.316,0.306] |
COD | 4119800 | C30O17S6Zn4 | data_[Zn32C240S48O136]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
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 [Fm-3m]
_cell_length_a [25.3260]
_cell_length_b [2... | [0.871,0.27,0.22,0.155,0.828,0.943,0.828,0.943,0.943,0.662,0.391,0.391,0.594,0.662,0.594,0.91,0.91,0.773,0.91,0.64,1.0,0.917,0.809,0.808,0.791,0.789,0.789,0.789,0.788,0.615,0.613,0.612,0.611,0.61,0.609,0.562,0.562,0.562,0.561,0.49] |
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 [6.94... | [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 | 2215685 | Cl2H6N2 | data_[H24N8Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [7.8731]
_cell_length_b [7.8731]
_cell_length_c [7.8731]
_cell_... | [0.357,0.251,0.512,0.529,0.44,0.217,0.577,0.577,0.636,0.459,0.912,0.707,0.862,0.812,0.379,0.592,0.862,0.281,0.747,0.799,1.0,0.396,0.358,0.322,0.28,0.225,0.201,0.193,0.188,0.182,0.18,0.175,0.168,0.158,0.158,0.125,0.102,0.088,0.087,0.08] |
COD | 2014308 | B2O6PbZn2 | data_[Zn8B8Pb4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
B 2.0400 0.8500 0.4100
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pccn]
_cell_length_a [4.9674]
_cell_length_b [11.170... | [0.186,0.852,0.451,0.624,0.957,0.879,0.692,0.368,0.441,0.645,0.41,0.219,0.453,0.728,0.552,0.722,0.482,0.457,0.687,0.872,1.0,0.931,0.79,0.707,0.686,0.667,0.585,0.557,0.528,0.507,0.456,0.388,0.378,0.329,0.327,0.305,0.294,0.293,0.292,0.262] |
COD | 2017267 | CuH6O6Sr2 | data_[Sr4Cu2H12O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
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 [P2_1/c]
_cell_length_a [5.7924]
_cell_length_b [6.1... | [0.499,0.343,0.335,0.345,0.629,0.396,0.604,0.599,0.535,0.476,0.538,0.618,0.603,0.813,0.744,0.548,0.862,0.322,0.72,0.544,1.0,0.742,0.631,0.538,0.514,0.474,0.444,0.441,0.428,0.409,0.406,0.392,0.342,0.318,0.301,0.299,0.299,0.284,0.273,0.272] |
COD | 2016855 | CrGe2LiO6 | data_[Li4Cr4Ge8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
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 [9.5200]
_cell_length_b [8.... | [0.711,0.213,0.44,0.599,0.483,0.862,0.502,0.75,0.691,0.941,0.603,0.46,0.226,0.854,0.25,0.394,0.654,0.653,0.511,0.431,1.0,0.972,0.812,0.68,0.496,0.472,0.436,0.404,0.384,0.369,0.364,0.299,0.297,0.294,0.287,0.286,0.272,0.259,0.258,0.251] |
COD | 2234445 | Ca5F22Zr3 | data_[Ca10Zr6F44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Zr 1.3300 1.5500 0.8600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_12_12]
_cell_length_a [7.4059]
_cell_length_b [9.9844]
_cell_length_c [9.9046]... | [0.403,0.334,0.55,0.55,0.623,0.623,0.335,0.281,0.529,0.529,0.531,0.531,0.654,0.705,0.771,0.739,0.693,0.739,0.683,0.855,1.0,0.59,0.524,0.52,0.497,0.496,0.394,0.381,0.346,0.346,0.328,0.328,0.245,0.237,0.234,0.221,0.219,0.217,0.205,0.201] |
COD | 2243691 | KLuMo2O8 | data_[K4Lu4Mo8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Lu 1.2700 1.7500 1.0010
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [5.0292]
_cell_length_b [18.251... | [0.216,0.69,0.676,0.257,0.528,0.455,0.731,0.941,0.396,0.937,0.84,0.432,0.978,0.634,0.621,0.404,0.815,0.877,0.756,0.439,1.0,0.992,0.852,0.828,0.692,0.591,0.572,0.572,0.554,0.54,0.526,0.478,0.439,0.424,0.423,0.361,0.332,0.318,0.294,0.292] |
COD | 2312624 | CMoSi2Y2 | data_[Y4Si4Mo2C2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Si 1.9000 1.1000 0.5400
Mo 2.1600 1.4500 0.7750
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [6.9525]
_cell_length_b [6.952... | [0.284,0.585,0.496,0.319,0.905,0.926,0.399,0.58,0.989,0.564,0.641,0.523,0.81,0.637,0.655,0.58,0.793,0.781,0.709,0.938,1.0,0.483,0.431,0.43,0.401,0.391,0.335,0.331,0.313,0.311,0.226,0.223,0.207,0.194,0.187,0.173,0.155,0.15,0.145,0.122] |
COD | 2011900 | Cu2RbS4V | data_[Rb4V4Cu8S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
V 1.6300 1.3500 0.7775
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Ama2]
_cell_length_a [7.3820]
_cell_length_b [18.187... | [0.81,0.44,0.44,0.765,0.685,0.709,0.709,0.975,0.81,0.452,0.788,0.392,0.788,0.384,0.428,0.365,0.633,0.757,0.347,0.584,1.0,0.509,0.49,0.439,0.425,0.425,0.418,0.409,0.294,0.264,0.26,0.237,0.226,0.216,0.194,0.17,0.157,0.153,0.14,0.139] |
COD | 2105131 | 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 [3.2377]
_cell_length_b [11.9770]
_cell_length_c [9.4730]
_ce... | [0.646,0.646,0.195,0.195,0.714,0.195,0.195,0.714,0.646,0.646,0.195,0.195,0.195,0.8,0.8,0.721,0.721,0.687,0.354,0.382,1.0,0.978,0.574,0.568,0.563,0.559,0.543,0.524,0.467,0.45,0.41,0.372,0.354,0.337,0.305,0.279,0.263,0.244,0.175,0.158] |
COD | 2015675 | F4H4NSc | data_[Sc8H32N8F32]
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
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [13.5030]
_cell_length_b [7.8620... | [0.498,0.513,0.516,0.255,0.445,0.603,0.251,0.146,0.736,0.293,0.599,0.739,0.291,0.685,0.584,0.811,0.564,0.662,0.535,0.521,1.0,0.603,0.463,0.455,0.442,0.39,0.33,0.319,0.315,0.304,0.271,0.271,0.263,0.256,0.251,0.245,0.226,0.219,0.216,0.188] |
COD | 2200373 | C2FKO4Sn | data_[K4Sn4C8O16F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
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 [P2_1/c]
_cell_length_a [... | [0.413,0.606,0.348,0.518,0.207,0.49,0.332,0.696,0.571,0.719,0.417,0.469,0.604,0.513,0.698,0.565,0.407,0.845,0.248,0.442,1.0,0.874,0.857,0.699,0.577,0.56,0.548,0.485,0.47,0.437,0.427,0.389,0.379,0.369,0.357,0.345,0.332,0.327,0.325,0.324] |
COD | 2207684 | ErNiSi3 | data_[Er4Si12Ni4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Si 1.9000 1.1000 0.5400
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [3.9152]
_cell_length_b [20.9480]
_cell_length_c [3.9313]
_... | [0.188,0.867,0.596,0.38,0.937,0.724,0.853,0.895,0.386,0.522,0.992,0.094,0.552,0.779,0.898,0.283,0.494,0.654,0.757,0.55,1.0,0.89,0.797,0.451,0.388,0.347,0.212,0.145,0.099,0.081,0.074,0.074,0.058,0.056,0.051,0.051,0.049,0.042,0.04,0.039] |
COD | 2218902 | HNdO5S | data_[Nd4H4S4O20]
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
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.4678]
_cell_length_b [12.432... | [0.243,0.758,0.456,0.4,0.806,0.333,0.575,0.626,0.831,0.765,0.286,0.43,0.991,0.772,0.515,0.91,0.77,0.692,0.458,0.806,1.0,0.945,0.683,0.614,0.614,0.593,0.58,0.577,0.544,0.518,0.516,0.507,0.506,0.486,0.477,0.461,0.459,0.453,0.422,0.419] |
COD | 2108666 | K3Mg4Mo6NaO24 | data_[K18Na6Mg24Mo36O144]
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
Mg 1.3100 1.5000 0.8600
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_leng... | [0.557,0.575,0.923,0.575,0.908,0.435,0.515,0.953,0.401,0.491,0.515,0.36,0.401,0.88,0.696,0.975,0.925,0.809,0.583,0.935,1.0,0.691,0.606,0.583,0.452,0.426,0.317,0.261,0.259,0.245,0.237,0.23,0.208,0.18,0.171,0.165,0.153,0.15,0.147,0.141] |
COD | 2021822 | Cl2H12MgO6 | data_[Mg1Cl2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
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 [5.7639]
_cell_length_b [5.9218]
_cell_length_c [5.9806]
_cell_... | [0.557,0.708,0.812,0.814,0.476,0.593,0.555,0.65,0.606,0.628,0.254,0.783,0.835,0.366,0.994,0.865,0.407,0.44,0.544,0.721,1.0,0.74,0.703,0.666,0.581,0.538,0.535,0.526,0.419,0.414,0.413,0.385,0.366,0.36,0.359,0.347,0.345,0.333,0.331,0.31] |
COD | 1560828 | 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 [8.8890]
_cell_length_c [12.9120]
_c... | [0.27,0.341,0.275,0.272,0.572,0.672,0.524,0.466,0.344,0.523,0.668,0.569,0.634,0.915,0.481,0.674,0.472,0.705,0.894,0.914,1.0,0.717,0.712,0.62,0.547,0.54,0.533,0.528,0.527,0.503,0.469,0.457,0.388,0.384,0.376,0.373,0.371,0.364,0.355,0.338] |
COD | 2104038 | 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 [5.2998]
_cell_length_b [6.552... | [0.738,0.735,0.331,0.624,0.624,0.629,0.825,0.825,0.852,0.856,0.926,0.831,0.785,0.735,0.399,0.739,0.699,0.4,0.682,0.682,1.0,0.973,0.912,0.682,0.681,0.654,0.634,0.631,0.607,0.596,0.564,0.555,0.55,0.548,0.542,0.541,0.534,0.524,0.524,0.488] |
COD | 2012918 | NaO5TeV | data_[Na4V4Te4O20]
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
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.8840]
_cell_length_b [11.3... | [0.244,0.244,0.524,0.346,0.672,0.559,0.498,0.33,0.676,0.487,0.419,0.802,0.523,0.461,0.648,0.356,0.955,0.958,0.349,0.298,1.0,0.836,0.784,0.722,0.576,0.453,0.447,0.414,0.406,0.393,0.352,0.322,0.298,0.297,0.292,0.289,0.282,0.28,0.279,0.272] |
COD | 1560880 | 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 [12.9910]
_cell_length_b [8.7410]
_cell_length_c [8.9380]
_cel... | [0.273,0.416,0.476,0.709,0.221,0.752,0.87,0.345,0.674,0.996,0.888,0.219,0.57,0.998,0.339,0.592,0.263,0.4,0.607,0.751,1.0,0.702,0.613,0.591,0.545,0.496,0.461,0.408,0.39,0.383,0.376,0.354,0.307,0.266,0.25,0.244,0.242,0.232,0.224,0.223] |
COD | 2211231 | BaK4S8V2 | data_[K16Ba4V8S32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ba 0.8900 2.1500 1.4900
V 1.6300 1.3500 0.7775
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [8.9553]
_cell_length_b [18.3506... | [0.436,0.606,0.411,0.839,0.742,0.5,0.395,0.712,0.938,0.574,0.894,0.835,0.549,0.786,0.779,0.927,0.961,0.991,0.553,0.762,1.0,0.49,0.461,0.442,0.44,0.413,0.361,0.343,0.324,0.32,0.279,0.278,0.228,0.211,0.205,0.192,0.177,0.175,0.171,0.169] |
COD | 2233438 | B4CeClH2O8 | data_[Ce4B16H8Cl4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
B 2.0400 0.8500 0.4100
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 [Cc]
_cell_length_a [6... | [0.495,0.495,0.425,0.659,0.661,0.922,0.755,0.463,0.738,0.472,0.363,0.51,0.884,0.463,0.738,0.751,0.972,0.414,0.369,0.63,1.0,0.981,0.966,0.913,0.896,0.893,0.889,0.823,0.804,0.801,0.792,0.791,0.782,0.774,0.767,0.731,0.707,0.699,0.668,0.662] |
COD | 2240568 | N3NaO9Rb2 | data_[Rb4Na2N6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Na 0.9300 1.8000 1.1600
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [5.3270]
_cell_length_b [9.07... | [0.344,0.344,0.374,0.296,0.411,0.304,0.304,0.785,0.448,0.453,0.448,0.442,0.185,0.492,0.601,0.325,0.376,0.662,0.441,0.631,1.0,0.901,0.827,0.598,0.581,0.532,0.52,0.494,0.396,0.376,0.366,0.35,0.31,0.291,0.28,0.271,0.266,0.264,0.256,0.238] |
COD | 2300715 | Pt9Sc2Si3 | data_[Sc8Si12Pt36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Si 1.9000 1.1000 0.5400
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.9580]
_cell_length_b [7.5200]
_cell_length_c [9.7110]
... | [0.714,0.853,0.407,0.414,0.81,0.698,0.921,0.587,0.865,0.779,0.933,0.893,0.989,0.661,0.87,0.65,0.63,0.934,0.721,0.479,1.0,0.747,0.645,0.621,0.586,0.517,0.5,0.341,0.259,0.254,0.217,0.209,0.201,0.194,0.187,0.187,0.185,0.18,0.173,0.171] |
COD | 2107531 | O3PbTi | data_[Ti1Pb1O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.9646]
_cell_length_b [3.9646]
_cell_length_c [3.9646]
_cel... | [0.741,0.632,0.842,0.94,0.892,0.792,0.792,0.988,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,1.0,0.878,0.703,0.681,0.485,0.428,0.383,0.292,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100] |
COD | 2108729 | B12Yb | data_[Yb4B48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
B 2.0400 0.8500 0.4100
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.4608]
_cell_length_b [7.4608]
_cell_length_c [7.4608]
_cell_angle_alpha [90.0000]
_cell_a... | [0.466,0.466,0.594,0.229,0.794,0.542,0.721,0.961,0.961,0.721,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,1.0,0.975,0.845,0.7,0.621,0.59,0.547,0.475,0.412,0.164,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100] |
COD | 2229261 | Cs2Pd3Se6U | data_[Cs16U8Pd24Se48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
U 1.3800 1.7500 0.9913
Pd 2.2000 1.4000 0.8462
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Fmmm]
_cell_length_a [10.1034]
_cell_length_b [1... | [0.829,0.886,0.983,0.886,0.53,0.259,0.63,0.616,0.732,0.783,0.975,0.706,0.53,0.887,0.885,0.835,0.885,0.675,0.991,0.545,1.0,0.521,0.474,0.448,0.447,0.395,0.364,0.351,0.304,0.231,0.225,0.159,0.111,0.095,0.088,0.085,0.082,0.075,0.064,0.063] |
COD | 1529268 | Mo2O8RbSm | data_[Rb4Sm4Mo8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Sm 1.1700 1.8500 1.2290
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [5.1431]
_cell_length_b [18.8... | [0.209,0.659,0.65,0.25,0.505,0.387,0.444,0.818,0.698,0.903,0.415,0.618,0.595,0.894,0.938,0.242,0.853,0.392,0.728,0.775,1.0,0.993,0.917,0.894,0.892,0.869,0.792,0.721,0.692,0.683,0.583,0.571,0.569,0.539,0.539,0.518,0.477,0.464,0.441,0.43] |
COD | 2016441 | Cl4CsO2Re | data_[Cs4Re4Cl16O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Re 1.9000 1.3500 0.7125
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 [6.6090]
_cell_length_b [10... | [0.719,0.494,0.659,0.241,0.448,0.334,0.54,0.586,0.627,0.492,0.724,0.488,0.386,0.58,0.555,0.589,0.952,0.466,0.987,0.315,1.0,0.838,0.764,0.763,0.706,0.683,0.659,0.624,0.615,0.612,0.609,0.602,0.575,0.571,0.57,0.57,0.566,0.537,0.533,0.515] |
COD | 4335253 | F2Na9O20Si4U3 | data_[Na9U3Si4O20F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
U 1.3800 1.7500 0.9913
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [... | [0.215,0.437,0.935,0.538,0.77,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,1.0,1.0,1.0,0.0,0.0,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100] |
COD | 2018257 | Dy2Mo3O12 | data_[Dy4Mo6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-42_1m]
_cell_length_a [7.2950]
_cell_length_b [7.2950]
_cell_length_c [10.5780]
... | [0.28,0.515,0.515,0.574,0.503,0.845,0.33,0.271,0.303,0.186,0.641,0.341,0.341,0.591,0.792,0.625,0.625,0.386,0.886,0.986,1.0,0.952,0.926,0.853,0.85,0.665,0.66,0.656,0.648,0.645,0.617,0.608,0.599,0.569,0.566,0.562,0.554,0.519,0.501,0.453] |
COD | 2108646 | Al3B4O12Sm | data_[Sm4Al12B16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Al 1.6100 1.2500 0.6750
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [7.2386]
_cell_length_b [9.34... | [0.771,0.353,0.726,0.736,0.739,0.619,0.739,0.43,0.738,0.566,0.563,0.529,0.994,0.773,0.692,0.566,0.819,0.43,0.921,0.745,1.0,0.727,0.705,0.669,0.612,0.564,0.557,0.542,0.525,0.523,0.512,0.501,0.496,0.473,0.472,0.471,0.466,0.443,0.442,0.399] |
COD | 2300634 | FFeO3Se | data_[Fe4Se4O12F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.9560]
_cell_length_b [5.20... | [0.605,0.342,0.298,0.281,0.532,0.664,0.494,0.393,0.314,0.605,0.796,0.808,0.414,0.691,0.493,0.612,0.767,0.651,0.856,0.819,1.0,0.817,0.767,0.759,0.652,0.57,0.523,0.519,0.498,0.426,0.382,0.363,0.342,0.336,0.33,0.309,0.288,0.271,0.259,0.248] |
COD | 2107300 | F10KLu3 | data_[K4Lu12F40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Lu 1.2700 1.7500 1.0010
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [8.0420]
_cell_length_b [8.0420]
_cell_length_c [13.1540]
_c... | [0.593,0.501,0.593,0.621,0.621,0.322,0.545,0.322,0.545,0.924,0.828,0.828,0.605,0.764,0.605,0.992,0.994,0.994,0.861,0.764,1.0,0.952,0.874,0.833,0.82,0.677,0.662,0.651,0.649,0.625,0.546,0.538,0.485,0.466,0.464,0.455,0.435,0.422,0.417,0.409] |
COD | 2205827 | Ce4O14Si4 | data_[Ce16Si16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_1]
_cell_length_a [6.7964]
_cell_length_b [6.7964]
_cell_length_c [24.7282]
_... | [0.321,0.321,0.488,0.488,0.988,0.988,0.856,0.856,0.472,0.472,0.507,0.507,0.302,0.302,0.961,0.961,0.825,0.825,0.504,0.504,1.0,0.918,0.303,0.278,0.268,0.264,0.258,0.254,0.224,0.223,0.22,0.218,0.207,0.207,0.19,0.189,0.158,0.157,0.155,0.155] |
COD | 2212577 | Ag2H4O6Te | data_[Ag16Te8H32O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Te 2.1000 1.4000 1.2933
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [6.4186]
_cell_length_b [18.5... | [0.398,0.43,0.43,0.398,0.506,0.844,0.678,0.678,0.972,0.844,0.903,0.681,0.681,0.903,0.923,0.923,0.769,0.972,0.692,0.793,1.0,0.87,0.855,0.719,0.708,0.603,0.465,0.456,0.456,0.421,0.401,0.396,0.347,0.332,0.286,0.283,0.111,0.101,0.093,0.091] |
COD | 1560870 | 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 [8.7290]
_cell_length_b [8.8840]
_cell_length_c [12.9210]
_c... | [0.27,0.274,0.226,0.524,0.571,0.57,0.459,0.343,0.342,0.524,0.669,0.67,0.473,0.668,0.672,0.479,0.633,0.473,0.914,0.477,1.0,0.761,0.613,0.556,0.556,0.54,0.535,0.508,0.506,0.441,0.422,0.404,0.403,0.389,0.38,0.367,0.362,0.344,0.344,0.338] |
COD | 1560983 | 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 [13.0280]
_cell_length_b [8.7780]
_cell_length_c [9.0090]
_cel... | [0.267,0.34,0.474,0.648,0.696,0.9,0.627,0.258,0.315,0.258,0.41,0.377,0.671,0.41,0.673,0.665,0.659,0.961,0.442,0.442,1.0,0.552,0.318,0.308,0.297,0.282,0.266,0.251,0.251,0.243,0.239,0.238,0.237,0.235,0.216,0.21,0.207,0.205,0.194,0.188] |
COD | 1560901 | 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 [8.7705]
_cell_length_b [8.9925]
_cell_length_c [13.0640]
_c... | [0.271,0.46,0.564,0.518,0.518,0.665,0.625,0.474,0.901,0.696,0.665,0.901,0.467,0.646,0.316,0.672,0.672,0.669,0.66,0.601,1.0,0.738,0.734,0.705,0.699,0.542,0.522,0.5,0.497,0.496,0.491,0.452,0.42,0.407,0.388,0.367,0.362,0.361,0.349,0.342] |
COD | 2205614 | H16N2NiO16P4 | data_[Ni1P4H16N2O16]
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
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 [7.... | [0.205,0.384,0.309,0.326,0.287,0.416,0.286,0.477,0.535,0.581,0.358,0.506,0.606,0.64,0.748,0.273,0.529,0.842,0.578,0.346,1.0,0.958,0.915,0.859,0.627,0.54,0.53,0.517,0.516,0.509,0.5,0.44,0.439,0.438,0.429,0.427,0.421,0.408,0.406,0.405] |
COD | 2206346 | F2FeH3K2O8P2 | data_[K4Fe2P4H6O16F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name... | [0.318,0.597,0.619,0.309,0.296,0.36,0.536,0.512,0.407,0.376,0.657,0.418,0.753,0.621,0.898,0.39,0.42,0.419,0.927,0.926,1.0,0.951,0.745,0.566,0.547,0.524,0.489,0.472,0.468,0.428,0.424,0.407,0.403,0.394,0.388,0.385,0.355,0.351,0.348,0.338] |
COD | 2227109 | Mo9Se11Tl2 | data_[Tl12Mo54Se66]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Mo 2.1600 1.4500 0.7750
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [9.6212]
_cell_length_b [9.6212]
_cell_length_c [36.3316]
... | [0.79,0.771,0.699,0.824,0.954,0.773,0.316,0.912,0.367,0.737,0.42,0.796,0.447,0.846,0.22,0.921,0.77,0.776,0.776,0.316,1.0,0.941,0.865,0.84,0.822,0.759,0.697,0.625,0.461,0.4,0.348,0.337,0.335,0.316,0.293,0.275,0.268,0.258,0.241,0.214] |
COD | 2010931 | AsCsO5Ti | data_[Cs8Ti8As8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ti 1.5400 1.4000 0.8517
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 [13.4892]
_cell_length_b [6... | [0.238,0.702,0.821,0.364,0.606,0.352,0.604,0.372,0.337,0.235,0.473,0.613,0.356,0.907,0.381,0.657,0.672,0.485,0.978,0.546,1.0,0.907,0.905,0.903,0.857,0.783,0.771,0.742,0.73,0.666,0.66,0.626,0.62,0.618,0.58,0.553,0.544,0.543,0.54,0.538] |
COD | 1560977 | 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 [8.7690]
_cell_length_b [8.9310]
_cell_length_c [13.0160]
_c... | [0.268,0.34,0.567,0.567,0.521,0.521,0.34,0.272,0.462,0.65,0.272,0.47,0.701,0.908,0.47,0.475,0.225,0.457,0.26,0.26,1.0,0.483,0.385,0.365,0.343,0.334,0.287,0.281,0.235,0.233,0.223,0.221,0.218,0.212,0.208,0.205,0.202,0.197,0.196,0.196] |
COD | 2016941 | F2O7Te2V2 | data_[V2Te2O7F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
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 [P-1]
_cell_length_a [4.8820]
_cell_length_b [5.1120]
_c... | [0.296,0.451,0.647,0.279,0.609,0.567,0.36,0.56,0.511,0.592,0.361,0.346,0.68,0.632,0.361,0.689,0.637,0.751,0.518,0.637,1.0,0.826,0.819,0.737,0.737,0.727,0.701,0.686,0.67,0.649,0.614,0.567,0.558,0.557,0.548,0.544,0.534,0.493,0.476,0.474] |
COD | 2241733 | GeLi2Mo3O8 | data_[Li4Ge2Mo6O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ge 2.0100 1.2500 0.7700
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [5.7268]
_cell_length_b [5.... | [0.723,0.66,0.66,0.197,0.613,0.847,0.613,0.197,0.847,0.399,0.399,0.506,0.506,0.415,0.415,0.401,0.36,0.401,0.36,0.579,1.0,0.704,0.623,0.609,0.592,0.564,0.536,0.534,0.522,0.501,0.474,0.455,0.437,0.427,0.38,0.254,0.25,0.247,0.244,0.231] |
COD | 1560866 | 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 [8.7360]
_cell_length_b [8.8850]
_cell_length_c [12.9390]
_c... | [0.27,0.274,0.343,0.341,0.524,0.571,0.226,0.465,0.459,0.671,0.666,0.672,0.632,0.479,0.676,0.891,0.914,0.705,0.583,0.261,1.0,0.974,0.909,0.809,0.659,0.598,0.578,0.573,0.548,0.534,0.486,0.44,0.413,0.408,0.396,0.389,0.34,0.34,0.319,0.313] |
COD | 2208448 | H2Na3O6Os | data_[Na6H4Os2O12]
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
Os 2.2000 1.3000 0.6730
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.7605]
_cell_length_b [9.29... | [0.33,0.38,0.288,0.57,0.398,0.407,0.593,0.548,0.754,0.624,0.221,0.695,0.347,0.727,0.8,0.556,0.747,0.526,0.476,0.633,1.0,0.957,0.939,0.878,0.868,0.867,0.842,0.825,0.824,0.793,0.783,0.767,0.717,0.656,0.637,0.628,0.611,0.58,0.573,0.56] |
COD | 1529273 | F7H12N3Sn | data_[Sn8H96N24F56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [12.0866]
_cell_length_b [12.08... | [0.328,0.231,0.47,0.283,0.681,0.556,0.582,0.528,0.528,0.727,0.633,0.633,0.608,0.608,0.772,0.772,0.75,0.404,0.5,0.727,1.0,0.761,0.749,0.688,0.441,0.436,0.433,0.407,0.406,0.384,0.357,0.343,0.334,0.328,0.308,0.305,0.287,0.269,0.239,0.217] |
COD | 2208331 | Cd3H6O16Rb2S3 | data_[Rb8Cd12H24S12O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Cd 1.6900 1.5500 1.0900
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 [Cmc2_1]
_cell_lengt... | [0.286,0.706,0.418,0.83,0.65,0.791,0.994,0.669,0.303,0.398,0.222,0.222,0.508,0.892,0.761,0.221,0.669,0.411,0.718,0.303,1.0,0.668,0.609,0.511,0.485,0.34,0.338,0.288,0.28,0.278,0.274,0.271,0.27,0.259,0.258,0.252,0.249,0.248,0.246,0.244] |
COD | 4124699 | Al2Ca2O7Si | data_[Ca4Al4Si2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Al 1.6100 1.2500 0.6750
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 [7.6723]
_cell_length_b [7... | [0.436,0.68,0.58,0.964,0.737,0.823,0.62,0.86,0.846,0.526,0.627,0.494,0.876,0.886,0.288,0.411,0.494,0.526,0.847,0.67,1.0,0.786,0.435,0.333,0.285,0.266,0.243,0.232,0.227,0.224,0.222,0.219,0.198,0.189,0.182,0.163,0.138,0.12,0.117,0.117] |
COD | 2012739 | Cd6KO24P7 | data_[K2Cd12P14O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
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 [P2_1/m]
_cell_length_a [5.4790]
_cell_length_b [27.1... | [0.594,0.318,0.811,0.218,0.867,0.582,0.816,0.109,0.966,0.38,0.802,0.892,0.453,0.072,0.367,0.262,0.202,0.614,0.559,0.622,1.0,0.765,0.66,0.628,0.555,0.55,0.506,0.479,0.451,0.447,0.425,0.418,0.4,0.396,0.351,0.34,0.322,0.317,0.314,0.291] |
COD | 7036923 | Ba2LaNbO6 | data_[Ba4La2Nb2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
La 1.1000 1.9500 1.1720
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.4353]
_cell_length_b [6.0... | [0.815,0.804,0.2,0.406,0.715,0.514,0.816,0.858,0.89,0.974,0.404,0.68,0.816,0.682,0.973,0.975,0.621,0.857,0.623,0.469,1.0,0.867,0.829,0.686,0.602,0.57,0.569,0.506,0.481,0.463,0.414,0.398,0.395,0.391,0.379,0.371,0.369,0.363,0.32,0.308] |
COD | 2241454 | CdPt2Sr2 | data_[Sr4Cd2Pt4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Cd 1.6900 1.5500 1.0900
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [4.5596]
_cell_length_b [5.9351]
_cell_length_c [9.1874]
_ce... | [0.492,0.35,0.848,0.915,0.848,0.887,0.603,0.887,0.435,0.4,0.701,0.56,0.492,0.35,0.936,0.52,0.671,0.883,0.829,0.632,1.0,0.669,0.647,0.585,0.502,0.488,0.423,0.406,0.384,0.38,0.348,0.298,0.275,0.255,0.243,0.24,0.237,0.223,0.198,0.177] |
COD | 2103458 | K2O12P3TiY | data_[K8Y4Ti4.0P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Y 1.2200 1.8000 1.0400
Ti 1.5400 1.4000 0.8517
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... | [0.309,0.309,0.367,0.367,0.486,0.486,0.706,0.706,0.69,0.69,0.915,0.537,0.367,0.621,0.621,0.915,0.621,0.367,0.507,0.621,1.0,0.914,0.498,0.496,0.354,0.334,0.333,0.332,0.318,0.312,0.289,0.274,0.272,0.27,0.257,0.257,0.249,0.248,0.237,0.235] |
COD | 2104461 | BaF4Mn | data_[Ba4Mn4F16]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.2202]
_cell_length_b [15.1002]
_cell_length_c [6.0001]
_... | [0.632,0.816,0.922,0.868,0.96,0.745,0.632,0.745,0.881,0.565,0.937,0.922,0.553,0.44,0.988,0.848,0.764,0.881,0.523,0.523,1.0,0.927,0.908,0.899,0.884,0.868,0.868,0.858,0.827,0.806,0.804,0.791,0.775,0.775,0.753,0.748,0.746,0.744,0.722,0.697] |
COD | 1560953 | 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 [8.7590]
_cell_length_b [8.9870]
_cell_length_c [13.0280]
_c... | [0.267,0.462,0.273,0.339,0.518,0.567,0.342,0.271,0.627,0.564,0.519,0.903,0.697,0.669,0.663,0.225,0.473,0.467,0.648,0.882,1.0,0.76,0.701,0.662,0.547,0.531,0.508,0.507,0.471,0.469,0.449,0.44,0.39,0.385,0.382,0.368,0.349,0.348,0.33,0.328] |
COD | 2103866 | C10Mn2O10 | data_[Mn8C40O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [17.2971]
_cell_length_b [6.8799]
_cell_length_c [14.1257]
_ce... | [0.64,0.74,0.484,0.411,0.527,0.669,0.648,0.393,0.721,0.826,0.457,0.82,0.546,0.854,0.228,0.744,0.921,0.533,0.885,0.53,1.0,0.608,0.442,0.424,0.407,0.378,0.292,0.291,0.271,0.245,0.238,0.234,0.232,0.22,0.215,0.197,0.178,0.176,0.168,0.166] |
COD | 2242811 | F8Li4Zr | data_[Li16Zr4F32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Zr 1.3300 1.5500 0.8600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.5959]
_cell_length_b [9.6218]
_cell_length_c [5.6735]
_ce... | [0.617,0.414,0.888,0.599,0.366,0.869,0.767,0.205,0.983,0.145,0.785,0.537,0.365,0.731,0.416,0.473,0.818,0.709,0.627,0.62,1.0,0.849,0.769,0.73,0.591,0.589,0.539,0.53,0.464,0.458,0.444,0.399,0.396,0.387,0.358,0.354,0.341,0.32,0.307,0.28] |
COD | 2230165 | O12P3RbSn2 | data_[Rb6Sn12P18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
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 [R-3]
_cell_length_a [8.3400]
_cell_length_b [8.340... | [0.842,0.703,0.434,0.367,0.663,0.785,0.831,0.932,0.769,0.768,0.794,0.504,0.668,0.859,0.784,0.717,0.32,0.498,0.806,0.93,1.0,0.996,0.839,0.823,0.783,0.721,0.678,0.477,0.439,0.42,0.278,0.277,0.26,0.205,0.194,0.191,0.181,0.18,0.176,0.132] |
COD | 2101943 | Cl5Mo | data_[Mo8Cl40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.7000]
_cell_length_b [17.8740]
_cell_length_c [6.0850]
_cell_angle_alpha [90.0000]
_cel... | [0.83,0.888,0.408,0.737,0.647,0.394,0.971,0.48,0.964,0.996,0.473,0.517,0.81,0.911,0.817,0.938,0.831,0.507,0.548,0.862,1.0,0.854,0.821,0.678,0.635,0.601,0.599,0.591,0.585,0.576,0.562,0.54,0.53,0.529,0.526,0.511,0.504,0.485,0.483,0.478] |
COD | 2021443 | C2H10Co6O15 | data_[Co6C2O15]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [10.3236]
_cell_length_b [10.3236]
_cell_length_c [3.1224]
_ce... | [0.337,0.657,0.668,0.11,0.337,0.372,0.7,0.668,0.69,0.732,0.221,0.389,0.436,0.7,0.732,0.783,0.333,0.465,0.519,0.752,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0] |
COD | 2239660 | O7Si2Tm2 | data_[Tm4Si4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.8205]
_cell_length_b [8.9062]
_cell_length_c [4.6937]
_cel... | [0.445,0.464,0.633,0.936,0.882,0.531,0.742,0.961,0.65,0.505,0.949,0.184,0.684,0.67,0.873,0.968,0.372,0.633,0.977,0.802,1.0,0.76,0.722,0.685,0.678,0.61,0.607,0.535,0.507,0.495,0.491,0.488,0.459,0.436,0.431,0.425,0.419,0.405,0.381,0.369] |
COD | 2243959 | B2NdRh3 | data_[Nd1B2Rh3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
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 [5.4527]
_cell_length_b [5.4527]
_cell_length_c [3.1107]
_ce... | [0.423,0.423,0.765,0.905,0.663,0.365,0.801,0.881,0.905,0.209,0.568,0.801,0.651,0.537,0.847,0.651,0.209,0.568,0.739,0.984,1.0,0.713,0.538,0.505,0.339,0.334,0.216,0.21,0.207,0.15,0.134,0.107,0.029,0.019,0.011,0.011,0.006,0.006,0.005,0.003] |
COD | 2208335 | H5NO3Se | data_[H10Se2N2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
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 [P-1]
_cell_length_a [5.0660]
_cell_length_b [5.9587]
_... | [0.394,0.32,0.335,0.3,0.321,0.277,0.595,0.206,0.307,0.389,0.568,0.306,0.671,0.659,0.533,0.597,0.69,0.72,0.403,0.664,1.0,0.885,0.733,0.66,0.642,0.638,0.623,0.572,0.539,0.539,0.524,0.518,0.468,0.455,0.421,0.416,0.407,0.407,0.398,0.392] |
COD | 2236302 | AsH9N2O4 | data_[As4H36N8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
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 [P2_1/c]
_cell_length_a [10.9659]
_cell_length_b [6.85... | [0.289,0.336,0.626,0.767,0.347,0.343,0.597,0.481,0.538,0.943,0.54,0.238,0.411,0.54,0.262,0.824,0.411,0.781,0.798,0.969,1.0,0.728,0.712,0.695,0.665,0.641,0.641,0.6,0.59,0.569,0.541,0.519,0.515,0.49,0.467,0.447,0.447,0.435,0.427,0.422] |
COD | 2217089 | FeNaO6Te2 | data_[Na8Fe8Te16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Fe 1.8300 1.4000 0.8525
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [7.8530]
_cell_length_b [13.... | [0.381,0.336,0.564,0.352,0.678,0.515,0.518,0.349,0.64,0.583,0.664,0.898,0.239,0.447,0.295,0.31,0.644,0.324,0.657,0.251,1.0,0.512,0.488,0.485,0.404,0.37,0.37,0.363,0.344,0.331,0.315,0.299,0.291,0.276,0.263,0.26,0.238,0.238,0.235,0.205] |
COD | 1560891 | 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 [12.9620]
_cell_length_b [8.7160]
_cell_length_c [8.9270]
_cel... | [0.273,0.318,0.417,0.449,0.677,0.221,0.478,0.712,0.753,0.872,1.0,0.746,0.583,0.345,0.675,0.891,0.487,0.219,0.401,0.269,1.0,0.8,0.689,0.565,0.561,0.54,0.539,0.486,0.47,0.459,0.451,0.418,0.395,0.367,0.35,0.344,0.279,0.273,0.262,0.256] |
COD | 2104906 | AlO4P | data_[Al12P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
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 [6.1322]
_cell_length_b [14.3465]
_cell_length_c [8.5762]
_... | [0.386,0.712,0.51,0.391,0.958,0.982,0.916,0.899,0.654,0.715,0.41,0.522,0.634,0.276,0.576,0.837,0.423,0.469,0.884,0.562,1.0,0.858,0.514,0.426,0.331,0.294,0.256,0.209,0.176,0.17,0.165,0.157,0.153,0.145,0.14,0.139,0.136,0.126,0.124,0.117] |
COD | 2007629 | NiO12P4Zn | data_[Zn2Ni2P16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Ni 1.9100 1.3500 0.7400
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 [11.6360]
_cell_length_b [8.23... | [0.441,0.638,0.699,0.866,0.798,0.923,0.583,0.949,0.898,0.529,0.949,0.967,0.766,0.857,0.854,0.539,0.951,0.69,0.333,0.802,1.0,0.9,0.772,0.683,0.679,0.623,0.587,0.58,0.57,0.564,0.553,0.544,0.542,0.524,0.504,0.494,0.491,0.487,0.481,0.452] |
COD | 2209034 | CsTe5UZr | data_[Cs2Zr2U2Te10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Zr 1.3300 1.5500 0.8600
U 1.3800 1.7500 0.9913
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Pmma]
_cell_length_a [6.3101]
_cell_length_b [8.22... | [0.489,0.65,0.844,0.367,0.815,0.372,0.539,0.41,0.305,0.623,0.344,0.99,0.498,0.504,0.323,0.575,0.881,0.795,0.717,0.935,1.0,0.706,0.578,0.516,0.456,0.432,0.431,0.398,0.367,0.352,0.35,0.307,0.277,0.267,0.265,0.252,0.231,0.215,0.213,0.212] |
COD | 2300693 | C4CoSc3 | data_[Sc12Co4C16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Co 1.8800 1.3500 0.7683
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.5300]
_cell_length_b [11.9606]
_cell_length_c [5.5350]
_c... | [0.868,0.975,0.7,0.974,0.627,0.575,0.408,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,1.0,0.074,0.065,0.026,0.023,0.004,0.003,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100] |
COD | 2019750 | CB2Li2 | data_[Li4B4C2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
B 2.0400 0.8500 0.4100
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P-4m2]
_cell_length_a [4.1389]
_cell_length_b [4.1389]
_cell_length_c [7.1055]
_cell_... | [0.138,0.486,0.443,0.571,0.276,0.849,0.276,0.658,0.658,0.775,0.775,0.771,0.339,0.863,0.863,0.823,0.722,0.238,0.369,0.369,1.0,0.58,0.522,0.452,0.37,0.358,0.343,0.341,0.34,0.324,0.324,0.279,0.276,0.243,0.242,0.23,0.228,0.214,0.168,0.168] |
COD | 2018117 | Cl2MgO8 | data_[Mg2Cl4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
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 [4.8571]
_cell_length_b [8.4172]
_cell_length_c [7.8730]
_c... | [0.358,0.31,0.268,0.827,0.64,0.482,0.234,0.589,0.313,0.358,0.373,0.477,0.524,0.869,0.529,0.934,0.636,0.641,0.554,0.77,1.0,0.972,0.939,0.686,0.659,0.634,0.603,0.598,0.583,0.522,0.474,0.462,0.434,0.433,0.384,0.384,0.346,0.342,0.311,0.306] |
COD | 2212470 | DyO14P5 | data_[Dy8P40O112]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
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 [12.8934]
_cell_length_b [12.7756]
_cell_length_c [12.4415]
_... | [0.35,0.344,0.717,0.66,0.861,0.894,0.391,0.468,0.603,0.654,0.772,0.548,0.591,0.761,0.518,0.924,0.703,0.468,0.85,0.7,1.0,0.781,0.757,0.703,0.702,0.676,0.617,0.602,0.576,0.568,0.562,0.536,0.532,0.518,0.517,0.504,0.498,0.466,0.462,0.458] |
COD | 1529269 | Al3B4ErO12 | data_[Er3Al9B12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Al 1.6100 1.2500 0.6750
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R32]
_cell_length_a [9.2833]
_cell_length_b [9.2833... | [0.578,0.469,0.951,0.62,0.767,0.74,0.815,0.742,0.729,0.914,0.877,0.949,0.566,0.957,0.986,0.74,0.579,0.815,0.282,0.469,1.0,0.403,0.38,0.363,0.353,0.34,0.335,0.328,0.326,0.3,0.288,0.284,0.281,0.275,0.259,0.254,0.253,0.25,0.245,0.234] |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.