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 | 2107524 | 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 [P4mm]
_cell_length_a [3.9211]
_cell_length_b [3.9211]
_cell_length_c [4.1025]
_cell... | [0.732,0.75,0.634,0.634,0.732,0.619,0.619,0.814,0.936,0.814,0.849,0.849,0.853,0.936,0.762,0.899,0.762,0.899,0.802,0.785,1.0,0.982,0.968,0.903,0.897,0.89,0.884,0.846,0.797,0.789,0.767,0.744,0.724,0.676,0.667,0.578,0.553,0.529,0.52,0.518] |
COD | 2007710 | Na2O7P2Zn | data_[Na8Zn4P8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Zn 1.6500 1.3500 0.8800
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [7.6560]
_cell_length_b [7.... | [0.192,0.771,0.577,0.323,0.412,0.349,0.544,0.823,0.594,0.825,0.628,0.686,0.659,0.801,0.367,0.458,0.831,0.854,0.266,0.718,1.0,0.478,0.438,0.407,0.399,0.324,0.313,0.276,0.255,0.254,0.244,0.223,0.219,0.21,0.208,0.203,0.197,0.188,0.181,0.172] |
COD | 2020731 | Cd23Ce6Te | data_[Ce24Cd92Te4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Cd 1.6900 1.5500 1.0900
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [14.1632]
_cell_length_b [14.1632]
_cell_length_c [14.163... | [0.573,0.844,0.765,0.365,0.765,0.624,0.549,0.905,0.508,0.917,0.761,0.716,0.905,0.629,0.886,0.47,0.492,0.398,0.905,0.549,1.0,0.367,0.243,0.176,0.164,0.151,0.099,0.09,0.065,0.054,0.042,0.039,0.039,0.034,0.032,0.032,0.031,0.028,0.027,0.024] |
COD | 2017525 | Cs2O11P2V2 | data_[Cs8V8P8O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
V 1.6300 1.3500 0.7775
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 [8.9180]
_cell_length_b [16.947... | [0.727,0.409,0.321,0.471,0.704,0.18,0.18,0.595,0.422,0.931,0.499,0.817,0.391,0.693,0.437,0.624,0.681,0.534,0.706,0.49,1.0,0.977,0.921,0.886,0.865,0.795,0.783,0.673,0.666,0.664,0.643,0.617,0.598,0.566,0.552,0.538,0.48,0.467,0.46,0.448] |
COD | 2016598 | Dy2Ni7Sn3 | data_[Dy16Ni56Sn24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Ni 1.9100 1.3500 0.7400
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [8.5964]
_cell_length_b [23.6415]
_cell_length_c [7.5383]... | [0.536,0.926,0.802,0.492,0.969,0.435,0.644,0.757,0.866,0.652,0.511,0.8,0.43,0.467,0.897,0.767,0.843,0.902,0.92,0.434,1.0,0.61,0.327,0.276,0.204,0.194,0.192,0.189,0.185,0.162,0.133,0.124,0.116,0.099,0.089,0.081,0.076,0.076,0.073,0.066] |
COD | 2104769 | 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 [7.7333]
_cell_length_b [8.1730]
_cell_length_c [5.8228]
_cel... | [0.492,0.241,0.385,0.759,0.524,0.421,0.982,0.537,0.736,0.483,0.765,0.12,0.71,0.354,0.323,0.665,0.832,0.441,0.751,0.741,1.0,0.517,0.474,0.443,0.357,0.345,0.324,0.319,0.304,0.3,0.29,0.277,0.262,0.251,0.242,0.227,0.2,0.199,0.197,0.197] |
COD | 2312688 | Al4Ba6O15Y2 | data_[Ba12Y4Al8O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Y 1.2200 1.8000 1.0400
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [7.8310]
_cell_length_b [5.899... | [0.398,0.54,0.547,0.62,0.515,0.62,0.626,0.7,0.626,0.7,0.547,0.673,0.754,0.54,0.473,0.398,0.473,0.62,0.626,0.7,1.0,0.714,0.713,0.659,0.643,0.625,0.623,0.588,0.579,0.579,0.571,0.563,0.56,0.557,0.55,0.543,0.538,0.525,0.524,0.499] |
COD | 2229262 | O7S3Si2Y4 | data_[Y32Si16S24O56]
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
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [11.6706]
_cell_length_b [... | [0.453,0.699,0.887,0.784,0.872,0.98,0.846,0.801,0.98,0.581,0.601,0.796,0.453,0.799,0.635,0.59,0.811,0.811,0.399,0.857,1.0,0.57,0.452,0.372,0.351,0.32,0.311,0.301,0.287,0.22,0.199,0.195,0.173,0.163,0.148,0.139,0.116,0.112,0.077,0.073] |
COD | 2212397 | BF4NO2 | data_[B4N4O8F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
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 [P2_1/c]
_cell_length_a [6.5567]
_cell_length_b [6.8243]
... | [0.541,0.917,0.7,0.95,0.496,0.662,0.637,0.816,0.917,0.466,0.577,0.336,0.695,0.701,0.505,0.846,0.485,0.779,0.99,0.774,1.0,0.975,0.926,0.906,0.878,0.83,0.748,0.668,0.643,0.642,0.631,0.574,0.543,0.536,0.532,0.531,0.519,0.515,0.495,0.492] |
COD | 2014561 | AlGdO3 | data_[Gd4Al4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.3049]
_cell_length_b [7.4485]
_cell_length_c [5.2537]
_cel... | [0.789,0.467,0.265,0.444,0.464,0.379,0.594,0.543,0.542,0.846,0.957,0.902,0.375,0.23,0.722,0.837,0.798,0.677,0.446,0.832,1.0,0.922,0.848,0.848,0.802,0.795,0.751,0.751,0.75,0.75,0.718,0.701,0.639,0.61,0.58,0.568,0.563,0.535,0.516,0.502] |
COD | 2230973 | MnS17U8 | data_[U16Mn2S34]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
Mn 1.5500 1.4000 0.6483
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.3549]
_cell_length_b [8.3893]
_cell_length_c [10.4927]
_ce... | [0.575,0.844,0.388,0.323,0.303,0.965,0.711,0.323,0.523,0.444,0.91,0.428,0.489,0.9,0.51,0.541,0.963,0.966,0.513,0.902,1.0,0.447,0.441,0.421,0.399,0.397,0.349,0.347,0.311,0.301,0.291,0.289,0.261,0.256,0.253,0.252,0.252,0.247,0.238,0.237] |
COD | 2104264 | O8V4Yb | data_[Yb4V16O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.7487]
_cell_length_b [10.6229]
_cell_length_c [10.7179]
_... | [0.375,0.574,0.78,0.703,0.702,0.419,0.418,0.59,0.788,0.942,0.593,0.76,0.759,0.974,0.891,0.894,0.898,0.664,0.662,0.995,1.0,0.784,0.649,0.632,0.625,0.591,0.591,0.585,0.579,0.563,0.534,0.52,0.518,0.507,0.501,0.5,0.499,0.482,0.481,0.465] |
COD | 2014793 | CeI3O9 | data_[Ce4I12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.9188]
_cell_length_b [5.9619]
_cell_length_c [16.8370]
_c... | [0.521,0.365,0.288,0.749,0.511,0.38,0.555,0.543,0.924,0.771,0.766,0.235,0.508,0.724,0.765,0.452,0.278,0.453,0.509,0.706,1.0,0.851,0.813,0.711,0.709,0.662,0.548,0.422,0.372,0.37,0.364,0.33,0.322,0.314,0.302,0.298,0.298,0.29,0.27,0.239] |
COD | 2022935 | CaF6H4O2Si | data_[Ca2Si2H8O4F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Si 1.9000 1.1000 0.5400
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_H-M [P2/c]
_cell_length_a [... | [0.192,0.749,0.544,0.309,0.57,0.366,0.955,0.443,0.672,0.502,0.583,0.611,0.852,0.583,0.737,0.562,0.638,0.803,0.681,0.901,1.0,0.696,0.695,0.604,0.595,0.444,0.425,0.389,0.38,0.357,0.355,0.353,0.338,0.317,0.304,0.3,0.298,0.275,0.275,0.269] |
COD | 1560895 | 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 [8.7100]
_cell_length_b [8.9270]
_cell_length_c [12.9620]
_c... | [0.522,0.569,0.522,0.464,0.478,0.478,0.631,0.91,0.471,0.652,0.889,0.889,0.666,0.666,0.318,0.38,0.414,0.414,0.81,0.969,1.0,0.954,0.951,0.851,0.709,0.693,0.684,0.677,0.596,0.586,0.533,0.525,0.507,0.502,0.499,0.492,0.486,0.486,0.457,0.443] |
COD | 2207378 | I6OSm4 | data_[Sm8I12O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [10.4415]
_cell_length_b [10.4415]
_cell_length_c [8.0464]
_c... | [0.511,0.798,0.397,0.289,0.381,0.218,0.629,0.683,0.862,0.511,0.549,0.417,0.927,0.714,0.966,0.289,0.315,0.511,0.397,0.484,1.0,0.865,0.75,0.718,0.717,0.64,0.439,0.438,0.436,0.42,0.394,0.339,0.328,0.315,0.313,0.311,0.309,0.303,0.301,0.293] |
COD | 2234591 | B2Na3O6Sc | data_[Na6Sc2B4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sc 1.3600 1.6000 0.8850
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.0739]
_cell_length_b [8.99... | [0.408,0.586,0.445,0.747,0.407,0.461,0.489,0.529,0.667,0.461,0.716,0.851,0.819,0.219,0.791,0.589,0.826,0.696,0.939,0.616,1.0,0.887,0.818,0.765,0.677,0.673,0.668,0.659,0.643,0.592,0.583,0.551,0.535,0.426,0.423,0.408,0.377,0.345,0.318,0.315] |
COD | 2018956 | FInO5Te2 | data_[In8Te16O40F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
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 [C222_1]
_cell_length_a [6.9640]
_cell_length_b [11.... | [0.303,0.343,0.624,0.483,0.634,0.514,0.407,0.791,0.664,0.773,0.928,0.696,0.542,0.618,0.463,0.672,0.584,0.66,0.514,0.648,1.0,0.475,0.466,0.449,0.437,0.342,0.307,0.297,0.295,0.275,0.246,0.242,0.239,0.22,0.218,0.207,0.205,0.202,0.198,0.176] |
COD | 1551194 | BaH2O4Te | data_[Ba4Te4H8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
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 [P2_1/c]
_cell_length_a [7.7252]
_cell_length_b [7.58... | [0.355,0.347,0.574,0.331,0.574,0.547,0.835,0.449,0.616,0.656,0.473,0.59,0.899,0.766,0.641,0.419,0.609,0.609,0.577,0.304,1.0,0.842,0.719,0.718,0.68,0.58,0.543,0.509,0.461,0.441,0.435,0.43,0.417,0.416,0.411,0.372,0.367,0.35,0.329,0.328] |
COD | 2300694 | 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 [5.5124]
_cell_length_b [11.9341]
_cell_length_c [5.5167]
_c... | [0.871,0.871,0.871,0.409,0.998,0.506,0.702,0.978,0.577,0.41,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,1.0,0.119,0.065,0.065,0.022,0.014,0.003,0.002,0.0,0.0,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100] |
COD | 2300490 | 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 [8.4420]
_cell_length_b [10.569... | [0.142,0.274,0.607,0.3,0.234,0.313,0.476,0.496,0.372,0.333,0.235,0.61,0.788,0.772,0.343,0.54,0.97,0.563,0.645,0.755,1.0,0.918,0.875,0.857,0.839,0.837,0.806,0.714,0.691,0.642,0.611,0.581,0.579,0.498,0.497,0.484,0.464,0.459,0.456,0.455] |
COD | 1560900 | 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 [13.0640]
_cell_length_b [8.7705]
_cell_length_c [8.9925]
_cel... | [0.316,0.707,0.672,0.474,0.992,0.865,0.579,0.71,0.74,0.669,0.343,0.884,0.267,0.567,0.613,0.652,0.218,0.337,0.483,0.503,1.0,0.725,0.719,0.689,0.511,0.5,0.489,0.484,0.443,0.42,0.414,0.397,0.38,0.341,0.333,0.332,0.329,0.327,0.319,0.316] |
COD | 1560877 | 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 [8.7270]
_cell_length_b [8.9220]
_cell_length_c [12.9690]
_c... | [0.269,0.668,0.669,0.464,0.669,0.669,0.477,0.63,0.26,0.81,0.471,0.38,0.318,0.888,0.521,0.471,0.677,0.579,0.666,0.581,1.0,0.567,0.529,0.499,0.486,0.467,0.463,0.427,0.354,0.352,0.337,0.321,0.309,0.3,0.299,0.295,0.294,0.291,0.288,0.286] |
COD | 2208732 | S3U | data_[U2S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.3738]
_cell_length_b [3.9598]
_cell_length_c [9.0320]
_cell_angle_alpha [90.0000]
_cell_ang... | [0.306,0.373,0.646,0.478,0.562,0.785,0.478,0.273,0.626,0.603,0.626,0.509,0.69,0.618,0.447,0.522,0.803,0.789,0.789,0.334,1.0,0.897,0.534,0.523,0.497,0.49,0.483,0.473,0.461,0.459,0.446,0.43,0.429,0.414,0.398,0.379,0.374,0.369,0.351,0.349] |
COD | 2011058 | Cl6FeK3Na | data_[K18Na6Fe6Cl36]
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
Fe 1.8300 1.4000 0.8525
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [11.8930]
_cell_length_b [11... | [0.67,0.758,0.758,0.913,0.67,0.518,0.558,0.661,0.99,0.93,0.362,0.941,0.272,0.847,0.73,0.264,0.883,0.627,0.753,0.518,1.0,0.802,0.782,0.475,0.426,0.399,0.238,0.232,0.203,0.198,0.195,0.184,0.156,0.151,0.1,0.095,0.093,0.086,0.082,0.08] |
COD | 2214071 | PS4SrTl | data_[Sr4Tl4P4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Tl 1.6200 1.9000 1.3325
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.2985]
_cell_length_b [6.600... | [0.322,0.485,0.224,0.456,0.665,0.567,0.754,0.315,0.683,0.321,0.396,0.46,0.618,0.997,0.499,0.246,0.528,0.824,0.539,0.457,1.0,0.994,0.891,0.864,0.755,0.431,0.43,0.411,0.353,0.319,0.317,0.314,0.293,0.282,0.267,0.256,0.242,0.231,0.228,0.213] |
COD | 2222402 | Ni2O14P4Si | data_[Si4Ni8P16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
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 [16.8615]
_cell_length_b [4.89... | [0.335,0.57,0.651,0.724,0.693,0.932,0.9,0.93,0.541,0.39,0.697,0.491,0.68,0.634,0.675,0.831,0.874,0.931,0.658,0.273,1.0,0.99,0.918,0.913,0.747,0.735,0.663,0.624,0.607,0.6,0.582,0.581,0.575,0.572,0.54,0.536,0.531,0.503,0.486,0.484] |
COD | 2019540 | GdNaS2 | data_[Na3Gd3S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Gd 1.2000 1.8000 1.0750
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.0138]
_cell_length_b [4.0138]
_cell_length_c [19.8780]
_cel... | [0.8,0.824,0.801,0.943,0.454,0.525,0.923,0.983,0.797,0.38,0.587,0.995,0.824,0.801,0.525,0.38,0.797,0.587,-100,-100,1.0,0.988,0.789,0.57,0.501,0.384,0.367,0.353,0.316,0.286,0.277,0.227,0.11,0.074,0.034,0.026,0.025,0.022,-100,-100] |
COD | 2104055 | Gd2S5Sn | data_[Gd4Sn2S10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [7.7330]
_cell_length_b [11.2900]
_cell_length_c [3.8217]
_ce... | [0.528,0.47,0.816,0.943,0.601,0.352,0.84,0.56,0.53,0.504,0.729,0.966,0.27,0.478,0.658,0.78,0.913,0.846,0.553,0.591,1.0,0.874,0.868,0.81,0.758,0.637,0.592,0.587,0.581,0.571,0.562,0.537,0.432,0.365,0.337,0.296,0.291,0.289,0.285,0.269] |
COD | 2104462 | 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 [4.2187]
_cell_length_b [15.0985]
_cell_length_c [6.0007]
_... | [0.598,0.662,0.632,0.495,0.535,0.535,0.349,0.294,0.816,0.816,0.922,0.868,0.934,0.96,0.745,0.864,0.632,0.745,0.881,0.937,1.0,0.994,0.944,0.941,0.907,0.897,0.888,0.886,0.885,0.871,0.864,0.856,0.848,0.836,0.809,0.808,0.8,0.799,0.783,0.765] |
COD | 2228901 | BO7PZn3 | data_[Zn18B6P6O42]
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
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-6]
_cell_length_a [8.4624]
_cell_length_b [8.4624]
... | [0.408,0.408,0.385,0.385,0.571,0.571,0.736,0.736,0.768,0.721,0.768,0.721,0.233,0.721,0.233,0.869,0.721,0.869,0.64,0.64,1.0,0.884,0.878,0.84,0.757,0.705,0.686,0.685,0.504,0.498,0.494,0.484,0.443,0.417,0.408,0.396,0.391,0.389,0.27,0.252] |
COD | 2107534 | 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 [3.9734]
_cell_length_b [3.9734]
_cell_length_c [3.9734]
_cel... | [0.739,0.63,0.84,0.938,0.889,0.79,0.79,0.985,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,1.0,0.881,0.694,0.611,0.464,0.427,0.363,0.261,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100] |
COD | 2103614 | CoF2 | data_[Co2F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [4.6956]
_cell_length_b [4.6956]
_cell_length_c [3.1793]
_cell_angle_alpha [90.0000]
_cell... | [0.426,0.378,0.796,0.694,0.58,0.298,0.58,0.936,0.911,0.739,0.98,0.911,0.883,0.436,0.883,0.426,0.694,0.614,0.535,0.986,1.0,0.939,0.873,0.835,0.785,0.65,0.629,0.627,0.547,0.523,0.492,0.459,0.446,0.428,0.406,0.406,0.378,0.338,0.267,0.2] |
COD | 2014944 | CrHg3O8Pb2 | data_[Cr4Hg12Pb8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Hg 2.0000 1.5000 1.2450
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.5408]
_cell_length_b [2... | [0.94,0.334,0.174,0.4,0.963,0.759,0.315,0.792,0.673,0.882,0.703,0.525,0.517,0.321,0.694,0.847,0.971,0.809,0.659,0.357,1.0,0.836,0.365,0.305,0.251,0.204,0.196,0.181,0.181,0.178,0.17,0.169,0.165,0.161,0.154,0.153,0.145,0.141,0.138,0.128] |
COD | 2206406 | As3Cs3Fe2O12 | data_[Cs12Fe8As12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Fe 1.8300 1.4000 0.8525
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [18.8930]
_cell_length_b [1... | [0.204,0.414,0.687,0.806,0.414,0.401,0.855,0.792,0.636,0.564,0.552,0.97,0.957,0.741,0.993,0.777,0.714,0.769,0.883,0.717,1.0,0.614,0.424,0.375,0.28,0.274,0.26,0.25,0.243,0.175,0.158,0.135,0.121,0.115,0.097,0.09,0.086,0.083,0.081,0.065] |
COD | 2230028 | Cl6DyNa3 | data_[Na6Dy2Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Dy 1.2200 1.7500 1.1310
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.8791]
_cell_length_b [7.2816]
_cell_length_c [12.1988]... | [0.328,0.498,0.392,0.399,0.504,0.482,0.437,0.332,0.495,0.322,0.444,0.597,0.48,0.672,0.443,0.862,0.589,0.594,0.482,0.905,1.0,0.796,0.746,0.668,0.662,0.652,0.571,0.557,0.505,0.467,0.439,0.438,0.42,0.416,0.407,0.403,0.4,0.398,0.379,0.361] |
COD | 2012621 | Hg3O10Se3 | data_[Hg6Se6O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [8.3979]
_cell_length_b [5.3327]
_cell_length_c [11.1482]
_ce... | [0.264,0.316,0.456,0.42,0.556,0.425,0.422,0.248,0.248,0.538,0.512,0.547,0.63,0.409,0.632,0.891,0.615,0.63,0.896,0.528,1.0,0.984,0.895,0.863,0.762,0.732,0.676,0.634,0.63,0.489,0.487,0.487,0.478,0.467,0.458,0.445,0.44,0.439,0.42,0.41] |
COD | 2012432 | Ca3Mn2O7 | data_[Ca12Mn8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [19.4177]
_cell_length_b [5.2421]
_cell_length_c [5.2347]
... | [0.557,0.38,0.394,0.801,0.833,0.642,0.977,0.881,0.922,0.946,0.411,0.756,0.865,0.868,0.78,0.308,0.933,0.203,0.638,0.987,1.0,0.822,0.818,0.715,0.71,0.659,0.561,0.537,0.507,0.506,0.323,0.256,0.254,0.216,0.212,0.17,0.164,0.158,0.157,0.148] |
COD | 2022928 | B4CrY | data_[Y4Cr4B16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Cr 1.6600 1.4000 0.9400
B 2.0400 0.8500 0.4100
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [5.9425]
_cell_length_b [11.4831]
_cell_length_c [3.4642]
_cell... | [0.171,0.085,0.62,0.7,0.613,0.346,0.694,0.811,0.258,0.769,0.641,0.805,0.72,0.674,0.599,0.763,0.751,0.591,0.527,0.829,1.0,0.62,0.48,0.438,0.384,0.361,0.35,0.292,0.255,0.247,0.221,0.216,0.205,0.198,0.192,0.191,0.184,0.151,0.142,0.135] |
COD | 2236685 | Li2MnO4Si | data_[Li4Mn2Si2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [6.3133]
_cell_length_b [5.3... | [0.712,0.314,0.314,0.852,0.371,0.401,0.241,0.241,0.444,0.668,0.668,0.616,0.616,0.794,0.794,0.929,0.929,0.953,0.953,0.516,1.0,0.99,0.984,0.957,0.623,0.549,0.542,0.526,0.523,0.507,0.505,0.462,0.449,0.443,0.441,0.433,0.431,0.314,0.313,0.291] |
COD | 2013632 | HO5RbSi2 | data_[Rb4Si8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.8140]
_cell_length_b [8.2670]
_cell_length_c [4.8147]
_ce... | [0.31,0.486,0.325,0.285,0.415,0.332,0.753,0.842,0.608,0.639,0.685,0.897,0.539,0.755,0.703,0.603,0.953,0.309,0.891,0.867,1.0,0.906,0.719,0.668,0.573,0.568,0.435,0.388,0.384,0.383,0.367,0.358,0.349,0.347,0.337,0.303,0.292,0.292,0.288,0.276] |
COD | 1560904 | 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 [12.9880]
_cell_length_b [8.7130]
_cell_length_c [8.9390]
_cel... | [0.273,0.318,0.417,0.221,0.448,0.677,0.477,0.753,0.712,0.872,0.583,0.715,0.674,0.891,0.219,0.268,0.345,0.487,0.339,0.571,1.0,0.959,0.74,0.644,0.6,0.595,0.55,0.549,0.534,0.493,0.447,0.38,0.371,0.35,0.339,0.322,0.311,0.299,0.297,0.296] |
COD | 4124696 | Al2Ca4MgO14Si3 | data_[Ca4Mg1Al2Si3O14]
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
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_len... | [0.438,0.682,0.579,0.967,0.626,0.738,0.865,0.494,0.815,0.623,0.891,0.522,0.286,0.867,0.845,0.408,0.853,0.663,0.494,0.752,1.0,0.725,0.326,0.311,0.265,0.265,0.255,0.251,0.244,0.228,0.204,0.194,0.188,0.17,0.161,0.141,0.141,0.12,0.117,0.115] |
COD | 2241717 | Ca2H8Mn2O17Si4 | data_[Ca4Mn4Si8H16O34]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Mn 1.5500 1.4000 0.6483
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a ... | [0.827,0.815,0.919,0.524,0.587,0.908,0.471,0.69,0.464,0.424,0.429,0.666,0.443,0.689,0.596,0.399,0.328,0.409,0.81,0.914,1.0,0.714,0.537,0.499,0.474,0.443,0.41,0.408,0.399,0.393,0.387,0.381,0.38,0.37,0.368,0.344,0.341,0.339,0.315,0.276] |
COD | 2229037 | MoPt3Si4 | data_[Si16Mo4Pt12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
Mo 2.1600 1.4500 0.7750
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.5121]
_cell_length_b [3.4951]
_cell_length_c [24.3078]
... | [0.361,0.581,0.474,0.699,0.271,0.679,0.773,0.65,0.626,0.755,0.326,0.541,0.216,0.788,0.619,0.976,0.989,0.722,0.664,0.493,1.0,0.902,0.601,0.567,0.523,0.498,0.49,0.485,0.432,0.429,0.413,0.404,0.384,0.339,0.325,0.277,0.277,0.273,0.26,0.258] |
COD | 2104042 | NaO6Si2Ti | data_[Na2Ti2Si4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ti 1.5400 1.4000 0.8517
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.2977]
_cell_length_b [6.527... | [0.74,0.733,0.625,0.624,0.628,0.827,0.826,0.851,0.859,0.831,0.926,0.735,0.784,0.742,0.398,0.7,0.682,0.401,0.683,0.338,1.0,0.974,0.697,0.662,0.642,0.633,0.629,0.619,0.591,0.58,0.569,0.552,0.55,0.539,0.534,0.53,0.52,0.517,0.492,0.476] |
COD | 2239531 | I10NiY6 | data_[Y6Ni1I10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Ni 1.9100 1.3500 0.7400
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.5702]
_cell_length_b [9.4904]
_cell_length_c [9.4990]
_cell_a... | [0.41,0.285,0.318,0.482,0.49,0.518,0.364,0.568,0.493,0.628,0.609,0.68,0.503,0.873,0.659,0.586,0.955,0.304,0.813,0.889,1.0,0.995,0.843,0.693,0.677,0.636,0.579,0.537,0.505,0.501,0.414,0.391,0.371,0.346,0.298,0.285,0.271,0.256,0.254,0.243] |
COD | 1560936 | 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 [8.7520]
_cell_length_b [8.9830]
_cell_length_c [13.0190]
_c... | [0.267,0.462,0.274,0.339,0.271,0.568,0.564,0.904,0.342,0.628,0.663,0.648,0.225,0.698,0.882,0.671,0.473,0.885,0.902,0.478,1.0,0.649,0.592,0.545,0.459,0.451,0.422,0.396,0.378,0.37,0.359,0.334,0.33,0.287,0.286,0.28,0.273,0.262,0.26,0.254] |
COD | 2019135 | 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 ... | [0.346,0.411,0.326,0.392,0.5,0.351,0.554,0.236,0.418,0.541,0.645,0.352,0.159,0.604,0.697,0.955,0.273,0.562,0.703,0.34,1.0,0.945,0.888,0.64,0.608,0.581,0.567,0.555,0.511,0.51,0.507,0.477,0.454,0.427,0.377,0.369,0.352,0.35,0.341,0.33] |
COD | 1560920 | 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 [8.7300]
_cell_length_b [8.9900]
_cell_length_c [13.0400]
_c... | [0.272,0.272,0.341,0.461,0.518,0.667,0.902,0.697,0.902,0.647,0.467,0.882,0.882,0.377,0.805,0.673,0.962,0.962,0.673,0.486,1.0,0.96,0.76,0.727,0.588,0.529,0.467,0.459,0.43,0.419,0.401,0.375,0.372,0.361,0.341,0.337,0.335,0.326,0.323,0.313] |
COD | 1567506 | BFeO3 | data_[Fe6B6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [4.2510]
_cell_length_b [4.2510]
_cell_length_c [11.7720]
_cell... | [0.657,0.753,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,1.0,0.793,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100] |
COD | 2020535 | BGe2Li4 | data_[Li12Ge6B3]
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
B 2.0400 0.8500 0.4100
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.4603]
_cell_length_b [4.4603]
_cell_length_c [18.3197]
_cel... | [0.71,0.336,0.479,0.838,0.525,0.991,0.374,0.563,0.854,0.699,0.494,0.494,0.861,0.943,0.838,0.791,0.9,0.787,-100,-100,1.0,0.699,0.676,0.575,0.547,0.464,0.31,0.304,0.236,0.204,0.051,0.05,0.033,0.032,0.025,0.025,0.018,0.018,-100,-100] |
COD | 2014024 | C8H6Ba2O19Zr | data_[Ba8Zr4C32O76]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Zr 1.3300 1.5500 0.8600
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 [9.8301]
_cell_length_b [29.03... | [0.314,0.449,0.98,0.504,0.484,0.314,0.247,0.579,0.504,0.562,0.755,0.738,0.135,0.386,0.272,0.42,0.786,0.408,0.525,0.477,1.0,0.756,0.705,0.681,0.618,0.617,0.611,0.603,0.552,0.505,0.49,0.486,0.475,0.47,0.455,0.392,0.378,0.376,0.376,0.354] |
COD | 2201129 | CuH5O5P | data_[Cu4P4H20O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
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_12_12_1]
_cell_length_a [6.6906]
_cell_length_b [7... | [0.199,0.504,0.433,0.447,0.29,0.765,0.549,0.466,0.633,0.614,0.614,0.98,0.813,0.371,0.813,0.359,0.618,0.752,0.618,0.493,1.0,0.665,0.624,0.615,0.586,0.561,0.545,0.523,0.505,0.478,0.475,0.419,0.413,0.403,0.398,0.392,0.386,0.385,0.361,0.351] |
COD | 1560874 | GdO14P5 | data_[Gd4P20O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmna]
_cell_length_a [12.9250]
_cell_length_b [8.7360]
_cell_length_c [8.8860]
_cel... | [0.273,0.676,0.478,0.222,0.755,0.872,0.583,0.997,0.746,0.714,0.658,0.889,0.572,0.62,0.402,0.977,0.845,0.509,0.22,0.474,1.0,0.676,0.644,0.639,0.45,0.443,0.405,0.402,0.401,0.373,0.344,0.32,0.284,0.265,0.248,0.248,0.245,0.237,0.237,0.213] |
COD | 1560939 | 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 [8.7540]
_cell_length_b [8.9840]
_cell_length_c [13.0230]
_c... | [0.267,0.462,0.273,0.339,0.342,0.564,0.271,0.567,0.903,0.225,0.628,0.519,0.518,0.467,0.662,0.648,0.698,0.663,0.882,0.885,1.0,0.714,0.651,0.637,0.502,0.455,0.451,0.446,0.42,0.411,0.403,0.386,0.368,0.348,0.347,0.347,0.316,0.306,0.292,0.283] |
COD | 2204096 | CuGd2RbS4 | data_[Rb4Gd8Cu4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Gd 1.2000 1.8000 1.0750
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.0030]
_cell_length_b [13.7... | [0.525,0.434,0.978,0.594,0.932,0.597,0.7,0.466,0.757,0.362,0.954,0.86,0.688,0.753,0.792,0.724,0.494,0.695,0.582,0.964,1.0,0.545,0.453,0.453,0.405,0.4,0.354,0.322,0.317,0.316,0.301,0.236,0.218,0.209,0.203,0.201,0.191,0.19,0.178,0.165] |
COD | 2007516 | C6H13N5S2Zn | data_[Zn4C24S8N20]
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
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [8.6388]
_cell_length_b [12.92... | [0.491,0.275,0.565,0.456,0.329,0.509,0.353,0.245,0.275,0.896,0.473,0.719,0.29,0.565,0.596,0.534,0.357,0.177,0.595,0.633,1.0,0.973,0.772,0.441,0.431,0.374,0.344,0.329,0.309,0.301,0.286,0.283,0.275,0.272,0.262,0.258,0.256,0.251,0.225,0.225] |
COD | 2019917 | As2O7SrZn | data_[Sr4Zn4As8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
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 [5.5114]
_cell_length_b [8.... | [0.361,0.286,0.365,0.597,0.691,0.315,0.475,0.425,0.791,0.747,0.6,0.617,0.722,0.37,0.625,0.57,0.903,0.336,0.901,0.308,1.0,0.958,0.507,0.451,0.446,0.443,0.442,0.411,0.395,0.379,0.376,0.303,0.293,0.288,0.277,0.275,0.271,0.263,0.258,0.253] |
COD | 2203357 | F5H2NaOU | data_[Na8U8H8O8F40]
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
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_H-M [Pbcn]
_cell_length_a [6.... | [0.523,0.707,0.556,0.423,0.562,0.573,0.61,0.485,0.67,0.919,0.573,0.299,0.558,0.312,0.537,0.489,0.274,0.66,0.597,0.524,1.0,0.88,0.838,0.776,0.755,0.748,0.743,0.727,0.7,0.663,0.657,0.631,0.616,0.596,0.581,0.536,0.534,0.485,0.482,0.479] |
COD | 2003129 | AlLiO6Si2 | data_[Li4Al4Si8O24]
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
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 [9.4620]
_cell_length_b [8.39... | [0.639,0.325,0.858,0.606,0.945,0.961,0.91,0.809,0.347,0.674,0.612,0.325,1.0,0.744,0.687,0.826,0.591,0.851,0.986,0.983,1.0,0.96,0.647,0.646,0.609,0.591,0.523,0.515,0.508,0.482,0.471,0.469,0.461,0.421,0.418,0.418,0.407,0.407,0.406,0.406] |
COD | 2019827 | H6MnO6Sn | data_[Mn4Sn4H24O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Sn 1.9600 1.4500 0.8300
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2/n]
_cell_length_a [7.8655]
_cell_length_b [7.8... | [0.251,0.251,0.513,0.578,0.577,0.577,0.513,0.638,0.638,0.578,0.357,0.638,0.359,0.442,0.752,0.901,0.901,0.901,0.804,0.801,1.0,0.949,0.743,0.676,0.668,0.657,0.637,0.613,0.606,0.579,0.552,0.515,0.475,0.463,0.383,0.358,0.353,0.342,0.331,0.329] |
COD | 2226325 | Lu4O36P12 | data_[Lu16P48O144]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-43d]
_cell_length_a [14.6920]
_cell_length_b [14.6920]
_cell_length_c [14.6920]... | [0.383,0.838,0.695,0.687,0.345,0.551,0.845,0.596,0.756,0.371,0.83,0.874,0.772,0.741,0.484,0.902,0.895,0.986,0.972,0.663,1.0,0.428,0.217,0.192,0.18,0.161,0.135,0.134,0.134,0.125,0.117,0.116,0.111,0.111,0.108,0.107,0.104,0.102,0.095,0.09] |
COD | 2003125 | DyFeO3 | data_[Dy4Fe4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.5957]
_cell_length_b [7.6290]
_cell_length_c [5.3009]
_cel... | [0.259,0.425,0.798,0.572,0.461,0.62,0.909,0.834,0.957,0.444,0.496,0.869,0.808,0.939,0.739,0.829,0.732,0.704,0.226,0.593,1.0,0.978,0.873,0.844,0.833,0.69,0.629,0.616,0.597,0.582,0.547,0.533,0.528,0.5,0.492,0.472,0.432,0.428,0.421,0.362] |
COD | 2010985 | B3Ga2Li2O9Rb | data_[Rb2Li4Ga4B6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Li 0.9800 1.4500 0.9000
Ga 1.8100 1.3000 0.7600
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a... | [0.433,0.315,0.78,0.285,0.626,0.855,0.516,0.774,0.472,0.705,0.267,0.78,0.408,0.599,0.647,0.623,0.826,0.349,0.599,0.639,1.0,0.996,0.996,0.87,0.84,0.762,0.676,0.635,0.607,0.597,0.569,0.558,0.546,0.491,0.487,0.433,0.429,0.411,0.404,0.392] |
COD | 2018255 | H8NO11RbTe4 | data_[Rb8Te32N8O88]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Te 2.1000 1.4000 1.2933
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 [24.4409]
_cell_length_b [6.54... | [0.814,0.833,0.311,0.222,0.431,0.326,0.302,0.996,0.836,0.513,0.3,0.954,0.525,0.56,0.463,0.634,0.705,0.414,0.907,0.653,1.0,0.845,0.772,0.772,0.649,0.465,0.389,0.377,0.334,0.33,0.322,0.322,0.32,0.301,0.3,0.29,0.264,0.263,0.249,0.246] |
COD | 2300484 | F3NaNi | data_[Na4Ni4F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ni 1.9100 1.3500 0.7400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.0294]
_cell_length_b [10.0534]
_cell_length_c [7.3938]
_ce... | [0.713,0.809,0.547,0.483,0.866,0.944,0.726,0.824,0.267,0.577,0.84,0.962,0.98,0.773,0.692,0.614,0.526,0.854,0.897,0.826,1.0,0.659,0.532,0.44,0.379,0.304,0.233,0.198,0.196,0.153,0.134,0.126,0.115,0.113,0.11,0.08,0.048,0.021,0.013,0.008] |
COD | 2012036 | Mo27Rb5Se31 | data_[Rb10Mo54Se62]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Mo 2.1600 1.4500 0.7750
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [9.5208]
_cell_length_b [9.5208]
_cell_length_c [37.511... | [0.486,0.758,0.937,0.913,0.979,0.362,0.888,0.569,0.842,0.793,0.477,0.934,0.579,0.776,0.942,0.444,0.614,0.844,0.316,0.94,1.0,0.776,0.421,0.393,0.338,0.329,0.294,0.258,0.245,0.239,0.215,0.213,0.213,0.202,0.199,0.191,0.184,0.184,0.178,0.175] |
COD | 1529435 | F3K3O3W | data_[K12W4O12F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
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 [8.7958]
_cell_length_b [8.7958]... | [0.83,0.456,0.194,0.392,0.66,0.988,0.83,0.939,0.499,0.789,0.939,0.602,0.789,0.602,0.86,0.392,-100,-100,-100,-100,1.0,0.957,0.656,0.647,0.643,0.627,0.447,0.41,0.4,0.397,0.314,0.308,0.302,0.283,0.27,0.185,-100,-100,-100,-100] |
COD | 2013657 | LiO26Si6Y9 | data_[Li1Y9Si6O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Y 1.2200 1.8000 1.0400
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [9.3108]
_cell_length_b [9.31... | [0.499,0.245,0.543,0.675,0.814,0.749,0.37,0.737,0.654,0.777,0.922,0.473,0.681,0.456,0.479,1.0,0.847,0.789,0.949,0.874,1.0,0.335,0.248,0.245,0.229,0.228,0.227,0.224,0.216,0.2,0.18,0.145,0.132,0.129,0.105,0.104,0.096,0.094,0.084,0.081] |
COD | 2214423 | CeMgZn2 | data_[Ce4Mg4Zn8]
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 [Fm-3m]
_cell_length_a [7.0358]
_cell_length_b [7.0358]
_cell_length_c [7.0358]
_c... | [0.577,0.85,0.243,0.633,0.771,0.771,0.495,0.495,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,1.0,0.537,0.165,0.117,0.089,0.072,0.008,0.006,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100] |
COD | 2104453 | BaF4Mg | data_[Ba4Mg4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Mg 1.3100 1.5000 0.8600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.1210]
_cell_length_b [14.4880]
_cell_length_c [5.8150]
_... | [0.711,0.302,0.508,0.654,0.913,0.727,0.849,0.583,0.913,0.849,0.968,0.951,0.544,0.369,0.36,0.369,0.956,0.457,0.898,0.786,1.0,0.925,0.877,0.874,0.846,0.84,0.84,0.833,0.828,0.826,0.798,0.787,0.771,0.764,0.754,0.753,0.703,0.699,0.691,0.684] |
COD | 2108252 | Bi2O6W | data_[Bi8W4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [5.4345]
_cell_length_b [16.4324]
_cell_length_c [5.4558]
_ce... | [0.846,0.673,0.821,0.948,0.315,0.651,0.622,0.975,0.451,0.792,0.622,0.759,0.515,0.866,0.605,0.653,0.371,0.83,0.758,0.795,1.0,0.924,0.274,0.253,0.198,0.186,0.179,0.179,0.179,0.133,0.108,0.081,0.077,0.076,0.073,0.068,0.062,0.059,0.056,0.052] |
COD | 2204978 | CsP2S7V | data_[Cs2V2P4S14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
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 [C2]
_cell_length_a [8.6010]
_cell_length_b [9.5176]
_c... | [0.411,0.756,0.704,0.809,0.42,0.472,0.361,0.332,0.615,0.447,0.791,0.603,0.752,0.63,0.522,0.406,0.521,0.517,0.914,0.519,1.0,0.831,0.593,0.591,0.477,0.465,0.411,0.411,0.389,0.384,0.37,0.359,0.357,0.349,0.348,0.347,0.341,0.334,0.331,0.328] |
COD | 2200583 | Ru3Sn7 | data_[Sn28Ru12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [Im-3m]
_cell_length_a [9.3532]
_cell_length_b [9.3532]
_cell_length_c [9.3532]
_cell_angle_alpha [90.0000]
_cel... | [0.985,0.828,0.773,0.828,0.552,0.791,0.845,0.617,0.505,0.299,0.529,0.898,0.259,-100,-100,-100,-100,-100,-100,-100,1.0,0.698,0.603,0.292,0.122,0.115,0.103,0.071,0.021,0.015,0.001,0.001,0.0,-100,-100,-100,-100,-100,-100,-100] |
COD | 2012415 | AgCo3H2O12P3 | data_[Co12Ag4P12H8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Ag 1.9300 1.6000 1.0867
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... | [0.506,0.693,0.733,0.691,0.656,0.693,0.423,0.952,0.856,0.241,0.997,0.817,0.473,0.381,0.472,0.891,0.759,0.516,0.49,0.875,1.0,0.738,0.678,0.673,0.666,0.573,0.542,0.536,0.473,0.468,0.401,0.362,0.348,0.321,0.27,0.27,0.26,0.257,0.252,0.246] |
COD | 2013238 | CoH5KO9P2 | data_[K4Co4P8H20O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Co 1.8800 1.3500 0.7683
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 [Pnma]
_cell_length_a [1... | [0.809,0.431,0.663,0.303,0.756,0.683,0.208,0.812,0.312,0.229,0.936,0.235,0.687,0.644,0.519,0.648,0.644,0.551,0.394,0.629,1.0,0.92,0.85,0.812,0.697,0.676,0.668,0.662,0.66,0.601,0.593,0.583,0.577,0.572,0.57,0.55,0.542,0.523,0.513,0.502] |
COD | 2010908 | CoH14N5O7Se | data_[Co4H56Se4N20O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
H 2.2000 0.2500 0.0000
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 [Pnma]
_cell_length_a... | [0.174,0.351,0.535,0.916,0.52,0.324,0.963,0.294,0.229,0.819,0.183,0.456,0.608,0.525,0.501,0.362,0.487,0.783,0.583,0.464,1.0,0.614,0.479,0.358,0.352,0.334,0.332,0.325,0.315,0.313,0.254,0.251,0.246,0.232,0.224,0.218,0.2,0.194,0.193,0.19] |
COD | 1560825 | 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 [8.8860]
_cell_length_c [12.9110]
_c... | [0.27,0.275,0.341,0.272,0.344,0.572,0.466,0.673,0.525,0.569,0.524,0.46,0.668,0.476,0.226,0.634,0.667,0.915,0.473,0.675,1.0,0.72,0.652,0.588,0.588,0.548,0.533,0.509,0.498,0.495,0.462,0.442,0.433,0.419,0.41,0.381,0.37,0.367,0.363,0.362] |
COD | 2206750 | GaRbS2 | data_[Rb16Ga16S32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ga 1.8100 1.3000 0.7600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.4840]
_cell_length_b [10.4680]
_cell_length_c [15.3900]... | [0.805,0.403,0.466,0.69,0.847,0.649,0.913,0.944,0.917,0.26,0.737,0.613,0.834,0.585,0.385,0.564,0.648,0.804,0.886,0.551,1.0,0.715,0.618,0.575,0.527,0.501,0.308,0.291,0.285,0.279,0.224,0.222,0.195,0.168,0.139,0.129,0.127,0.127,0.124,0.122] |
COD | 2022883 | 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 [9.5973]
_cell_length_b [8.5648]
_cell_length_c [10.4284]
_cell_angle_alpha [90.0000]
_cell... | [0.486,0.451,0.421,0.603,0.648,0.722,0.648,0.832,0.787,0.818,0.759,0.687,0.767,0.625,0.383,0.859,0.8,0.73,0.824,0.703,1.0,0.826,0.795,0.65,0.614,0.522,0.517,0.514,0.505,0.487,0.486,0.484,0.445,0.437,0.405,0.404,0.386,0.385,0.357,0.335] |
COD | 2222175 | O11Rb2Sb4 | data_[Rb8Sb16O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [19.5045]
_cell_length_b [7.5681]
_cell_length_c [7.2115]
_c... | [0.681,0.624,0.576,0.68,0.968,0.681,0.491,0.963,0.332,0.585,0.891,0.512,0.743,0.403,0.423,0.889,0.961,0.91,0.359,0.517,1.0,0.885,0.796,0.654,0.625,0.551,0.483,0.474,0.445,0.439,0.418,0.404,0.389,0.376,0.368,0.361,0.348,0.341,0.303,0.29] |
COD | 2012953 | Cl12NNbP2 | data_[Nb4P8N4Cl48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
P 2.1900 1.0000 0.5500
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.4095]
_cell_length_b [8.526... | [0.41,0.606,0.888,0.385,0.268,0.378,0.363,0.416,0.177,0.385,0.731,0.756,0.818,0.277,0.935,0.898,0.611,0.896,0.837,0.55,1.0,0.748,0.448,0.413,0.383,0.332,0.311,0.296,0.286,0.256,0.243,0.239,0.237,0.228,0.22,0.218,0.216,0.214,0.203,0.199] |
COD | 2014614 | CaO6Si2Zn | data_[Ca4Zn4Si8O24]
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
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 [9.7955]
_cell_length_b [8.97... | [0.305,0.594,0.98,0.788,0.746,0.449,0.838,0.909,0.454,0.948,0.629,0.57,0.793,0.984,0.595,0.832,0.589,0.946,0.341,0.86,1.0,0.851,0.607,0.581,0.569,0.559,0.556,0.47,0.466,0.457,0.446,0.42,0.408,0.343,0.341,0.289,0.275,0.249,0.241,0.229] |
COD | 2018282 | ScTe | data_[Sc4Te4]
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
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.0969]
_cell_length_b [4.0969]
_cell_length_c [13.6020]
_cell_angle_alpha [90.0000]
_c... | [0.491,0.599,0.802,0.903,0.315,0.291,0.356,0.528,0.593,0.579,0.744,0.465,0.618,0.796,0.93,0.694,0.951,0.83,0.969,0.818,1.0,0.918,0.612,0.503,0.463,0.405,0.4,0.388,0.298,0.272,0.265,0.262,0.235,0.221,0.189,0.17,0.169,0.166,0.164,0.159] |
COD | 2204977 | IrNaO6Sm2 | data_[Na2Sm4Ir2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sm 1.1700 1.8500 1.2290
Ir 2.2000 1.3500 0.7650
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.4656]
_cell_length_b [5.... | [0.512,0.356,0.351,0.364,0.647,0.337,0.639,0.648,0.503,0.635,0.624,0.844,0.852,0.763,0.974,0.734,0.746,0.563,0.953,0.564,1.0,0.889,0.864,0.827,0.757,0.638,0.633,0.628,0.605,0.602,0.503,0.442,0.428,0.415,0.368,0.36,0.347,0.328,0.3,0.289] |
COD | 2013400 | C10N12O6 | data_[C40N48O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [6.4300]
_cell_length_b [13.7090]
_cell_length_c [17.1340]
_cel... | [0.24,0.287,0.594,0.294,0.359,0.273,0.636,0.418,0.318,0.289,0.277,0.317,0.348,0.381,0.179,0.353,0.551,0.395,0.433,0.29,1.0,0.541,0.535,0.408,0.394,0.379,0.322,0.272,0.27,0.268,0.252,0.251,0.248,0.221,0.219,0.2,0.179,0.174,0.17,0.165] |
COD | 2021116 | As2FeH2O8Rb | data_[Rb18Fe18As36H36O144]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Fe 1.8300 1.4000 0.8525
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 [R-3c]
_cell_len... | [0.766,0.414,0.76,0.756,0.389,0.49,0.804,0.951,0.953,0.643,0.988,0.59,0.361,0.91,0.609,0.953,0.555,0.997,0.725,0.798,1.0,0.414,0.344,0.284,0.202,0.195,0.188,0.185,0.178,0.155,0.144,0.131,0.108,0.108,0.098,0.096,0.096,0.085,0.067,0.067] |
COD | 2017648 | CrO4Tl2 | data_[Tl16Cr8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.7458]
_cell_length_b [5.8070]
_cell_length_c [14.7210]
_... | [0.311,0.293,0.423,0.643,0.752,0.529,0.604,0.717,0.68,0.707,0.967,0.529,0.578,0.902,0.595,0.983,0.906,0.577,0.796,0.96,1.0,0.969,0.794,0.525,0.5,0.435,0.396,0.333,0.324,0.311,0.276,0.268,0.235,0.226,0.223,0.164,0.145,0.144,0.141,0.141] |
COD | 2218901 | BaFe2NaO12P3 | data_[Ba4Na4Fe8P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Na 0.9300 1.8000 1.1600
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 [P2_13]
_cell_length... | [0.32,0.32,0.734,0.38,0.38,0.504,0.716,0.366,0.644,0.644,0.818,0.681,0.716,0.681,0.525,0.525,0.38,0.38,0.946,0.954,1.0,0.888,0.496,0.485,0.463,0.411,0.297,0.291,0.29,0.29,0.284,0.282,0.28,0.273,0.27,0.269,0.253,0.245,0.244,0.242] |
COD | 2016138 | B2BaF8 | data_[Ba2B4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
B 2.0400 0.8500 0.4100
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.5130]
_cell_length_b [5.0135]
_cell_length_c [4.7628]
_cell... | [0.532,0.342,0.335,0.456,0.934,0.435,0.452,0.85,0.869,0.971,0.782,0.682,0.169,0.819,0.813,0.89,0.707,0.453,0.68,0.899,1.0,0.635,0.569,0.527,0.469,0.369,0.348,0.34,0.284,0.282,0.275,0.247,0.245,0.237,0.235,0.227,0.225,0.222,0.208,0.207] |
COD | 2217354 | C4Br18Dy10 | data_[Dy20C8Br36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.7399]
_cell_length_b [16.3398]
_cell_length_c [13.2469]... | [0.242,0.405,0.729,0.485,0.468,0.569,0.837,0.704,0.539,0.861,0.493,0.919,0.849,0.895,0.639,0.907,0.918,0.242,0.424,0.887,1.0,0.98,0.553,0.55,0.48,0.461,0.358,0.324,0.245,0.24,0.229,0.166,0.157,0.145,0.138,0.129,0.111,0.082,0.076,0.072] |
COD | 2104036 | 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 [9.7080]
_cell_length_b [8.87... | [0.799,0.948,0.638,0.446,0.758,0.59,0.917,0.98,0.83,0.342,0.978,0.578,0.588,0.706,0.452,0.865,0.651,0.79,0.947,0.978,1.0,0.814,0.793,0.734,0.728,0.655,0.568,0.551,0.545,0.456,0.445,0.386,0.37,0.358,0.344,0.342,0.307,0.301,0.301,0.271] |
COD | 2015885 | H6LiMn3O24Se8 | data_[Li3Mn9H18Se24O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
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 [R-3]
_cell_length_... | [0.463,0.478,0.86,0.744,0.617,0.369,0.35,0.782,0.485,0.689,0.951,0.532,0.76,0.648,0.744,0.93,0.835,0.552,0.995,0.639,1.0,0.872,0.802,0.747,0.551,0.452,0.435,0.429,0.396,0.374,0.333,0.319,0.316,0.276,0.269,0.24,0.218,0.218,0.197,0.189] |
COD | 1501633 | B2Cu2O6Sr | data_[Sr4Cu8B8O24]
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
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [9.0050]
_cell_length_b [9.00... | [0.728,0.643,0.782,0.311,0.757,0.287,0.912,0.782,0.372,0.427,0.743,0.986,0.643,0.445,0.569,0.949,0.716,0.311,0.59,0.916,1.0,0.96,0.855,0.64,0.627,0.522,0.425,0.322,0.313,0.296,0.265,0.241,0.23,0.19,0.141,0.135,0.135,0.131,0.127,0.124] |
COD | 2018519 | FeH12N3O15 | data_[Fe8H96N24O120]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
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 [Ia-3]
_cell_length_a [13.7962]
_cell_length_b [13.7... | [0.506,0.409,0.202,0.871,0.967,0.728,0.935,0.702,0.628,0.967,0.771,0.737,0.895,0.693,0.911,0.911,0.538,0.763,0.771,0.927,1.0,0.864,0.362,0.301,0.287,0.221,0.185,0.107,0.105,0.103,0.103,0.096,0.068,0.065,0.062,0.04,0.039,0.036,0.035,0.026] |
COD | 1560902 | 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 [8.7390]
_cell_length_b [8.9650]
_cell_length_c [13.0090]
_c... | [0.272,0.52,0.341,0.566,0.566,0.462,0.667,0.52,0.667,0.667,0.667,0.699,0.469,0.476,0.649,0.259,0.885,0.663,0.885,0.628,1.0,0.781,0.763,0.735,0.717,0.631,0.625,0.623,0.596,0.574,0.57,0.465,0.463,0.456,0.423,0.401,0.397,0.38,0.377,0.377] |
COD | 2019770 | Ca3Ge5O14Zn | data_[Ca6Zn2Ge10O28]
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]
_cell_length_a [13.9380]
_cell_length_b [7.94... | [0.284,0.583,0.56,0.471,0.951,0.848,0.884,0.853,0.567,0.432,0.554,0.68,0.471,0.433,0.942,0.664,0.779,0.902,0.56,0.38,1.0,0.972,0.819,0.784,0.75,0.719,0.718,0.702,0.651,0.628,0.614,0.588,0.583,0.553,0.545,0.542,0.533,0.532,0.525,0.524] |
COD | 2020015 | KS2Tm | data_[K3Tm3S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Tm 1.2500 1.7500 1.0950
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.9761]
_cell_length_b [3.9761]
_cell_length_c [21.8410]
_cell_... | [0.778,0.808,0.772,0.951,0.876,0.368,0.91,0.526,0.593,0.994,0.729,-100,-100,-100,-100,-100,-100,-100,-100,-100,1.0,0.636,0.563,0.366,0.345,0.273,0.22,0.191,0.148,0.136,0.123,-100,-100,-100,-100,-100,-100,-100,-100,-100] |
COD | 2230980 | Ba11Br34La4 | data_[Ba22La8Br68]
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
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [11.9090]
_cell_length_b [11.9090]
_cell_length_c [22.8880... | [0.567,0.997,0.524,0.654,0.901,0.724,0.443,0.927,0.667,0.965,0.951,0.704,0.463,0.923,0.598,0.818,0.78,0.892,0.529,0.824,1.0,0.58,0.55,0.511,0.437,0.378,0.361,0.343,0.332,0.303,0.28,0.277,0.221,0.204,0.183,0.17,0.163,0.162,0.154,0.153] |
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