Database stringclasses 1
value | Material ID stringlengths 8 12 | Reduced Formula stringlengths 1 21 | CIF stringlengths 761 3.06k | Condition Vector stringlengths 200 239 |
|---|---|---|---|---|
JARVIS-DFT | JVASP-75008 | Be2CuP | data_[Be4Cu2P2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
Cu 1.9000 1.3500 0.8200
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [I-4m2]
_cell_length_a [3.3922]
_cell_length_b [3.3922]
_cell_length_c [7.5155]
_cel... | [0.321,0.498,0.5,0.601,0.694,0.839,0.538,0.263,0.81,0.977,0.417,0.758,0.889,0.665,0.969,0.698,0.943,0.844,-100,-100,1.0,0.782,0.29,0.216,0.201,0.154,0.153,0.123,0.122,0.105,0.082,0.075,0.066,0.038,0.037,0.032,0.012,0.004,-100,-100] |
JARVIS-DFT | JVASP-19731 | ErIr2 | data_[Er8Ir16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.5449]
_cell_length_b [7.5449]
_cell_length_c [7.5449]
_cell_angle_alpha [90.0000]
_cell... | [0.44,0.461,0.713,0.713,0.785,0.373,0.948,0.935,0.227,0.667,0.536,0.895,0.588,0.826,-100,-100,-100,-100,-100,-100,1.0,0.449,0.328,0.328,0.293,0.228,0.177,0.118,0.098,0.087,0.07,0.038,0.025,0.018,-100,-100,-100,-100,-100,-100] |
JARVIS-DFT | JVASP-51513 | ZrInNi4 | data_[Zr4In4Ni16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
In 1.7800 1.5500 0.9400
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.9277]
_cell_length_b [6.9277]
_cell_length_c [6.9277]
_... | [0.481,0.408,0.785,0.785,0.504,0.867,0.734,0.994,0.247,0.286,0.587,0.645,0.915,0.663,0.931,0.931,-100,-100,-100,-100,1.0,0.456,0.288,0.288,0.254,0.228,0.155,0.07,0.014,0.007,0.004,0.004,0.004,0.003,0.001,0.001,-100,-100,-100,-100] |
JARVIS-DFT | JVASP-106222 | Rb2TlAgI6 | data_[Rb8Tl4Ag4I24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Tl 1.6200 1.9000 1.3325
Ag 1.9300 1.6000 1.0867
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.9207]
_cell_length_b [11... | [0.333,0.477,0.165,0.288,0.785,0.374,0.592,0.874,0.565,0.234,0.507,0.507,0.692,0.716,0.716,0.763,0.41,0.618,0.938,0.938,1.0,0.737,0.532,0.482,0.326,0.289,0.258,0.242,0.212,0.173,0.153,0.153,0.119,0.086,0.086,0.083,0.082,0.071,0.063,0.063] |
JARVIS-DFT | JVASP-107398 | Na2YAgF6 | data_[Na8Y4Ag4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Y 1.2200 1.8000 1.0400
Ag 1.9300 1.6000 1.0867
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [9.0297]
_cell_length_b [9.029... | [0.218,0.311,0.444,0.499,0.549,0.642,0.882,0.685,0.685,0.726,0.994,0.994,0.806,0.844,0.957,0.366,0.486,0.767,0.382,0.911,1.0,0.982,0.547,0.42,0.395,0.325,0.196,0.191,0.191,0.175,0.109,0.109,0.099,0.083,0.045,0.018,0.016,0.013,0.011,0.006] |
JARVIS-DFT | JVASP-121741 | Li4Ti3Fe3(SnO8)2 | data_[Li8Ti6Fe6Sn4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
Fe 1.8300 1.4000 0.8525
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a... | [0.219,0.219,0.397,0.397,0.219,0.396,0.219,0.705,0.363,0.363,0.281,0.663,0.405,0.663,0.406,0.503,0.202,0.281,0.503,0.702,1.0,0.852,0.559,0.537,0.528,0.522,0.498,0.47,0.406,0.383,0.366,0.31,0.306,0.304,0.295,0.282,0.282,0.261,0.255,0.246] |
JARVIS-DFT | JVASP-21197 | Yb | data_[Yb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.3174]
_cell_length_b [5.3174]
_cell_length_c [5.3174]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle... | [0.323,0.375,0.639,0.538,0.871,0.898,0.67,0.788,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,1.0,0.511,0.449,0.373,0.183,0.169,0.13,0.06,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100] |
JARVIS-DFT | JVASP-35267 | Na2ZnS2 | data_[Na8Zn4S8]
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
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.8149]
_cell_length_b [7.0555]
_cell_length_c [6.8531]
_ce... | [0.226,0.112,0.485,0.339,0.385,0.318,0.201,0.407,0.368,0.462,0.456,0.407,0.384,0.463,0.265,0.47,0.179,0.339,0.607,0.357,1.0,0.984,0.519,0.464,0.298,0.294,0.293,0.29,0.286,0.279,0.246,0.233,0.233,0.214,0.2,0.193,0.176,0.171,0.164,0.15] |
JARVIS-DFT | JVASP-119629 | NbPb2Se2ClO8 | data_[Nb2Pb4Se4Cl2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Pb 2.3300 1.8000 1.1225
Se 2.5500 1.1500 1.0133
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length... | [0.309,0.263,0.325,0.364,0.361,0.276,0.295,0.259,0.127,0.31,0.296,0.506,0.491,0.543,0.352,0.475,0.249,0.623,0.484,0.516,1.0,0.727,0.622,0.54,0.389,0.372,0.315,0.298,0.294,0.29,0.276,0.229,0.229,0.214,0.212,0.204,0.203,0.188,0.187,0.153] |
JARVIS-DFT | JVASP-100033 | BaSr(MoO3)2 | data_[Ba4Sr4Mo8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sr 0.9500 2.0000 1.3200
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.0610]
_cell_length_b [8.0... | [0.349,0.621,0.5,0.728,0.827,0.922,0.43,0.212,0.411,0.875,0.547,0.662,0.662,0.766,0.957,0.957,0.863,0.245,0.563,0.778,1.0,0.387,0.32,0.193,0.17,0.066,0.038,0.029,0.016,0.009,0.007,0.005,0.005,0.005,0.003,0.003,0.002,0.002,0.0,0.0] |
JARVIS-DFT | JVASP-57905 | BaTi4O7 | data_[Ba2Ti8O14]
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 [P6_3mc]
_cell_length_a [6.5005]
_cell_length_b [6.5005]
_cell_length_c [10.4448]
_... | [0.366,0.199,0.361,0.335,0.189,0.629,0.305,0.608,0.403,0.619,0.258,0.575,0.558,0.382,0.482,0.495,0.697,0.879,0.795,0.746,1.0,0.57,0.541,0.527,0.327,0.259,0.219,0.188,0.177,0.17,0.161,0.153,0.148,0.147,0.12,0.113,0.1,0.092,0.091,0.09] |
JARVIS-DFT | JVASP-48645 | VOF3 | data_[V4O4F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4_1]
_cell_length_a [5.6919]
_cell_length_b [5.6919]
_cell_length_c [7.8512]
_cell_an... | [0.276,0.214,0.501,0.307,0.173,0.514,0.739,0.413,0.706,0.42,0.579,0.434,0.729,0.392,0.555,0.707,0.933,0.664,0.457,0.903,1.0,0.956,0.677,0.598,0.49,0.295,0.259,0.197,0.186,0.159,0.151,0.148,0.142,0.11,0.103,0.097,0.097,0.091,0.081,0.063] |
JARVIS-DFT | JVASP-35985 | WN | data_[W4N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
W 2.3600 1.3500 0.7667
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [4.6767]
_cell_length_b [4.6767]
_cell_length_c [4.6767]
_cell_angle_alpha [90.0000]
_cell_angl... | [0.369,0.428,0.737,0.618,0.774,0.917,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,1.0,0.431,0.414,0.392,0.107,0.063,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100] |
JARVIS-DFT | JVASP-138692 | Ba2F | data_[Ba2F1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pmmm]
_cell_length_a [3.9616]
_cell_length_b [4.0052]
_cell_length_c [7.5565]
_cell_angle_alpha [90.0000]
_cell_ang... | [0.247,0.444,0.364,0.249,0.262,0.353,0.362,0.633,0.637,0.654,0.572,0.596,0.568,0.574,0.503,0.579,0.509,0.813,0.597,0.535,1.0,0.847,0.738,0.706,0.627,0.591,0.551,0.292,0.221,0.203,0.199,0.174,0.155,0.15,0.147,0.146,0.142,0.138,0.132,0.12] |
JARVIS-DFT | JVASP-13870 | BaSiO3 | data_[Ba6Si6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [5.5045]
_cell_length_b [5.5045]
_cell_length_c [13.2566]... | [0.361,0.366,0.306,0.522,0.479,0.255,0.648,0.447,0.757,0.645,0.454,0.591,0.612,0.864,0.22,0.577,0.804,0.426,0.918,0.696,1.0,0.666,0.602,0.429,0.414,0.305,0.266,0.258,0.209,0.189,0.173,0.159,0.138,0.126,0.124,0.12,0.113,0.111,0.107,0.099] |
JARVIS-DFT | JVASP-30635 | Mg2Mn3O8 | data_[Mg4Mn6O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.1928]
_cell_length_b [5.7226]
_cell_length_c [4.8390]
_ce... | [0.205,0.428,0.538,0.321,0.651,0.439,0.359,0.55,0.74,0.2,0.244,0.406,0.649,0.725,0.412,0.346,0.356,0.708,0.518,0.957,1.0,0.532,0.515,0.355,0.279,0.259,0.253,0.245,0.239,0.225,0.218,0.148,0.139,0.124,0.119,0.114,0.11,0.094,0.082,0.067] |
JARVIS-DFT | JVASP-93854 | YbAlGa | data_[Yb2Al2Ga2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
Al 1.6100 1.2500 0.6750
Ga 1.8100 1.3000 0.7600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.4816]
_cell_length_b [4.4816]
_cell_length_c [7.3465]... | [0.373,0.447,0.255,0.593,0.766,0.73,0.552,0.813,0.918,0.615,0.288,0.52,0.966,0.705,0.939,0.528,0.269,0.785,0.486,0.539,1.0,0.459,0.383,0.268,0.249,0.214,0.083,0.078,0.076,0.074,0.063,0.06,0.051,0.049,0.046,0.04,0.036,0.036,0.016,0.012] |
JARVIS-DFT | JVASP-26047 | Co21(ReB3)2 | data_[Co84Re8B24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Re 1.9000 1.3500 0.7125
B 2.0400 0.8500 0.4100
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.4383]
_cell_length_b [10.4383]
_cell_length_c [10.4383]... | [0.501,0.501,0.471,0.429,0.549,0.862,0.862,0.189,0.576,0.652,0.268,0.834,0.834,0.619,0.884,0.884,0.805,0.746,0.94,0.94,1.0,1.0,0.848,0.827,0.459,0.417,0.417,0.387,0.264,0.256,0.253,0.237,0.237,0.173,0.127,0.127,0.088,0.082,0.07,0.07] |
JARVIS-DFT | JVASP-40650 | Fe9Cu3O16 | data_[Fe9Cu3O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-4m2]
_cell_length_a [5.7576]
_cell_length_b [5.7576]
_cell_length_c [8.1435]
_ce... | [0.407,0.407,0.72,0.345,0.655,0.72,0.345,0.495,0.655,0.425,0.21,0.614,0.853,0.655,0.494,0.614,0.853,0.865,0.911,0.864,1.0,0.5,0.419,0.347,0.314,0.209,0.173,0.157,0.157,0.127,0.125,0.112,0.1,0.079,0.079,0.056,0.05,0.048,0.032,0.024] |
JARVIS-DFT | JVASP-134133 | BeZnSe | data_[Be1Zn1Se1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
Zn 1.6500 1.3500 0.8800
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [4.6639]
_cell_length_b [4.6639]
_cell_length_c [2.6561]
_c... | [0.429,0.245,0.58,0.375,0.452,0.888,0.931,0.776,0.499,0.792,0.637,0.92,0.674,0.837,0.789,0.966,0.978,-100,-100,-100,1.0,0.837,0.813,0.487,0.343,0.226,0.201,0.165,0.128,0.124,0.122,0.103,0.102,0.053,0.052,0.037,0.036,-100,-100,-100] |
JARVIS-DFT | JVASP-65209 | BeNbIn4 | data_[Be4Nb4In16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
Nb 1.6000 1.4500 0.8200
In 1.7800 1.5500 0.9400
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [8.1201]
_cell_length_b [8.1201]
_cell_length_c [8.1201]
_... | [0.408,0.427,0.21,0.657,0.657,0.722,0.867,0.496,0.543,0.856,0.759,0.346,0.243,0.949,0.949,0.914,0.558,0.616,0.772,0.772,1.0,0.684,0.538,0.32,0.32,0.297,0.244,0.196,0.135,0.109,0.095,0.084,0.079,0.052,0.052,0.042,0.033,0.031,0.015,0.015] |
JARVIS-DFT | JVASP-97463 | Ca(PO3)2 | data_[Ca8P16O48]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.0053]
_cell_length_b [7.7226]
_cell_length_c [16.9603]
_c... | [0.282,0.266,0.317,0.332,0.389,0.302,0.233,0.216,0.349,0.258,0.263,0.392,0.343,0.511,0.307,0.316,0.14,0.489,0.311,0.446,1.0,0.771,0.728,0.622,0.597,0.502,0.482,0.481,0.44,0.434,0.425,0.362,0.259,0.242,0.229,0.203,0.191,0.172,0.169,0.161] |
JARVIS-DFT | JVASP-100095 | Rb2NdCuCl6 | data_[Rb8Nd4Cu4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Nd 1.1400 1.8500 1.2765
Cu 1.9000 1.3500 0.8200
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.4662]
_cell_length_b [... | [0.267,0.381,0.547,0.47,0.743,0.617,0.916,0.188,0.682,0.329,0.86,0.86,0.314,0.163,0.802,0.427,0.971,0.416,0.65,0.583,1.0,0.734,0.488,0.454,0.238,0.211,0.206,0.163,0.162,0.129,0.115,0.115,0.084,0.079,0.073,0.071,0.06,0.058,0.038,0.033] |
JARVIS-DFT | JVASP-92722 | VPbO3 | data_[V1Pb1O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
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 [3.8915]
_cell_length_b [3.8915]
_cell_length_c [3.8915]
_cell_... | [0.362,0.645,0.254,0.519,0.446,0.584,0.757,0.862,0.913,0.81,0.81,0.963,-100,-100,-100,-100,-100,-100,-100,-100,1.0,0.395,0.373,0.292,0.278,0.194,0.179,0.175,0.103,0.102,0.102,0.063,-100,-100,-100,-100,-100,-100,-100,-100] |
JARVIS-DFT | JVASP-9587 | BaZnO2 | data_[Ba3Zn3O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Zn 1.6500 1.3500 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P3_121]
_cell_length_a [5.9384]
_cell_length_b [5.9384]
_cell_length_c [6.7977]
_ce... | [0.351,0.334,0.491,0.604,0.241,0.415,0.634,0.541,0.823,0.594,0.732,0.797,0.192,0.695,0.745,0.563,0.923,0.972,0.448,0.388,1.0,0.95,0.452,0.345,0.247,0.194,0.185,0.154,0.148,0.148,0.119,0.11,0.098,0.092,0.071,0.069,0.068,0.066,0.065,0.063] |
JARVIS-DFT | JVASP-92362 | Np(SiRu)2 | data_[Np2Si4Ru4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Np 1.3600 1.7500 1.0000
Si 1.9000 1.1000 0.5400
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.1670]
_cell_length_b [4.1670]
_cell_length_c [9.6546]
_... | [0.397,0.258,0.392,0.483,0.83,0.635,0.65,0.735,0.414,0.554,0.58,0.701,0.78,0.84,0.827,0.938,0.959,0.882,0.979,0.758,1.0,0.55,0.41,0.373,0.235,0.208,0.186,0.173,0.17,0.157,0.13,0.123,0.109,0.087,0.049,0.036,0.033,0.032,0.032,0.031] |
JARVIS-DFT | JVASP-142697 | ScCoSn | data_[Sc4Co4Sn4]
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
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.8155]
_cell_length_b [4.4205]
_cell_length_c [7.2180]
_ce... | [0.395,0.475,0.454,0.311,0.519,0.199,0.291,0.3,0.463,0.385,0.262,0.403,0.558,0.525,0.499,0.565,0.664,0.713,0.841,0.813,1.0,0.81,0.599,0.462,0.345,0.311,0.304,0.277,0.254,0.253,0.249,0.22,0.199,0.193,0.192,0.19,0.168,0.158,0.147,0.142] |
JARVIS-DFT | JVASP-55643 | Rb4YbI6 | data_[Rb24Yb6I36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Yb 1.1000 1.7500 1.0840
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [13.9963]
_cell_length_b [13.9963]
_cell_length_c [17.3547]
... | [0.332,0.315,0.3,0.139,0.141,0.316,0.637,0.637,0.427,0.377,0.28,0.499,0.505,0.344,0.465,0.45,0.223,0.6,0.6,0.772,1.0,0.84,0.603,0.386,0.272,0.269,0.252,0.252,0.25,0.238,0.196,0.191,0.176,0.169,0.161,0.133,0.123,0.119,0.119,0.115] |
JARVIS-DFT | JVASP-85013 | Fe3Sn2 | data_[Fe18Sn12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.3314]
_cell_length_b [5.3314]
_cell_length_c [19.7375]
_cell_angle_alpha [90.0000]
_cel... | [0.481,0.506,0.374,0.457,0.331,0.947,0.294,0.785,0.437,0.602,0.404,0.885,0.832,0.98,0.642,0.838,0.668,0.962,0.687,0.743,1.0,0.975,0.643,0.606,0.505,0.432,0.387,0.364,0.348,0.333,0.317,0.193,0.149,0.143,0.142,0.134,0.129,0.128,0.107,0.099] |
JARVIS-DFT | JVASP-56348 | Sr(NiSb)2 | data_[Sr2Ni4Sb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ni 1.9100 1.3500 0.7400
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.4641]
_cell_length_b [4.4641]
_cell_length_c [10.8721]
... | [0.353,0.449,0.581,0.488,0.365,0.314,0.653,0.65,0.974,0.239,0.914,0.844,0.181,0.757,0.925,0.516,0.703,0.763,0.971,0.736,1.0,0.608,0.481,0.319,0.311,0.298,0.221,0.198,0.143,0.13,0.129,0.117,0.113,0.108,0.104,0.102,0.08,0.066,0.064,0.055] |
JARVIS-DFT | JVASP-74601 | Be2GaTc | data_[Be4Ga2Tc2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
Ga 1.8100 1.3000 0.7600
Tc 1.9000 1.3500 0.7417
]
_symmetry_space_group_name_H-M [I-4m2]
_cell_length_a [3.3624]
_cell_length_b [3.3624]
_cell_length_c [7.9974]
_c... | [0.32,0.493,0.481,0.699,0.607,0.504,0.818,0.801,0.923,0.717,0.994,0.898,0.978,0.247,0.42,0.663,0.672,0.946,0.785,-100,1.0,0.781,0.329,0.21,0.208,0.182,0.166,0.137,0.12,0.097,0.079,0.064,0.041,0.028,0.013,0.007,0.007,0.003,0.001,-100] |
JARVIS-DFT | JVASP-111623 | NbBRu | data_[Nb6B6Ru6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
B 2.0400 0.8500 0.4100
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [Pmma]
_cell_length_a [10.9541]
_cell_length_b [3.1878]
_cell_length_c [6.4131]
_cel... | [0.446,0.453,0.396,0.348,0.481,0.483,0.479,0.484,0.643,0.443,0.485,0.415,0.361,0.785,0.47,0.818,0.76,0.834,0.755,0.776,1.0,0.41,0.364,0.345,0.3,0.276,0.252,0.246,0.221,0.217,0.205,0.16,0.15,0.148,0.127,0.115,0.111,0.105,0.105,0.099] |
JARVIS-DFT | JVASP-38310 | RbInO3 | data_[Rb1In1O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
In 1.7800 1.5500 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.3150]
_cell_length_b [4.3150]
_cell_length_c [4.3150]
_cel... | [0.325,0.577,0.465,0.932,0.675,0.764,0.229,0.85,0.523,0.72,0.72,0.891,0.401,0.808,-100,-100,-100,-100,-100,-100,1.0,0.402,0.338,0.207,0.206,0.173,0.08,0.067,0.032,0.013,0.013,0.005,0.004,0.0,-100,-100,-100,-100,-100,-100] |
JARVIS-DFT | JVASP-36674 | CdNi3N | data_[Cd1Ni3N1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Ni 1.9100 1.3500 0.7400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.8599]
_cell_length_b [3.8599]
_cell_length_c [3.8599]
_cel... | [0.45,0.523,0.922,0.764,0.365,0.973,0.256,0.651,0.589,0.87,0.818,0.818,-100,-100,-100,-100,-100,-100,-100,-100,1.0,0.558,0.337,0.328,0.122,0.112,0.043,0.041,0.022,0.017,0.012,0.012,-100,-100,-100,-100,-100,-100,-100,-100] |
JARVIS-DFT | JVASP-142349 | Y2MnFeO6 | data_[Y4Mn2Fe2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Mn 1.5500 1.4000 0.6483
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.1755]
_cell_length_b [5.53... | [0.375,0.377,0.385,0.535,0.36,0.545,0.682,0.384,0.687,0.293,0.295,0.667,0.602,0.603,0.549,0.552,0.554,0.679,0.687,0.788,1.0,0.985,0.49,0.408,0.383,0.329,0.227,0.226,0.221,0.199,0.197,0.165,0.158,0.154,0.15,0.118,0.115,0.114,0.112,0.095] |
JARVIS-DFT | JVASP-8243 | BiOF | data_[Bi2O2F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [4.0046]
_cell_length_b [4.0046]
_cell_length_c [5.7888]
_cell... | [0.301,0.497,0.595,0.351,0.503,0.585,0.925,0.343,0.799,0.62,0.999,0.808,0.426,0.733,0.833,0.961,0.829,0.767,0.642,0.913,1.0,0.328,0.319,0.236,0.181,0.121,0.108,0.103,0.099,0.089,0.083,0.066,0.061,0.058,0.049,0.045,0.041,0.039,0.038,0.035] |
JARVIS-DFT | JVASP-136247 | Ca2PI | data_[Ca6P3I3]
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
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.2811]
_cell_length_b [4.2811]
_cell_length_c [22.1535]
_cell_... | [0.322,0.469,0.27,0.35,0.452,0.578,0.133,0.634,0.768,0.281,0.406,0.667,0.846,0.268,0.744,0.547,0.531,0.664,0.595,0.858,1.0,0.373,0.312,0.309,0.295,0.18,0.165,0.151,0.149,0.142,0.097,0.089,0.088,0.087,0.085,0.076,0.076,0.071,0.066,0.059] |
JARVIS-DFT | JVASP-106764 | NbVH4 | data_[Nb1V1H4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
V 1.6300 1.3500 0.7775
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.1077]
_cell_length_b [3.1077]
_cell_length_c [4.4346]
_cell... | [0.392,0.456,0.79,0.658,0.452,0.784,0.661,0.829,0.222,0.319,0.512,0.562,0.99,0.909,0.705,0.979,0.749,0.865,0.699,-100,1.0,0.3,0.233,0.216,0.154,0.119,0.106,0.098,0.095,0.083,0.048,0.036,0.033,0.019,0.019,0.017,0.016,0.01,0.005,-100] |
JARVIS-DFT | JVASP-34376 | Ba3Ta2CdO9 | data_[Ba3Ta2Cd1O9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ta 1.5000 1.4500 0.8200
Cd 1.6900 1.5500 1.0900
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [5.9301]
_cell_length_b [5.93... | [0.333,0.335,0.478,0.594,0.59,0.595,0.786,0.789,0.692,0.696,0.957,0.965,0.962,0.966,0.878,0.235,0.87,0.192,0.134,0.539,1.0,0.973,0.556,0.399,0.201,0.196,0.178,0.176,0.175,0.173,0.108,0.107,0.106,0.106,0.087,0.083,0.029,0.027,0.018,0.015] |
JARVIS-DFT | JVASP-56457 | P10Au7I | data_[P10Au7I1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
Au 2.5400 1.3500 1.0700
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P-31m]
_cell_length_a [6.2794]
_cell_length_b [6.2794]
_cell_length_c [11.2242]
_cel... | [0.253,0.328,0.377,0.354,0.366,0.415,0.316,0.588,0.523,0.761,0.517,0.654,0.48,0.175,0.627,0.322,0.559,0.726,0.567,0.555,1.0,0.894,0.705,0.543,0.537,0.534,0.533,0.403,0.342,0.339,0.327,0.305,0.277,0.255,0.253,0.215,0.187,0.155,0.153,0.149] |
JARVIS-DFT | JVASP-150013 | PrAl3 | data_[Pr2Al6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Al 1.6100 1.2500 0.6750
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [6.5887]
_cell_length_b [6.5887]
_cell_length_c [4.6078]
_cell_angle_alpha [90.0000]
_ce... | [0.412,0.276,0.301,0.348,0.517,0.689,0.434,0.536,0.173,0.62,0.781,0.465,0.772,0.566,0.766,0.651,0.839,0.531,0.994,0.986,1.0,0.95,0.488,0.258,0.23,0.208,0.206,0.204,0.19,0.171,0.171,0.156,0.156,0.13,0.12,0.115,0.111,0.084,0.084,0.08] |
JARVIS-DFT | JVASP-108101 | MgZnCu | data_[Mg4Zn4Cu4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Zn 1.6500 1.3500 0.8800
Cu 1.9000 1.3500 0.8200
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [5.0413]
_cell_length_b [5.0843]
_cell_length_c [7.0853]
_ce... | [0.487,0.49,0.467,0.239,0.464,0.24,0.839,0.469,0.47,0.567,0.755,0.573,0.758,0.626,0.83,0.838,0.396,0.625,0.764,0.757,1.0,0.955,0.918,0.909,0.868,0.85,0.491,0.439,0.433,0.411,0.203,0.199,0.182,0.135,0.127,0.123,0.119,0.112,0.1,0.097] |
JARVIS-DFT | JVASP-107743 | PuTaC2 | data_[Pu3Ta3C6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pu 1.2800 1.7500 0.9675
Ta 1.5000 1.4500 0.8200
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.2775]
_cell_length_b [3.2775]
_cell_length_c [16.8783]
_cel... | [0.37,0.425,0.353,0.602,0.733,0.624,0.713,0.777,0.743,0.909,0.978,0.739,0.175,0.355,0.462,0.652,0.551,0.859,0.539,0.734,1.0,0.849,0.377,0.309,0.299,0.28,0.163,0.145,0.143,0.096,0.074,0.055,0.03,0.023,0.014,0.008,0.005,0.005,0.003,0.003] |
JARVIS-DFT | JVASP-75583 | Zn2ReAs | data_[Zn8Re4As4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Re 1.9000 1.3500 0.7125
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.2770]
_cell_length_b [6.2770]
_cell_length_c [6.2770]
_c... | [0.452,0.822,0.273,0.654,0.978,0.534,0.316,0.719,0.74,0.881,0.881,0.56,-100,-100,-100,-100,-100,-100,-100,-100,1.0,0.332,0.189,0.166,0.108,0.099,0.088,0.043,0.034,0.033,0.033,0.026,-100,-100,-100,-100,-100,-100,-100,-100] |
JARVIS-DFT | JVASP-50918 | YHO2 | data_[Y2H2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [3.5018]
_cell_length_b [4.8582]
_cell_length_c [5.4798]
_cell_a... | [0.272,0.35,0.539,0.511,0.337,0.363,0.65,0.632,0.558,0.596,0.581,0.396,0.837,0.868,0.661,0.859,0.812,0.7,0.411,0.924,1.0,0.641,0.443,0.392,0.348,0.253,0.174,0.161,0.147,0.127,0.12,0.094,0.083,0.08,0.077,0.075,0.073,0.072,0.066,0.056] |
JARVIS-DFT | JVASP-85856 | LaCo5 | data_[La1Co5]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Co 1.8800 1.3500 0.7683
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [5.0370]
_cell_length_b [5.0370]
_cell_length_c [3.9447]
_cell_angle_alpha [90.0000]
_cell... | [0.473,0.339,0.46,0.396,0.511,0.765,0.707,0.839,0.661,0.92,0.677,0.529,0.712,0.916,0.929,0.25,1.0,0.839,0.96,0.889,1.0,0.449,0.355,0.315,0.252,0.224,0.189,0.159,0.137,0.132,0.125,0.08,0.055,0.053,0.051,0.047,0.036,0.033,0.01,0.01] |
JARVIS-DFT | JVASP-103835 | H3C5SNO2 | data_[H3C5S1N1O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.3347]... | [0.264,0.24,0.266,0.201,0.401,0.347,0.191,0.335,0.407,0.19,0.435,0.386,0.395,0.31,0.397,0.437,0.395,0.572,0.317,0.514,1.0,0.638,0.496,0.347,0.326,0.291,0.265,0.258,0.249,0.222,0.15,0.121,0.109,0.088,0.084,0.078,0.074,0.071,0.059,0.054] |
JARVIS-DFT | JVASP-136539 | LiYF | data_[Li1Y1F1]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [3.2140]
_cell_length_b [3.6645]
_cell_length_c [5.8450]
_cell_a... | [0.168,0.319,0.308,0.449,0.353,0.543,0.438,0.27,0.34,0.679,0.464,0.413,0.592,0.67,0.644,0.727,0.581,0.798,0.553,0.744,1.0,0.448,0.377,0.349,0.323,0.24,0.232,0.165,0.127,0.124,0.109,0.109,0.096,0.095,0.085,0.081,0.074,0.069,0.069,0.055] |
JARVIS-DFT | JVASP-137117 | NbPO | data_[Nb1P1O1]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [2.7234]
_cell_length_b [2.7234]
_cell_length_c [6.3539]
_cell_a... | [0.365,0.155,0.486,0.312,0.524,0.399,0.62,0.61,0.948,0.873,0.76,0.728,0.474,0.549,0.766,0.845,0.866,0.934,0.94,0.892,1.0,0.667,0.488,0.418,0.34,0.287,0.238,0.223,0.146,0.14,0.127,0.126,0.123,0.118,0.102,0.096,0.086,0.061,0.059,0.055] |
JARVIS-DFT | JVASP-154699 | La2O3 | data_[La2O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.9362]
_cell_length_b [3.9362]
_cell_length_c [6.1283]
_cell_angle_alpha [90.0000]
_cell_an... | [0.333,0.512,0.29,0.58,0.324,0.617,0.439,0.622,0.838,0.802,0.88,0.932,0.693,0.899,0.949,0.598,0.671,0.817,0.744,0.946,1.0,0.338,0.29,0.278,0.275,0.272,0.27,0.178,0.15,0.103,0.093,0.076,0.066,0.061,0.053,0.039,0.034,0.031,0.03,0.017] |
JARVIS-DFT | JVASP-68463 | CaBe2Tl | data_[Ca1Be2Tl1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Be 1.5700 1.0500 0.5900
Tl 1.6200 1.9000 1.3325
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.5158]
_cell_length_b [3.5158]
_cell_length_c [6.4472]
_... | [0.281,0.153,0.421,0.321,0.401,0.512,0.307,0.431,0.735,0.652,0.666,0.552,0.705,0.578,0.674,0.961,0.601,0.772,0.831,0.629,1.0,0.99,0.841,0.623,0.493,0.42,0.417,0.333,0.326,0.198,0.192,0.182,0.173,0.173,0.172,0.151,0.133,0.131,0.115,0.097] |
JARVIS-DFT | JVASP-17276 | Sr(GeAu)2 | data_[Sr2Ge4Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ge 2.0100 1.2500 0.7700
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.6246]
_cell_length_b [4.6246]
_cell_length_c [10.3550]
... | [0.36,0.433,0.19,0.496,0.738,0.476,0.625,0.828,0.674,0.36,0.971,0.59,0.957,0.385,0.572,0.303,0.659,0.929,0.753,0.535,1.0,0.515,0.432,0.367,0.258,0.183,0.177,0.164,0.158,0.153,0.122,0.119,0.11,0.098,0.081,0.077,0.071,0.058,0.058,0.056] |
JARVIS-DFT | JVASP-118532 | HfO2 | data_[Hf1O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [2.9242]
_cell_length_b [3.5304]
_cell_length_c [3.9471]
_cell_angle_alpha [90.0000]
_cell_ang... | [0.28,0.516,0.25,0.426,0.379,0.34,0.445,0.591,0.736,0.695,0.511,0.888,0.888,0.824,0.625,0.575,0.797,0.797,0.635,0.95,1.0,0.627,0.585,0.544,0.428,0.349,0.345,0.234,0.214,0.2,0.182,0.162,0.162,0.157,0.137,0.133,0.125,0.125,0.108,0.103] |
JARVIS-DFT | JVASP-133621 | VF5 | data_[V4F20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.6182]
_cell_length_b [6.0213]
_cell_length_c [6.1679]
_cell_angle_alpha [90.0000]
_cell_angl... | [0.203,0.24,0.24,0.488,0.535,0.519,0.363,0.337,0.371,0.285,0.477,0.566,0.608,0.353,0.644,0.722,0.559,0.668,0.591,0.803,1.0,0.686,0.386,0.269,0.195,0.195,0.179,0.174,0.12,0.105,0.081,0.079,0.077,0.073,0.073,0.069,0.066,0.061,0.058,0.055] |
JARVIS-DFT | JVASP-12556 | Mg(AlH4)2 | data_[Mg1Al2H8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Al 1.6100 1.2500 0.6750
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [5.2432]
_cell_length_b [5.2432]
_cell_length_c [5.8225]
_cel... | [0.276,0.38,0.407,0.621,0.475,0.567,0.658,0.698,0.68,0.862,0.93,0.894,0.801,0.751,0.977,0.569,0.52,0.866,0.973,0.958,1.0,0.387,0.266,0.186,0.164,0.123,0.119,0.111,0.068,0.068,0.049,0.047,0.046,0.037,0.035,0.033,0.033,0.027,0.022,0.022] |
JARVIS-DFT | JVASP-126369 | Pb3C | data_[Pb3C1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pb 2.3300 1.8000 1.1225
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.6635]
_cell_length_b [4.6635]
_cell_length_c [4.6635]
_cell_angle_alpha [90.0000]
_cell_an... | [0.37,0.429,0.739,0.619,0.211,0.3,0.482,0.776,0.531,0.661,0.661,0.92,0.849,0.7,0.955,0.955,0.813,0.99,0.99,-100,1.0,0.505,0.421,0.353,0.271,0.241,0.143,0.122,0.11,0.073,0.073,0.06,0.058,0.049,0.045,0.045,0.033,0.032,0.032,-100] |
JARVIS-DFT | JVASP-137817 | MgBO3 | data_[Mg2B2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [5.5803]
_cell_length_b [5.5651]
_cell_length_c [4.3444]
_cell_ang... | [0.302,0.252,0.519,0.498,0.584,0.265,0.366,0.566,0.397,0.515,0.542,0.683,0.635,0.576,0.639,0.357,0.823,0.939,0.684,0.425,1.0,0.76,0.382,0.155,0.141,0.132,0.13,0.122,0.12,0.113,0.101,0.085,0.083,0.081,0.076,0.074,0.064,0.063,0.062,0.058] |
JARVIS-DFT | JVASP-70254 | NaBe2Si | data_[Na2Be4Si2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Be 1.5700 1.0500 0.5900
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [I-4m2]
_cell_length_a [3.9229]
_cell_length_b [3.9229]
_cell_length_c [7.1375]
_c... | [0.458,0.288,0.514,0.914,0.794,0.598,0.495,0.569,0.75,0.994,0.996,0.735,0.981,0.78,0.818,0.94,0.277,0.359,0.592,0.687,1.0,0.71,0.349,0.243,0.181,0.179,0.161,0.127,0.107,0.099,0.099,0.091,0.038,0.037,0.032,0.021,0.006,0.004,0.002,0.002] |
JARVIS-DFT | JVASP-48502 | LiCo2OF3 | data_[Li2Co4O2F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [5.8446]
_cell_length_b [5.8446... | [0.273,0.559,0.44,0.394,0.392,0.708,0.19,0.565,0.948,0.693,0.77,0.93,0.384,0.638,0.725,0.881,0.624,0.828,0.863,0.953,1.0,0.691,0.514,0.307,0.273,0.261,0.259,0.252,0.123,0.122,0.087,0.075,0.066,0.065,0.062,0.055,0.053,0.052,0.05,0.046] |
JARVIS-DFT | JVASP-109639 | PrNiAs | data_[Pr1Ni1As1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Ni 1.9100 1.3500 0.7400
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [4.1397]
_cell_length_b [4.1397]
_cell_length_c [4.0833]
_c... | [0.37,0.486,0.712,0.623,0.818,0.493,0.276,0.829,0.893,0.572,0.566,0.957,0.771,0.776,0.242,0.948,0.939,-100,-100,-100,1.0,0.412,0.258,0.221,0.193,0.132,0.116,0.093,0.067,0.033,0.017,0.017,0.014,0.014,0.0,0.0,0.0,-100,-100,-100] |
JARVIS-DFT | JVASP-32451 | H5CNO2 | data_[H10C2N2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [3.6764]
_cell_length_b [4.6830]
_cel... | [0.237,0.349,0.344,0.362,0.217,0.408,0.269,0.442,0.304,0.36,0.346,0.441,0.411,0.392,0.493,0.547,0.551,0.732,0.483,0.725,1.0,0.836,0.699,0.603,0.564,0.445,0.378,0.212,0.205,0.2,0.189,0.175,0.161,0.111,0.1,0.085,0.078,0.073,0.071,0.069] |
JARVIS-DFT | JVASP-146562 | Li(CoO2)8 | data_[Li1Co8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.2490]
_cell_length_b [6.2553]
_cell_length_c [7.3770]
_cell... | [0.218,0.508,0.509,0.512,0.417,0.416,0.416,0.738,0.738,0.738,0.677,0.678,0.682,0.744,0.749,0.75,0.443,0.561,0.56,0.557,1.0,0.17,0.17,0.168,0.13,0.127,0.126,0.048,0.048,0.048,0.047,0.047,0.045,0.039,0.039,0.039,0.036,0.036,0.036,0.035] |
JARVIS-DFT | JVASP-128062 | FePt3 | data_[Fe1Pt3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.9143]
_cell_length_b [3.9143]
_cell_length_c [3.9143]
_cell_angle_alpha [90.0000]
_cell_... | [0.443,0.516,0.906,0.752,0.252,0.359,0.956,0.581,0.641,0.805,0.805,0.856,-100,-100,-100,-100,-100,-100,-100,-100,1.0,0.489,0.383,0.318,0.135,0.114,0.114,0.063,0.048,0.032,0.032,0.022,-100,-100,-100,-100,-100,-100,-100,-100] |
JARVIS-DFT | JVASP-156777 | Mn2BeGa | data_[Mn8Be4Ga4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Be 1.5700 1.0500 0.5900
Ga 1.8100 1.3000 0.7600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.6948]
_cell_length_b [5.6948]
_cell_length_c [5.6948]
_c... | [0.5,0.301,0.923,0.593,0.729,0.804,0.993,0.993,0.349,0.621,0.828,-100,-100,-100,-100,-100,-100,-100,-100,-100,1.0,0.332,0.298,0.153,0.15,0.059,0.045,0.045,0.042,0.008,0.008,-100,-100,-100,-100,-100,-100,-100,-100,-100] |
JARVIS-DFT | JVASP-130160 | BaEr3 | data_[Ba1Er3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Er 1.2400 1.7500 1.0300
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.6241]
_cell_length_b [3.6241]
_cell_length_c [11.9192]
_cell_angle_alpha [90.0000]
_cell... | [0.358,0.327,0.333,0.664,0.56,0.405,0.608,0.678,0.922,0.082,0.464,0.532,0.861,0.66,0.777,0.935,0.316,0.906,0.973,0.709,1.0,0.476,0.312,0.267,0.264,0.263,0.221,0.161,0.137,0.129,0.111,0.082,0.08,0.066,0.06,0.06,0.056,0.054,0.053,0.052] |
JARVIS-DFT | JVASP-38644 | Ni3Pb | data_[Ni3Pb1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.8087]
_cell_length_b [3.8087]
_cell_length_c [3.8087]
_cell_angle_alpha [90.0000]
_cell_... | [0.456,0.531,0.26,0.937,0.37,0.776,0.598,0.661,0.989,0.831,0.831,0.884,-100,-100,-100,-100,-100,-100,-100,-100,1.0,0.481,0.376,0.363,0.321,0.3,0.177,0.134,0.108,0.091,0.091,0.063,-100,-100,-100,-100,-100,-100,-100,-100] |
JARVIS-DFT | JVASP-115359 | YZnO | data_[Y1Zn1O1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Zn 1.6500 1.3500 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [3.4352]
_cell_length_b [3.4352]
_cell_length_c [6.8810]
_cell_a... | [0.288,0.411,0.411,0.288,0.508,0.669,0.741,0.593,0.668,0.669,0.53,0.74,0.94,0.612,0.875,0.826,0.592,0.436,0.94,0.876,1.0,0.456,0.38,0.29,0.25,0.169,0.159,0.125,0.116,0.109,0.092,0.083,0.083,0.058,0.05,0.044,0.043,0.042,0.041,0.037] |
JARVIS-DFT | JVASP-113578 | CdNO2 | data_[Cd2N2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [7.2935]
_cell_length_b [4.3030]
_cell_length_c [3.1848]
_cell_ang... | [0.391,0.272,0.29,0.501,0.474,0.51,0.557,0.333,0.467,0.358,0.522,0.583,0.599,0.572,0.646,0.703,0.74,0.72,0.782,0.762,1.0,0.836,0.634,0.346,0.341,0.279,0.23,0.224,0.209,0.179,0.163,0.149,0.137,0.121,0.111,0.092,0.091,0.089,0.078,0.075] |
JARVIS-DFT | JVASP-151183 | Zr(MoO4)2 | data_[Zr2Mo4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.9168]
_cell_length_b [6.0380]
_cell_length_c [5.4646]
_cel... | [0.26,0.278,0.343,0.329,0.42,0.553,0.531,0.544,0.659,0.581,0.592,0.434,0.569,0.434,0.715,0.684,0.408,0.645,0.682,0.644,1.0,0.395,0.378,0.232,0.181,0.139,0.133,0.127,0.094,0.087,0.079,0.078,0.072,0.069,0.067,0.059,0.055,0.052,0.051,0.05] |
JARVIS-DFT | JVASP-97882 | ZnBi6P2(O7F)2 | data_[Zn4Bi24P8O56F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Bi 2.0200 1.6000 1.0350
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a ... | [0.315,0.316,0.126,0.384,0.356,0.357,0.511,0.532,0.258,0.363,0.645,0.648,0.409,0.533,0.529,0.259,0.282,0.484,0.609,0.611,1.0,0.945,0.633,0.294,0.273,0.257,0.2,0.198,0.153,0.149,0.145,0.138,0.136,0.123,0.123,0.103,0.096,0.092,0.091,0.09] |
JARVIS-DFT | JVASP-26417 | CaBiClO2 | data_[Ca2Bi2Cl2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Bi 2.0200 1.6000 1.0350
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.3929]
_cell_length_b [4.1... | [0.287,0.131,0.298,0.357,0.344,0.232,0.36,0.159,0.403,0.485,0.553,0.362,0.615,0.605,0.534,0.452,0.27,0.609,0.314,0.468,1.0,0.966,0.836,0.627,0.538,0.531,0.524,0.508,0.407,0.285,0.27,0.266,0.221,0.216,0.212,0.211,0.209,0.204,0.202,0.183] |
JARVIS-DFT | JVASP-42132 | Er2Mg | data_[Er8Mg4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Mg 1.3100 1.5000 0.8600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.5606]
_cell_length_b [17.1030]
_cell_length_c [5.3888]
_cell_angle_alpha [90.0000]
_cell_... | [0.378,0.369,0.296,0.115,0.396,0.666,0.349,0.284,0.216,0.515,0.729,0.608,0.329,0.695,0.471,0.57,0.712,0.95,0.796,0.5,1.0,0.306,0.251,0.248,0.213,0.197,0.196,0.173,0.14,0.134,0.125,0.108,0.102,0.099,0.092,0.09,0.078,0.074,0.073,0.073] |
JARVIS-DFT | JVASP-58508 | BaTlCuO4 | data_[Ba4Tl4Cu4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Tl 1.6200 1.9000 1.3325
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.7176]
_cell_length_b [3.... | [0.309,0.062,0.379,0.345,0.542,0.636,0.376,0.545,0.676,0.658,0.61,0.384,0.852,0.911,0.909,0.439,0.798,0.186,0.497,0.674,1.0,0.96,0.546,0.544,0.325,0.274,0.264,0.257,0.189,0.187,0.154,0.153,0.116,0.088,0.081,0.08,0.078,0.076,0.072,0.065] |
JARVIS-DFT | JVASP-140202 | La(Sb3Os)4 | data_[La2Sb24Os8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Sb 2.0500 1.4500 0.8300
Os 2.2000 1.3000 0.6730
]
_symmetry_space_group_name_H-M [Im-3]
_cell_length_a [9.4507]
_cell_length_b [9.4507]
_cell_length_c [9.4507]
_c... | [0.332,0.523,0.475,0.395,0.296,0.209,0.546,0.546,0.973,0.973,0.746,0.69,0.631,0.631,0.939,0.939,0.728,0.99,0.99,0.99,1.0,0.612,0.532,0.457,0.297,0.294,0.284,0.284,0.25,0.25,0.176,0.163,0.137,0.137,0.134,0.134,0.125,0.104,0.104,0.104] |
JARVIS-DFT | JVASP-153879 | GeTe | data_[Ge8Te8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [9.2102]
_cell_length_b [7.2861]
_cell_length_c [7.3513]
_cell_angle_alpha [90.0000]
_cell_a... | [0.373,0.288,0.304,0.488,0.495,0.214,0.322,0.435,0.536,0.271,0.29,0.551,0.675,0.877,0.809,0.538,0.637,0.478,0.269,0.374,1.0,0.61,0.489,0.392,0.294,0.209,0.156,0.154,0.133,0.129,0.122,0.113,0.109,0.104,0.095,0.091,0.08,0.077,0.077,0.073] |
JARVIS-DFT | JVASP-71641 | BeOs2Pd | data_[Be2Os4Pd2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
Os 2.2000 1.3000 0.6730
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.7166]
_cell_length_b [3.7166]
_cell_length_c [7.8649]
_... | [0.459,0.251,0.545,0.96,0.379,0.773,0.513,0.295,0.913,0.607,0.997,0.652,0.798,0.849,0.911,0.469,0.629,0.74,0.801,0.715,1.0,0.325,0.306,0.249,0.236,0.215,0.182,0.144,0.139,0.129,0.116,0.105,0.098,0.049,0.041,0.041,0.034,0.021,0.014,0.012] |
JARVIS-DFT | JVASP-57206 | VO2 | data_[V8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.0325]
_cell_length_b [3.7188]
_cell_length_c [6.4204]
_cell_angle_alpha [90.0000]
_cell_ang... | [0.28,0.323,0.16,0.171,0.544,0.336,0.503,0.492,0.375,0.658,0.373,0.644,0.765,0.757,0.597,0.336,0.345,0.705,0.695,0.865,1.0,0.579,0.443,0.366,0.365,0.36,0.301,0.296,0.234,0.224,0.187,0.137,0.135,0.125,0.119,0.117,0.107,0.106,0.102,0.09] |
JARVIS-DFT | JVASP-16435 | PrMg2Ag | data_[Pr4Mg8Ag4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Mg 1.3100 1.5000 0.8600
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.1649]
_cell_length_b [7.1649]
_cell_length_c [7.1649]
_c... | [0.394,0.276,0.707,0.639,0.566,0.486,0.953,0.833,0.894,0.894,0.239,0.465,0.622,0.755,0.755,0.879,0.997,-100,-100,-100,1.0,0.55,0.348,0.212,0.173,0.161,0.151,0.106,0.101,0.101,0.021,0.012,0.006,0.005,0.005,0.005,0.002,-100,-100,-100] |
JARVIS-DFT | JVASP-19904 | LiTl | data_[Li1Tl1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Tl 1.6200 1.9000 1.3325
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.4635]
_cell_length_b [3.4635]
_cell_length_c [3.4635]
_cell_angle_alpha [90.0000]
_cell_... | [0.286,0.408,0.663,0.734,0.504,0.931,0.931,0.587,0.994,0.867,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,1.0,0.891,0.401,0.329,0.299,0.199,0.199,0.159,0.153,0.103,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100] |
JARVIS-DFT | JVASP-12742 | AuClO | data_[Au18Cl18O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Au 2.5400 1.3500 1.0700
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [13.7665]
_cell_length_b [13.7665]
_cell_length_c [6.4583]
_... | [0.337,0.383,0.143,0.268,0.173,0.433,0.396,0.225,0.616,0.639,0.482,0.466,0.702,0.35,0.861,0.686,0.713,0.609,0.38,0.539,1.0,0.714,0.696,0.678,0.574,0.461,0.439,0.416,0.382,0.319,0.282,0.252,0.229,0.207,0.136,0.128,0.128,0.126,0.124,0.108] |
JARVIS-DFT | JVASP-137654 | LiSm(MoO4)2 | data_[Li2Sm2Mo4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
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 [P2/c]
_cell_length_a [5.0180]
_cell_length_b [5.87... | [0.314,0.338,0.229,0.211,0.194,0.339,0.338,0.257,0.531,0.54,0.526,0.4,0.653,0.394,0.554,0.411,0.507,0.555,0.393,0.451,1.0,0.74,0.359,0.324,0.323,0.305,0.233,0.191,0.185,0.172,0.157,0.155,0.143,0.127,0.127,0.125,0.114,0.107,0.099,0.093] |
JARVIS-DFT | JVASP-70364 | Be2SiTc | data_[Be4Si2Tc2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
Si 1.9000 1.1000 0.5400
Tc 1.9000 1.3500 0.7417
]
_symmetry_space_group_name_H-M [I-4m2]
_cell_length_a [3.3895]
_cell_length_b [3.3895]
_cell_length_c [7.5976]
_c... | [0.32,0.497,0.496,0.26,0.694,0.601,0.417,0.808,0.835,0.532,0.967,0.751,0.664,0.693,0.89,0.969,0.943,0.833,-100,-100,1.0,0.619,0.299,0.229,0.214,0.174,0.136,0.134,0.13,0.126,0.091,0.084,0.068,0.059,0.055,0.042,0.024,0.008,-100,-100] |
JARVIS-DFT | JVASP-128512 | PmKr | data_[Pm1Kr1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pm 1.1300 1.8500 1.1100
Kr 3.0000 2.02 0.0000
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [3.5090]
_cell_length_b [3.5090]
_cell_length_c [7.8456]
_cell_angle_alpha [90.0000]
_cell_an... | [0.351,0.252,0.509,0.416,0.327,0.639,0.125,0.579,0.692,0.949,0.803,0.746,0.798,0.62,0.514,0.998,0.733,0.986,0.678,0.887,1.0,0.506,0.354,0.25,0.238,0.231,0.165,0.156,0.14,0.119,0.117,0.112,0.092,0.079,0.074,0.054,0.047,0.044,0.03,0.028] |
JARVIS-DFT | JVASP-99475 | Rb2AgAsF6 | data_[Rb8Ag4As4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ag 1.9300 1.6000 1.0867
As 2.1800 1.1500 0.6600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.9073]
_cell_length_b [8.9... | [0.315,0.45,0.557,0.651,0.897,0.738,0.819,0.222,0.974,0.388,0.371,0.493,0.506,0.192,0.779,0.926,0.926,0.594,0.594,0.695,1.0,0.401,0.397,0.244,0.212,0.183,0.077,0.041,0.036,0.036,0.019,0.017,0.013,0.008,0.007,0.006,0.006,0.005,0.005,0.005] |
JARVIS-DFT | JVASP-137723 | V3(OF3)2 | data_[V6O4F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
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 [5.3995]
_cell_length_b [4.7080]
_cell_length_c [9.9845]
_cell_... | [0.303,0.183,0.624,0.456,0.232,0.46,0.603,0.609,0.198,0.4,0.291,0.752,0.599,0.402,0.596,0.405,0.701,0.258,0.481,0.367,1.0,0.248,0.24,0.217,0.205,0.205,0.18,0.173,0.166,0.162,0.155,0.152,0.147,0.138,0.13,0.115,0.11,0.098,0.088,0.069] |
JARVIS-DFT | JVASP-16738 | TiPt3 | data_[Ti1Pt3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.9496]
_cell_length_b [3.9496]
_cell_length_c [3.9496]
_cell_angle_alpha [90.0000]
_cell_... | [0.439,0.511,0.897,0.745,0.25,0.356,0.945,0.575,0.635,0.797,0.797,0.847,0.994,-100,-100,-100,-100,-100,-100,-100,1.0,0.49,0.384,0.319,0.165,0.14,0.114,0.078,0.059,0.039,0.039,0.026,0.019,-100,-100,-100,-100,-100,-100,-100] |
JARVIS-DFT | JVASP-11407 | TaPO5 | data_[Ta2P2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [6.4963]
_cell_length_b [6.4963]
_cell_length_c [4.0104]
_cel... | [0.29,0.305,0.215,0.425,0.53,0.722,0.49,0.551,0.622,0.436,0.858,0.858,0.705,0.597,0.63,0.712,0.873,0.502,0.329,0.672,1.0,0.739,0.582,0.352,0.28,0.245,0.242,0.21,0.207,0.159,0.145,0.145,0.132,0.114,0.114,0.104,0.087,0.081,0.072,0.064] |
JARVIS-DFT | JVASP-22745 | Mg4As6Ir7 | data_[Mg8As12Ir14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
As 2.1800 1.1500 0.6600
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Im-3m]
_cell_length_a [8.2031]
_cell_length_b [8.2031]
_cell_length_c [8.2031]
... | [0.422,0.491,0.458,0.241,0.296,0.714,0.581,0.857,0.88,0.971,0.971,0.971,0.552,0.787,0.787,0.17,0.903,0.522,0.522,0.763,1.0,0.783,0.748,0.729,0.452,0.429,0.353,0.271,0.222,0.213,0.213,0.213,0.194,0.194,0.194,0.17,0.121,0.11,0.11,0.093] |
JARVIS-DFT | JVASP-98483 | Sm3Si2ClO8 | data_[Sm12Si8Cl4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Si 1.9000 1.1000 0.5400
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.0459]
_cell_length_b [18.... | [0.227,0.33,0.384,0.565,0.35,0.217,0.302,0.526,0.358,0.281,0.327,0.237,0.51,0.456,0.21,0.509,0.363,0.267,0.571,0.759,1.0,0.948,0.77,0.683,0.612,0.572,0.485,0.473,0.465,0.423,0.38,0.345,0.343,0.307,0.293,0.292,0.261,0.236,0.229,0.227] |
JARVIS-DFT | JVASP-129374 | NbP | data_[Nb1P1]
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
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.1321]
_cell_length_b [3.1321]
_cell_length_c [3.1321]
_cell_angle_alpha [90.0000]
_cell_an... | [0.453,0.317,0.824,0.655,0.742,0.98,0.561,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,1.0,0.35,0.325,0.162,0.122,0.106,0.098,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100] |
JARVIS-DFT | JVASP-16370 | Mn2AlV | data_[Mn8Al4V4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Al 1.6100 1.2500 0.6750
V 1.6300 1.3500 0.7775
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.8079]
_cell_length_b [5.8079]
_cell_length_c [5.8079]
_cel... | [0.49,0.901,0.713,0.342,0.295,0.58,0.809,0.608,0.786,0.969,0.969,-100,-100,-100,-100,-100,-100,-100,-100,-100,1.0,0.288,0.149,0.048,0.043,0.016,0.012,0.011,0.005,0.004,0.004,-100,-100,-100,-100,-100,-100,-100,-100,-100] |
JARVIS-DFT | JVASP-135851 | BaSnH | data_[Ba4Sn4H4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sn 1.9600 1.4500 0.8300
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [7.7515]
_cell_length_b [7.7515]
_cell_length_c [7.7515]
_cel... | [0.22,0.363,0.428,0.648,0.571,0.691,0.691,0.801,0.521,0.866,0.761,0.905,0.968,0.255,0.448,0.587,0.814,0.814,0.917,-100,1.0,0.894,0.56,0.343,0.246,0.187,0.187,0.185,0.163,0.152,0.108,0.068,0.04,0.001,0.0,0.0,0.0,0.0,0.0,-100] |
JARVIS-DFT | JVASP-151094 | ZrSiIr | data_[Zr4Si4Ir4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Si 1.9000 1.1000 0.5400
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.5851]
_cell_length_b [3.9854]
_cell_length_c [7.4517]
_ce... | [0.397,0.32,0.393,0.477,0.416,0.477,0.506,0.2,0.782,0.306,0.715,0.508,0.479,0.431,0.405,0.739,0.86,0.566,0.745,0.265,1.0,0.975,0.755,0.647,0.586,0.571,0.505,0.451,0.421,0.355,0.345,0.289,0.275,0.239,0.219,0.192,0.19,0.149,0.135,0.133] |
JARVIS-DFT | JVASP-58462 | Mg(NiO2)2 | data_[Mg8Ni16O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [8.2704]
_cell_length_b [8.2704]
_cell_length_c [8.2704]
_c... | [0.4,0.206,0.486,0.707,0.644,0.644,0.419,0.744,0.849,0.837,0.34,0.894,0.533,0.927,0.927,0.604,0.983,0.803,0.756,0.756,1.0,0.863,0.582,0.55,0.399,0.399,0.207,0.124,0.113,0.105,0.092,0.09,0.081,0.067,0.067,0.026,0.017,0.009,0.001,0.001] |
JARVIS-DFT | JVASP-116857 | LiNiPO4 | data_[Li4Ni4P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
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 [P-1]
_cell_length_a [5.1540]
_cell_length_b [7.4977]... | [0.3,0.195,0.273,0.332,0.354,0.383,0.289,0.293,0.382,0.317,0.425,0.396,0.427,0.378,0.231,0.232,0.251,0.283,0.353,0.317,1.0,0.626,0.521,0.452,0.442,0.419,0.338,0.307,0.266,0.25,0.246,0.245,0.237,0.234,0.227,0.213,0.19,0.18,0.174,0.174] |
JARVIS-DFT | JVASP-9557 | Ca2Sn2O5 | data_[Ca4Sn4O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [5.5646]
_cell_length_b [10.5992]
_cell_length_c [4.1433]
_ce... | [0.353,0.258,0.238,0.459,0.313,0.485,0.376,0.37,0.61,0.522,0.685,0.413,0.418,0.556,0.626,0.622,0.2,0.357,0.658,0.629,1.0,0.576,0.396,0.346,0.344,0.343,0.319,0.271,0.257,0.238,0.204,0.184,0.157,0.154,0.148,0.125,0.123,0.119,0.115,0.107] |
JARVIS-DFT | JVASP-71148 | BeGaPt2 | data_[Be1Ga1Pt2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
Ga 1.8100 1.3000 0.7600
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [3.1587]
_cell_length_b [3.1587]
_cell_length_c [5.6599]
_ce... | [0.361,0.477,0.449,0.835,0.174,0.761,0.649,0.719,0.351,0.58,0.815,0.536,0.879,0.484,0.97,0.755,0.314,0.632,0.893,0.677,1.0,0.824,0.695,0.318,0.246,0.243,0.237,0.194,0.161,0.16,0.143,0.115,0.111,0.081,0.079,0.073,0.038,0.036,0.033,0.031] |
JARVIS-DFT | JVASP-151528 | BaZrSe3 | data_[Ba2Zr2Se6]
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
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [7.1983]
_cell_length_b [7.1983]
_cell_length_c [6.3762]... | [0.355,0.45,0.564,0.579,0.275,0.35,0.311,0.68,0.894,0.655,0.927,0.158,0.742,0.983,0.841,0.906,0.643,0.677,0.318,0.533,1.0,0.392,0.273,0.246,0.205,0.179,0.179,0.146,0.141,0.123,0.119,0.11,0.084,0.08,0.079,0.068,0.063,0.055,0.054,0.053] |
JARVIS-DFT | JVASP-125477 | C3Xe | data_[C3Xe1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
Xe 2.6000 2.16 0.6200
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [3.5432]
_cell_length_b [3.5432]
_cell_length_c [6.3653]
_cell_angle_alpha [90.0000]
_cell_angl... | [0.155,0.36,0.323,0.454,0.312,0.664,0.583,0.597,0.573,0.692,0.735,0.945,0.753,0.903,0.767,0.67,0.852,0.926,0.473,0.91,1.0,0.822,0.638,0.501,0.38,0.229,0.211,0.193,0.183,0.126,0.119,0.11,0.11,0.094,0.092,0.078,0.07,0.064,0.063,0.06] |
JARVIS-DFT | JVASP-112159 | HfH8(C3O2)2 | data_[Hf1H8C6O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [3.8204]
_cell_length_b [4.6784]
_ce... | [0.105,0.21,0.284,0.231,0.279,0.227,0.302,0.268,0.344,0.294,0.34,0.329,0.354,0.306,0.317,0.445,0.275,0.412,0.367,0.427,1.0,0.165,0.155,0.135,0.13,0.124,0.104,0.093,0.084,0.08,0.079,0.078,0.065,0.06,0.054,0.049,0.048,0.039,0.038,0.035] |
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