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-106299 | NdMgTl | data_[Nd3Mg3Tl3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Mg 1.3100 1.5000 0.8600
Tl 1.6200 1.9000 1.3325
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [7.7205]
_cell_length_b [7.7205]
_cell_length_c [4.7254]
_c... | [0.365,0.332,0.256,0.45,0.256,0.45,0.423,0.631,0.709,0.523,0.5,0.69,0.589,0.728,0.296,0.853,0.395,0.709,0.818,0.546,1.0,0.495,0.443,0.313,0.291,0.27,0.252,0.203,0.199,0.169,0.157,0.149,0.148,0.138,0.13,0.112,0.104,0.095,0.093,0.087] |
JARVIS-DFT | JVASP-112091 | H8C11SO | data_[H8C11S1O1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.1684]
_cell_length_b [6.0047]
_cel... | [0.286,0.182,0.304,0.575,0.119,0.25,0.426,0.255,0.24,0.466,0.25,0.54,0.52,0.369,0.356,0.303,0.354,0.389,0.406,0.401,1.0,0.936,0.924,0.123,0.084,0.079,0.077,0.073,0.066,0.064,0.059,0.05,0.049,0.048,0.046,0.045,0.044,0.039,0.038,0.037] |
JARVIS-DFT | JVASP-147444 | Li2V(OF)2 | data_[Li8V4O8F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
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 [Pc]
_cell_length_a [4.9567]
_cell_length_b [11.1339]
_c... | [0.218,0.177,0.265,0.456,0.461,0.582,0.387,0.589,0.392,0.721,0.451,0.442,0.583,0.451,0.567,0.298,0.291,0.461,0.443,0.334,1.0,0.205,0.167,0.152,0.146,0.136,0.133,0.129,0.127,0.105,0.097,0.079,0.073,0.072,0.07,0.063,0.055,0.054,0.052,0.039] |
JARVIS-DFT | JVASP-51427 | NaY2In | data_[Na4Y8In4]
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
In 1.7800 1.5500 0.9400
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.5880]
_cell_length_b [7.5880]
_cell_length_c [7.5880]
_cel... | [0.371,0.663,0.225,0.533,0.889,0.78,0.438,0.584,0.994,0.708,0.708,0.821,0.261,0.928,0.601,0.458,0.835,0.835,0.942,-100,1.0,0.356,0.19,0.176,0.148,0.107,0.104,0.044,0.038,0.033,0.033,0.032,0.021,0.012,0.008,0.005,0.004,0.004,0.002,-100] |
JARVIS-DFT | JVASP-22576 | MgCrF6 | data_[Mg3Cr3F18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Cr 1.6600 1.4000 0.9400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [4.9948]
_cell_length_b [4.9948]
_cell_length_c [13.3345]
_cel... | [0.273,0.461,0.615,0.559,0.24,0.377,0.718,0.645,0.704,0.222,0.906,0.794,0.827,0.919,0.63,0.827,0.66,0.489,0.746,0.4,1.0,0.418,0.314,0.183,0.18,0.165,0.136,0.104,0.078,0.075,0.069,0.054,0.049,0.034,0.031,0.031,0.029,0.028,0.025,0.023] |
JARVIS-DFT | JVASP-99755 | Ca | data_[Ca4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.8549]
_cell_length_b [3.8549]
_cell_length_c [12.6712]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_a... | [0.336,0.307,0.313,0.62,0.38,0.524,0.569,0.634,0.856,0.499,0.868,0.297,0.801,0.436,0.617,0.902,0.644,0.662,0.647,0.842,1.0,0.428,0.361,0.268,0.235,0.233,0.201,0.14,0.106,0.102,0.09,0.078,0.065,0.052,0.051,0.045,0.044,0.041,0.039,0.037] |
JARVIS-DFT | JVASP-9651 | MgSn2O5 | data_[Mg2Sn4O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.1574]
_cell_length_b [3.1929]
_cell_length_c [12.5613]
_... | [0.192,0.317,0.393,0.503,0.373,0.367,0.316,0.588,0.36,0.379,0.295,0.62,0.321,0.202,0.448,0.642,0.677,0.657,0.432,0.481,1.0,0.342,0.337,0.314,0.304,0.294,0.264,0.237,0.22,0.21,0.193,0.17,0.163,0.159,0.142,0.137,0.134,0.132,0.128,0.123] |
JARVIS-DFT | JVASP-56730 | KNb(AgSe2)2 | data_[K4Nb4Ag8Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Nb 1.6000 1.4500 0.8200
Ag 1.9300 1.6000 1.0867
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Ama2]
_cell_length_a [7.9634]
_cell_length_b [19.5... | [0.465,0.159,0.302,0.302,0.101,0.17,0.409,0.506,0.367,0.47,0.557,0.223,0.389,0.907,0.666,0.774,0.532,0.521,0.469,0.566,1.0,0.97,0.82,0.394,0.376,0.323,0.28,0.269,0.259,0.244,0.159,0.149,0.146,0.134,0.129,0.127,0.123,0.122,0.118,0.11] |
JARVIS-DFT | JVASP-80994 | Sr2ZnGe | data_[Sr4Zn2Ge2]
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
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [12.6147]
_cell_length_b [12.7079]
_cell_length_c [17.7424]
... | [0.096,0.111,0.184,0.192,0.156,0.241,0.327,0.273,0.289,0.29,0.222,0.364,0.368,0.398,0.334,0.418,0.332,0.429,0.43,0.367,1.0,0.365,0.238,0.217,0.173,0.126,0.102,0.094,0.081,0.08,0.077,0.076,0.074,0.06,0.056,0.052,0.049,0.048,0.048,0.044] |
JARVIS-DFT | JVASP-30337 | Co5BiO12 | data_[Co10Bi2O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.0935]
_cell_length_b [8.8217]
_cell_length_c [8.7075]
_ce... | [0.231,0.4,0.422,0.115,0.506,0.561,0.399,0.423,0.703,0.505,0.694,0.227,0.237,0.481,0.562,0.252,0.272,0.748,0.748,0.749,1.0,0.293,0.29,0.248,0.247,0.179,0.147,0.145,0.126,0.124,0.117,0.102,0.095,0.091,0.089,0.085,0.074,0.071,0.071,0.071] |
JARVIS-DFT | JVASP-155434 | Li2YbGeS4 | data_[Li4Yb2Ge2S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Yb 1.1000 1.7500 1.0840
Ge 2.0100 1.2500 0.7700
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [6.4737]
_cell_length_b [6.47... | [0.215,0.345,0.41,0.567,0.437,0.369,0.202,0.492,0.638,0.306,0.594,0.76,0.775,0.519,0.267,0.434,0.946,0.486,0.632,0.713,1.0,0.745,0.552,0.396,0.316,0.277,0.197,0.164,0.16,0.142,0.141,0.138,0.135,0.124,0.124,0.098,0.091,0.083,0.082,0.079] |
JARVIS-DFT | JVASP-107637 | AgBiS2 | data_[Ag4Bi4S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Bi 2.0200 1.6000 1.0350
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [5.6250]
_cell_length_b [5.6250]
_cell_length_c [11.4758]
... | [0.303,0.354,0.502,0.346,0.6,0.625,0.507,0.934,0.195,0.59,0.825,0.806,0.836,0.84,0.922,0.739,0.406,0.814,0.313,0.722,1.0,0.808,0.603,0.426,0.325,0.31,0.292,0.204,0.187,0.17,0.137,0.137,0.133,0.131,0.105,0.094,0.068,0.067,0.059,0.05] |
JARVIS-DFT | JVASP-65134 | BeTlGa4 | data_[Be4Tl4Ga16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
Tl 1.6200 1.9000 1.3325
Ga 1.8100 1.3000 0.7600
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [7.9178]
_cell_length_b [7.9178]
_cell_length_c [7.9178]
_... | [0.419,0.438,0.25,0.675,0.675,0.355,0.216,0.743,0.574,0.894,0.633,0.882,0.558,0.794,0.794,0.782,0.845,0.991,0.979,0.979,1.0,0.35,0.341,0.332,0.332,0.315,0.298,0.219,0.144,0.127,0.125,0.114,0.085,0.072,0.072,0.058,0.054,0.037,0.034,0.034] |
JARVIS-DFT | JVASP-14121 | TiPCl9 | data_[Ti2P2Cl18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
P 2.1900 1.0000 0.5500
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.8230]
_cell_length_b [8.8492]
_cell_length_c [9.3473]
_cell... | [0.35,0.375,0.372,0.367,0.363,0.173,0.368,0.205,0.33,0.244,0.571,0.382,0.586,0.216,0.474,0.578,0.625,0.63,0.5,0.326,1.0,0.912,0.884,0.751,0.72,0.624,0.609,0.557,0.433,0.402,0.382,0.363,0.339,0.335,0.311,0.308,0.294,0.249,0.227,0.216] |
JARVIS-DFT | JVASP-122495 | Er2(SeO4)3 | data_[Er4Se6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [11.8289]
_cell_length_b [7.4553]
_cell_length_c [6.6222]
_cell... | [0.213,0.22,0.167,0.329,0.315,0.335,0.217,0.149,0.344,0.361,0.265,0.345,0.44,0.284,0.564,0.479,0.445,0.533,0.404,0.23,1.0,0.85,0.829,0.706,0.669,0.582,0.525,0.421,0.368,0.345,0.31,0.3,0.266,0.257,0.21,0.195,0.176,0.175,0.173,0.17] |
JARVIS-DFT | JVASP-37744 | WN2 | data_[W2N4]
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 [P4_2/mnm]
_cell_length_a [4.8399]
_cell_length_b [4.8399]
_cell_length_c [2.9697]
_cell_angle_alpha [90.0000]
_cell_a... | [0.289,0.394,0.581,0.413,0.672,0.732,0.868,0.595,0.998,0.766,0.834,0.965,0.695,0.88,0.945,0.447,0.464,0.767,0.912,0.867,1.0,0.788,0.621,0.3,0.178,0.174,0.159,0.157,0.133,0.131,0.086,0.08,0.053,0.046,0.043,0.01,0.004,0.001,0.001,0.001] |
JARVIS-DFT | JVASP-106776 | Mn4Hg3Au | data_[Mn4Hg3Au1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Hg 2.0000 1.5000 1.2450
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.1893]
_cell_length_b [3.1893]
_cell_length_c [13.8764]
... | [0.426,0.444,0.311,0.795,0.285,0.535,0.758,0.642,0.912,0.586,0.675,0.714,0.727,0.987,0.958,0.929,0.48,0.913,0.379,0.693,1.0,0.452,0.357,0.318,0.219,0.175,0.174,0.152,0.106,0.094,0.09,0.077,0.074,0.072,0.051,0.01,0.006,0.006,0.006,0.005] |
JARVIS-DFT | JVASP-110183 | NiRu | data_[Ni1Ru1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [2.6467]
_cell_length_b [2.6467]
_cell_length_c [4.1096]
_cell_angle_alpha [90.0000]
_cell_... | [0.503,0.437,0.49,0.975,0.91,0.792,0.672,0.984,0.24,0.939,0.839,0.761,-100,-100,-100,-100,-100,-100,-100,-100,1.0,0.286,0.237,0.184,0.165,0.16,0.156,0.138,0.081,0.03,0.017,0.004,-100,-100,-100,-100,-100,-100,-100,-100] |
JARVIS-DFT | JVASP-150130 | ZrAlPt | data_[Zr3Al3Pt3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Al 1.6100 1.2500 0.6750
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [6.8624]
_cell_length_b [6.8624]
_cell_length_c [3.9564]
_c... | [0.421,0.289,0.301,0.384,0.517,0.509,0.743,0.816,0.51,0.594,0.593,0.811,0.677,0.811,0.884,0.947,0.948,0.446,0.334,0.861,1.0,0.769,0.579,0.498,0.492,0.428,0.279,0.254,0.245,0.223,0.186,0.148,0.146,0.136,0.116,0.11,0.089,0.088,0.061,0.054] |
JARVIS-DFT | JVASP-7739 | Hg | data_[Hg3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.9680]
_cell_length_b [3.9680]
_cell_length_c [6.2431]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_... | [0.33,0.433,0.508,0.722,0.616,0.829,0.685,0.889,0.483,0.73,0.913,0.93,0.94,-100,-100,-100,-100,-100,-100,-100,1.0,0.49,0.314,0.224,0.178,0.152,0.131,0.128,0.121,0.108,0.06,0.058,0.057,-100,-100,-100,-100,-100,-100,-100] |
JARVIS-DFT | JVASP-96974 | RbFe2Se3 | data_[Rb4Fe8Se12]
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
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [9.2896]
_cell_length_b [11.4259]
_cell_length_c [5.3663]
_... | [0.332,0.516,0.136,0.579,0.172,0.639,0.281,0.563,0.551,0.505,0.337,0.371,0.609,0.274,0.72,0.595,0.411,0.643,0.348,0.396,1.0,0.236,0.235,0.173,0.162,0.151,0.141,0.137,0.119,0.118,0.094,0.089,0.075,0.072,0.057,0.055,0.054,0.053,0.053,0.05] |
JARVIS-DFT | JVASP-102674 | TaNbV | data_[Ta4Nb4V4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Nb 1.6000 1.4500 0.8200
V 1.6300 1.3500 0.7775
]
_symmetry_space_group_name_H-M [Fmm2]
_cell_length_a [3.2502]
_cell_length_b [4.6634]
_cell_length_c [13.2277]
_cel... | [0.439,0.149,0.429,0.455,0.381,0.783,0.639,0.3,0.818,0.945,0.785,0.629,0.667,0.802,0.53,0.456,0.539,0.746,0.96,0.857,1.0,0.297,0.271,0.214,0.206,0.176,0.155,0.138,0.135,0.102,0.089,0.087,0.084,0.078,0.061,0.043,0.04,0.032,0.032,0.031] |
JARVIS-DFT | JVASP-143980 | Li4(FeO2)5 | data_[Li4Fe5O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.9113]
_cell_length_b [4.9855]
_cell_length_c [7.5131]
_cell_... | [0.209,0.144,0.497,0.499,0.502,0.213,0.262,0.307,0.72,0.307,0.722,0.731,0.732,0.73,0.726,0.414,0.412,0.412,0.425,0.346,1.0,0.627,0.54,0.535,0.53,0.321,0.24,0.176,0.142,0.142,0.142,0.14,0.138,0.138,0.138,0.115,0.11,0.108,0.106,0.098] |
JARVIS-DFT | JVASP-96867 | H8C2NCl | data_[H64C16N8Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [7.1587]
_cell_length_b [14.2382... | [0.201,0.278,0.276,0.362,0.395,0.345,0.343,0.446,0.545,0.303,0.553,0.363,0.516,0.244,0.544,0.254,0.577,0.599,0.322,0.473,1.0,0.857,0.838,0.469,0.344,0.342,0.331,0.22,0.094,0.093,0.086,0.069,0.067,0.062,0.062,0.058,0.058,0.055,0.053,0.05] |
JARVIS-DFT | JVASP-71418 | BeCdSi | data_[Be1Cd1Si1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
Cd 1.6900 1.5500 1.0900
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.0638]
_cell_length_b [3.0638]
_cell_length_c [5.9239]
_ce... | [0.413,0.166,0.51,0.375,0.335,0.647,0.671,0.767,0.812,0.813,0.879,0.696,0.511,0.879,0.987,0.79,0.902,0.697,-100,-100,1.0,0.679,0.424,0.376,0.26,0.185,0.149,0.134,0.128,0.126,0.105,0.095,0.091,0.081,0.057,0.04,0.019,0.017,-100,-100] |
JARVIS-DFT | JVASP-14749 | SiNi2 | data_[Si2Ni4]
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
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.9224]
_cell_length_b [3.9224]
_cell_length_c [5.0196]
_cell_angle_alpha [90.0000]
_ce... | [0.499,0.514,0.739,0.942,0.353,0.954,0.842,0.291,0.636,0.687,0.665,0.851,0.398,0.896,0.6,0.82,0.909,-100,-100,-100,1.0,0.915,0.286,0.281,0.214,0.138,0.064,0.057,0.037,0.028,0.027,0.026,0.021,0.011,0.007,0.005,0.004,-100,-100,-100] |
JARVIS-DFT | JVASP-29661 | CdI2 | data_[Cd7I14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [4.2865]
_cell_length_b [4.2865]
_cell_length_c [48.1331]
_cell_angle_alpha [90.0000]
_cell_a... | [0.303,0.468,0.143,0.395,0.517,0.78,0.566,0.314,0.38,0.758,0.411,0.294,0.891,0.718,0.288,0.557,0.856,0.592,0.325,0.492,1.0,0.476,0.28,0.259,0.224,0.204,0.174,0.152,0.146,0.143,0.117,0.115,0.091,0.083,0.082,0.079,0.079,0.078,0.078,0.077] |
JARVIS-DFT | JVASP-134031 | BeSnCl | data_[Be1Sn1Cl1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
Sn 1.9600 1.4500 0.8300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [3.2193]
_cell_length_b [3.2193]
_cell_length_c [7.8858]
_ce... | [0.308,0.125,0.4,0.251,0.333,0.512,0.44,0.772,0.607,0.494,0.459,0.719,0.692,0.692,0.923,0.591,0.636,0.379,0.733,0.836,1.0,0.898,0.821,0.686,0.417,0.408,0.376,0.242,0.236,0.23,0.191,0.176,0.166,0.159,0.15,0.139,0.127,0.116,0.108,0.108] |
JARVIS-DFT | JVASP-69086 | BaTlPb2 | data_[Ba1Tl1Pb2]
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
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.2868]
_cell_length_b [4.2868]
_cell_length_c [7.5421]
_... | [0.351,0.327,0.596,0.468,0.13,0.463,0.952,0.77,0.64,0.783,0.679,0.675,0.733,0.988,0.354,0.774,0.536,0.905,0.86,0.522,1.0,0.7,0.46,0.27,0.155,0.134,0.128,0.127,0.112,0.103,0.091,0.091,0.075,0.071,0.064,0.051,0.047,0.043,0.038,0.036] |
JARVIS-DFT | JVASP-85170 | EuCdPb | data_[Eu2Cd2Pb2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
Cd 1.6900 1.5500 1.0900
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [5.1152]
_cell_length_b [5.1152]
_cell_length_c [7.0915]
_... | [0.359,0.39,0.538,0.68,0.71,0.699,0.263,0.951,0.925,0.485,0.824,0.573,0.279,0.944,0.482,0.475,0.627,0.765,0.763,0.633,1.0,0.936,0.323,0.32,0.3,0.171,0.143,0.139,0.138,0.121,0.107,0.095,0.086,0.058,0.056,0.034,0.032,0.031,0.031,0.026] |
JARVIS-DFT | JVASP-11049 | MgTi2S5 | data_[Mg2Ti4S10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Ti 1.5400 1.4000 0.8517
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [3.8262]
_cell_length_b [14.9340]
_cell_length_c [6.0638]
_ce... | [0.162,0.267,0.306,0.209,0.468,0.442,0.372,0.528,0.57,0.435,0.425,0.606,0.314,0.265,0.408,0.334,0.401,0.334,0.327,0.54,1.0,0.88,0.851,0.783,0.693,0.682,0.65,0.569,0.522,0.422,0.415,0.356,0.331,0.319,0.317,0.314,0.306,0.242,0.23,0.213] |
JARVIS-DFT | JVASP-63031 | Ce(SiAu)2 | data_[Ce2Si4Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Si 1.9000 1.1000 0.5400
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.3568]
_cell_length_b [4.3568]
_cell_length_c [10.1722]
... | [0.378,0.461,0.194,0.787,0.617,0.392,0.695,0.514,0.667,0.372,0.322,0.503,0.796,0.247,0.991,0.878,0.603,0.549,0.701,0.738,1.0,0.347,0.253,0.243,0.197,0.177,0.157,0.142,0.117,0.103,0.099,0.098,0.093,0.088,0.082,0.062,0.051,0.042,0.037,0.035] |
JARVIS-DFT | JVASP-138500 | BN2 | data_[B1N2]
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
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [3.1751]
_cell_length_b [5.2918]
_cell_length_c [6.3501]
_cell_angle_alpha [90.0000]
_cell_angle... | [0.155,0.312,0.312,0.35,0.409,0.495,0.495,0.522,0.595,0.186,0.243,0.446,0.475,0.376,0.577,0.646,0.646,0.366,0.366,0.845,1.0,0.321,0.321,0.211,0.135,0.125,0.125,0.107,0.094,0.076,0.061,0.044,0.042,0.039,0.039,0.034,0.034,0.032,0.032,0.031] |
JARVIS-DFT | JVASP-38162 | Hg3Pd | data_[Hg3Pd1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.3472]
_cell_length_b [4.3472]
_cell_length_c [4.3472]
_cell_angle_alpha [90.0000]
_cell_... | [0.398,0.462,0.801,0.669,0.842,0.227,0.323,0.519,0.572,0.714,0.714,0.924,0.758,0.883,-100,-100,-100,-100,-100,-100,1.0,0.498,0.4,0.337,0.116,0.046,0.042,0.025,0.019,0.013,0.013,0.011,0.009,0.006,-100,-100,-100,-100,-100,-100] |
JARVIS-DFT | JVASP-156794 | Mn2CoTc | data_[Mn8Co4Tc4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Co 1.8800 1.3500 0.7683
Tc 1.9000 1.3500 0.7417
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.8282]
_cell_length_b [5.8282]
_cell_length_c [5.8282]
_c... | [0.488,0.898,0.71,0.294,0.341,0.578,0.806,0.606,0.782,0.965,0.965,-100,-100,-100,-100,-100,-100,-100,-100,-100,1.0,0.298,0.152,0.053,0.046,0.026,0.017,0.013,0.011,0.009,0.009,-100,-100,-100,-100,-100,-100,-100,-100,-100] |
JARVIS-DFT | JVASP-97856 | BH11C4BrNF4 | data_[B2H22C8Br2N2F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name... | [0.109,0.26,0.264,0.349,0.424,0.44,0.175,0.315,0.33,0.229,0.389,0.358,0.377,0.332,0.415,0.315,0.243,0.282,0.218,0.342,1.0,0.847,0.714,0.626,0.378,0.339,0.333,0.316,0.298,0.263,0.229,0.229,0.229,0.221,0.217,0.204,0.2,0.197,0.174,0.172] |
JARVIS-DFT | JVASP-4618 | YbAsPd | data_[Yb3As3Pd3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
As 2.1800 1.1500 0.6600
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [6.9176]
_cell_length_b [6.9176]
_cell_length_c [4.1763]
_c... | [0.374,0.41,0.442,0.481,0.67,0.666,0.804,0.505,0.331,0.614,0.836,0.808,0.506,0.814,0.717,0.848,0.594,0.289,0.89,0.997,1.0,0.996,0.52,0.317,0.305,0.278,0.212,0.149,0.141,0.138,0.124,0.123,0.118,0.104,0.103,0.079,0.057,0.056,0.051,0.049] |
JARVIS-DFT | JVASP-30469 | ScSn3 | data_[Sc2Sn6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [6.3424]
_cell_length_b [6.3424]
_cell_length_c [5.7706]
_cell_angle_alpha [90.0000]
_ce... | [0.402,0.344,0.651,0.749,0.362,0.507,0.646,0.783,0.248,0.969,0.313,0.825,0.718,0.854,0.471,0.517,0.179,0.759,0.701,0.558,1.0,0.336,0.253,0.224,0.221,0.175,0.172,0.148,0.123,0.09,0.044,0.043,0.042,0.039,0.032,0.031,0.028,0.027,0.018,0.017] |
JARVIS-DFT | JVASP-100486 | Er2MgTc | data_[Er8Mg4Tc4]
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
Tc 1.9000 1.3500 0.7417
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.0236]
_cell_length_b [7.0236]
_cell_length_c [7.0236]
_c... | [0.402,0.723,0.282,0.579,0.977,0.853,0.653,0.497,0.244,0.915,0.915,0.474,0.635,0.773,0.773,0.9,-100,-100,-100,-100,1.0,0.358,0.245,0.176,0.161,0.111,0.102,0.075,0.066,0.051,0.051,0.034,0.014,0.01,0.01,0.01,-100,-100,-100,-100] |
JARVIS-DFT | JVASP-74716 | BeSnBi | data_[Be1Sn1Bi1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
Sn 1.9600 1.4500 0.8300
Bi 2.0200 1.6000 1.0350
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [4.0113]
_cell_length_b [4.0113]
_cell_length_c [5.2139]
_ce... | [0.344,0.285,0.502,0.645,0.62,0.828,0.482,0.661,0.382,0.864,0.997,0.189,0.913,0.716,0.928,0.586,0.799,0.871,0.54,0.806,1.0,0.29,0.244,0.22,0.197,0.174,0.17,0.163,0.158,0.078,0.077,0.061,0.057,0.054,0.045,0.043,0.035,0.029,0.027,0.021] |
JARVIS-DFT | JVASP-64635 | Ba4CrSb | data_[Ba16Cr4Sb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Cr 1.6600 1.4000 0.9400
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [10.0826]
_cell_length_b [10.0826]
_cell_length_c [10.0826... | [0.326,0.341,0.52,0.52,0.57,0.169,0.677,0.799,0.799,0.278,0.669,0.396,0.921,0.921,0.929,0.489,0.433,0.598,0.838,0.959,1.0,0.547,0.36,0.36,0.333,0.23,0.229,0.225,0.225,0.154,0.126,0.12,0.119,0.119,0.096,0.066,0.063,0.055,0.053,0.041] |
JARVIS-DFT | JVASP-133892 | BaPCl | data_[Ba1P1Cl1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
P 2.1900 1.0000 0.5500
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pmmm]
_cell_length_a [4.6993]
_cell_length_b [5.9029]
_cell_length_c [6.3018]
_cell... | [0.21,0.156,0.167,0.262,0.381,0.269,0.399,0.315,0.515,0.336,0.431,0.418,0.466,0.373,0.358,0.645,0.426,0.537,0.312,0.551,1.0,0.881,0.647,0.529,0.424,0.422,0.37,0.359,0.346,0.299,0.284,0.269,0.235,0.214,0.204,0.174,0.153,0.153,0.144,0.141] |
JARVIS-DFT | JVASP-146143 | Li4MnCo2O7 | data_[Li8Mn2Co4O14]
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
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 [4.9073]
_cell_length_b [5.724... | [0.21,0.5,0.499,0.501,0.413,0.412,0.413,0.732,0.733,0.731,0.724,0.725,0.722,0.115,0.659,0.659,0.661,0.548,0.547,0.546,1.0,0.264,0.263,0.263,0.13,0.126,0.123,0.07,0.07,0.07,0.069,0.069,0.068,0.057,0.048,0.047,0.045,0.04,0.04,0.039] |
JARVIS-DFT | JVASP-117873 | CNCl | data_[C1N1Cl1]
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
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [3.9127]
_cell_length_b [3.9127]
_cell_length_c [2.7264]
_cell_... | [0.365,0.516,0.292,0.645,0.473,0.968,0.926,0.956,0.72,0.601,0.822,0.835,0.765,-100,-100,-100,-100,-100,-100,-100,1.0,0.918,0.844,0.817,0.424,0.236,0.123,0.121,0.118,0.101,0.081,0.078,0.075,-100,-100,-100,-100,-100,-100,-100] |
JARVIS-DFT | JVASP-34485 | ZrCoF6 | data_[Zr4Co4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Co 1.8800 1.3500 0.7683
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.0953]
_cell_length_b [8.0953]
_cell_length_c [8.0953]
_ce... | [0.244,0.56,0.347,0.498,0.774,0.774,0.724,0.618,0.964,0.823,0.211,0.917,0.409,0.545,0.428,0.871,0.659,0.659,0.762,0.952,1.0,0.379,0.274,0.266,0.162,0.162,0.147,0.11,0.069,0.047,0.046,0.045,0.025,0.012,0.011,0.011,0.009,0.009,0.009,0.005] |
JARVIS-DFT | JVASP-146236 | Mn3Pb3N5 | data_[Mn6Pb6N10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Pb 2.3300 1.8000 1.1225
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.6580]
_cell_length_b [7.4379]
_cell_length_c [8.2914]
_cell... | [0.334,0.367,0.328,0.385,0.375,0.409,0.428,0.179,0.357,0.138,0.317,0.602,0.323,0.516,0.318,0.368,0.578,0.595,0.306,0.209,1.0,0.794,0.779,0.622,0.549,0.461,0.424,0.312,0.22,0.185,0.181,0.168,0.164,0.161,0.155,0.147,0.142,0.134,0.123,0.12] |
JARVIS-DFT | JVASP-112032 | H2C6SO3 | data_[H2C6S1O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.6712]
_cell_length_b [5.1285]
_cell... | [0.206,0.238,0.275,0.338,0.302,0.396,0.392,0.213,0.489,0.434,0.529,0.159,0.471,0.344,0.479,0.497,0.353,0.445,0.441,0.446,1.0,0.978,0.91,0.534,0.358,0.192,0.172,0.146,0.131,0.129,0.112,0.087,0.085,0.08,0.076,0.075,0.067,0.065,0.057,0.057] |
JARVIS-DFT | JVASP-156925 | SmThZn2 | data_[Sm4Th4Zn8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Th 1.3000 1.8000 1.0800
Zn 1.6500 1.3500 0.8800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.2987]
_cell_length_b [7.2987]
_cell_length_c [7.2987]
_c... | [0.386,0.692,0.271,0.555,0.931,0.815,0.626,0.477,0.874,0.874,0.234,0.988,0.456,0.609,0.859,0.74,0.74,0.974,-100,-100,1.0,0.368,0.24,0.179,0.161,0.113,0.106,0.075,0.053,0.053,0.044,0.033,0.027,0.012,0.01,0.009,0.009,0.004,-100,-100] |
JARVIS-DFT | JVASP-29083 | Te2MoWSe2 | data_[Te4Mo2W2Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
Mo 2.1600 1.4500 0.7750
W 2.3600 1.3500 0.7667
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.4441]
_cell_length_b [3.444... | [0.026,0.052,0.397,0.131,0.486,0.333,0.591,0.079,0.383,0.73,0.993,0.856,0.412,0.359,0.506,0.429,0.334,0.791,0.608,0.57,1.0,0.087,0.06,0.046,0.028,0.024,0.018,0.015,0.01,0.01,0.009,0.009,0.009,0.008,0.007,0.007,0.007,0.007,0.006,0.005] |
JARVIS-DFT | JVASP-140354 | Zn2Cr3GaSe8 | data_[Zn6Cr9Ga3Se24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Cr 1.6600 1.4000 0.9400
Ga 1.8100 1.3000 0.7600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.5144]
_cell_length_b [7.... | [0.375,0.538,0.537,0.323,0.309,0.492,0.788,0.67,0.323,0.263,0.309,0.899,0.491,0.492,0.897,0.639,0.16,0.263,0.309,0.752,1.0,0.67,0.65,0.437,0.305,0.214,0.186,0.162,0.147,0.142,0.139,0.126,0.121,0.12,0.114,0.111,0.099,0.091,0.091,0.06] |
JARVIS-DFT | JVASP-30458 | C | data_[C8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [Fmmm]
_cell_length_a [2.4657]
_cell_length_b [4.2681]
_cell_length_c [6.7477]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_ga... | [0.294,0.495,0.878,0.604,0.664,0.471,0.562,0.928,0.86,0.945,0.962,0.792,-100,-100,-100,-100,-100,-100,-100,-100,1.0,0.153,0.072,0.068,0.047,0.047,0.046,0.031,0.019,0.015,0.014,0.012,-100,-100,-100,-100,-100,-100,-100,-100] |
JARVIS-DFT | JVASP-72531 | ZrBeTe | data_[Zr1Be1Te1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Be 1.5700 1.0500 0.5900
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.6406]
_cell_length_b [3.6406]
_cell_length_c [5.3787]
_ce... | [0.366,0.492,0.315,0.557,0.681,0.37,0.684,0.922,0.659,0.183,0.857,0.825,0.767,0.903,0.566,0.651,0.59,0.896,0.777,-100,1.0,0.244,0.241,0.217,0.162,0.158,0.157,0.136,0.124,0.089,0.07,0.066,0.063,0.049,0.035,0.031,0.027,0.024,0.007,-100] |
JARVIS-DFT | JVASP-149157 | ThCo5 | data_[Th1Co5]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Co 1.8800 1.3500 0.7683
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [4.9275]
_cell_length_b [4.9275]
_cell_length_c [3.9992]
_cell_angle_alpha [90.0000]
_cell... | [0.479,0.34,0.405,0.471,0.504,0.78,0.709,0.689,0.662,0.231,0.914,0.861,0.247,0.951,0.926,0.729,0.829,0.56,0.635,0.842,1.0,0.75,0.39,0.38,0.243,0.227,0.222,0.211,0.189,0.171,0.147,0.141,0.139,0.09,0.073,0.07,0.062,0.042,0.031,0.03] |
JARVIS-DFT | JVASP-41433 | TmThTc2 | data_[Tm4Th4Tc8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Th 1.3000 1.8000 1.0800
Tc 1.9000 1.3500 0.7417
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.9199]
_cell_length_b [6.9199]
_cell_length_c [6.9199]
_c... | [0.408,0.735,0.588,0.995,0.286,0.868,0.664,0.504,0.932,0.932,0.247,0.482,0.646,0.916,0.786,0.786,-100,-100,-100,-100,1.0,0.36,0.176,0.166,0.123,0.112,0.055,0.039,0.028,0.028,0.019,0.011,0.005,0.004,0.004,0.004,-100,-100,-100,-100] |
JARVIS-DFT | JVASP-54828 | LiCaGaN2 | data_[Li4Ca4Ga4N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ca 1.0000 1.8000 1.1400
Ga 1.8100 1.3000 0.7600
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.7945]
_cell_length_b [6.9... | [0.375,0.483,0.219,0.279,0.595,0.222,0.379,0.372,0.486,0.587,0.406,0.366,0.499,0.375,0.523,0.467,0.715,0.378,0.788,0.63,1.0,0.703,0.627,0.562,0.561,0.51,0.505,0.412,0.349,0.275,0.254,0.242,0.238,0.232,0.22,0.157,0.144,0.136,0.134,0.13] |
JARVIS-DFT | JVASP-34368 | Ca2Ru2O7 | data_[Ca16Ru16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ru 2.2000 1.3000 0.6610
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [10.2293]
_cell_length_b [10.2293]
_cell_length_c [10.2293... | [0.336,0.561,0.667,0.167,0.39,0.322,0.913,0.942,0.699,0.512,0.512,0.824,0.786,0.786,0.588,0.724,0.724,0.658,0.964,0.964,1.0,0.475,0.395,0.348,0.241,0.236,0.155,0.128,0.094,0.075,0.075,0.065,0.059,0.059,0.054,0.047,0.047,0.039,0.016,0.016] |
JARVIS-DFT | JVASP-50661 | Li2Ag3F6 | data_[Li2Ag3F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ag 1.9300 1.6000 1.0867
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [3.1975]
_cell_length_b [4.7498]
_cell_length_c [9.3488]
_cell_... | [0.332,0.415,0.318,0.219,0.422,0.441,0.216,0.211,0.356,0.108,0.511,0.428,0.556,0.523,0.371,0.404,0.542,0.382,0.659,0.531,1.0,0.987,0.863,0.851,0.828,0.767,0.727,0.622,0.549,0.491,0.463,0.452,0.348,0.347,0.312,0.264,0.207,0.202,0.199,0.195] |
JARVIS-DFT | JVASP-54719 | H4N2O3 | data_[H8N4O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [6.1593]
_cell_length_b [5.7654]
_cell_length_c [4.5079]
_cell_angle... | [0.235,0.315,0.412,0.446,0.478,0.345,0.407,0.497,0.379,0.323,0.219,0.331,0.688,0.573,0.523,0.651,0.538,0.742,0.77,0.557,1.0,0.694,0.636,0.575,0.407,0.37,0.268,0.212,0.199,0.196,0.18,0.152,0.135,0.093,0.089,0.08,0.078,0.057,0.056,0.053] |
JARVIS-DFT | JVASP-126109 | ArCe3 | data_[Ar1Ce3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Ar 3.24 0.7100 0.0000
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.8041]
_cell_length_b [4.8041]
_cell_length_c [4.8041]
_cell_angle_alpha [90.0000]
_cell_an... | [0.359,0.416,0.715,0.6,0.986,0.205,0.291,0.75,0.467,0.514,0.887,0.64,0.64,0.82,0.678,0.921,0.921,0.786,0.954,0.954,1.0,0.499,0.399,0.341,0.171,0.136,0.12,0.115,0.073,0.056,0.054,0.038,0.038,0.029,0.026,0.022,0.022,0.017,0.015,0.015] |
JARVIS-DFT | JVASP-141026 | LiFeO3 | data_[Li4Fe4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnna]
_cell_length_a [4.8008]
_cell_length_b [4.7608]
_cell_length_c [7.9621]
_cel... | [0.242,0.387,0.24,0.614,0.603,0.486,0.482,0.761,0.737,0.732,0.431,0.468,0.682,0.804,0.824,0.248,0.416,0.488,0.594,0.789,1.0,0.536,0.308,0.272,0.162,0.162,0.149,0.105,0.104,0.102,0.089,0.077,0.075,0.061,0.06,0.057,0.054,0.054,0.049,0.038] |
JARVIS-DFT | JVASP-123385 | ZrCr | data_[Zr1Cr1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Cr 1.6600 1.4000 0.9400
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [3.2130]
_cell_length_b [3.2130]
_cell_length_c [3.9313]
_cell_angle_alpha [90.0000]
_cell_... | [0.441,0.357,0.637,0.851,0.8,0.513,0.638,0.901,0.251,0.95,0.748,0.694,0.801,-100,-100,-100,-100,-100,-100,-100,1.0,0.358,0.208,0.168,0.156,0.137,0.13,0.111,0.067,0.041,0.039,0.028,0.003,-100,-100,-100,-100,-100,-100,-100] |
JARVIS-DFT | JVASP-35414 | ZnPd5Se | data_[Zn1Pd5Se1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Pd 2.2000 1.4000 0.8462
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.9813]
_cell_length_b [3.9813]
_cell_length_c [7.1031]
_... | [0.455,0.506,0.9,0.791,0.738,0.572,0.985,0.381,0.999,0.248,0.353,0.279,0.376,0.422,0.675,0.832,0.586,0.644,0.138,0.88,1.0,0.38,0.261,0.166,0.12,0.112,0.095,0.085,0.075,0.074,0.066,0.052,0.05,0.045,0.044,0.044,0.027,0.021,0.021,0.02] |
JARVIS-DFT | JVASP-86895 | SmZnSn | data_[Sm4Zn4Sn4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Zn 1.6500 1.3500 0.8800
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.5377]
_cell_length_b [4.5377]
_cell_length_c [16.2511... | [0.352,0.441,0.574,0.746,0.681,0.312,0.504,0.801,0.496,0.951,0.988,0.845,0.251,0.753,0.687,0.562,0.823,0.548,0.906,0.724,1.0,0.598,0.254,0.232,0.168,0.165,0.143,0.104,0.071,0.067,0.064,0.064,0.062,0.059,0.057,0.055,0.043,0.036,0.036,0.033] |
JARVIS-DFT | JVASP-35094 | Tc2N | data_[Tc4N2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tc 1.9000 1.3500 0.7417
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [2.8393]
_cell_length_b [2.8393]
_cell_length_c [9.7437]
_cell_angle_alpha [90.0000]
_cell... | [0.515,0.419,0.406,0.41,0.731,0.865,0.878,0.588,0.936,0.871,0.63,0.202,0.771,0.863,0.992,0.674,0.999,0.873,0.457,0.765,1.0,0.618,0.409,0.329,0.272,0.221,0.197,0.175,0.165,0.074,0.058,0.057,0.046,0.041,0.04,0.039,0.025,0.023,0.012,0.012] |
JARVIS-DFT | JVASP-92583 | Fe(NCl)2 | data_[Fe2N4Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [6.6137]
_cell_length_b [7.0238]
_cell_length_c [3.4176]
_cell... | [0.205,0.421,0.282,0.512,0.357,0.735,0.566,0.579,0.596,0.618,0.454,0.669,0.546,0.636,0.867,0.689,0.885,0.899,0.712,0.961,1.0,0.851,0.57,0.408,0.346,0.258,0.154,0.148,0.134,0.115,0.104,0.089,0.084,0.081,0.078,0.078,0.071,0.069,0.065,0.062] |
JARVIS-DFT | JVASP-25896 | BaNd2PtO5 | data_[Ba2Nd4Pt2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Nd 1.1400 1.8500 1.2765
Pt 2.2800 1.3500 0.8050
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [6.8073]
_cell_length_b [6.... | [0.336,0.332,0.367,0.415,0.471,0.54,0.592,0.497,0.624,0.205,0.77,0.326,0.676,0.449,0.291,0.644,0.612,0.446,0.7,0.716,1.0,0.363,0.313,0.243,0.238,0.224,0.207,0.136,0.133,0.131,0.125,0.121,0.101,0.093,0.085,0.082,0.075,0.072,0.072,0.067] |
JARVIS-DFT | JVASP-55193 | CaIn2 | data_[Ca2In4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
In 1.7800 1.5500 0.9400
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [5.3927]
_cell_length_b [5.3927]
_cell_length_c [7.9631]
_cell_angle_alpha [90.0000]
_ce... | [0.369,0.449,0.434,0.248,0.245,0.211,0.703,0.58,0.66,0.714,0.684,0.904,0.922,0.775,0.825,0.797,0.447,0.591,0.328,0.428,1.0,0.671,0.572,0.541,0.424,0.278,0.264,0.241,0.177,0.16,0.153,0.137,0.123,0.107,0.103,0.096,0.088,0.076,0.062,0.049] |
JARVIS-DFT | JVASP-146469 | KAlCo3Si3(HO6)2 | data_[K1Al1Co3Si3H2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Al 1.6100 1.2500 0.6750
Co 1.8800 1.3500 0.7683
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_... | [0.096,0.29,0.383,0.383,0.383,0.412,0.411,0.412,0.461,0.461,0.461,0.192,0.674,0.675,0.675,0.389,0.503,0.503,0.503,0.604,1.0,0.214,0.133,0.132,0.131,0.074,0.073,0.073,0.071,0.071,0.071,0.056,0.051,0.051,0.051,0.045,0.043,0.043,0.042,0.042] |
JARVIS-DFT | JVASP-119 | Rb2Te | data_[Rb8Te4]
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
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.4843]
_cell_length_b [8.4843]
_cell_length_c [8.4843]
_cell_angle_alpha [90.0000]
_cell_... | [0.331,0.201,0.587,0.39,0.952,0.474,0.779,0.687,0.519,0.626,0.626,0.723,0.984,0.984,0.867,0.899,0.899,0.233,0.813,0.533,1.0,0.393,0.389,0.223,0.197,0.184,0.166,0.121,0.099,0.075,0.075,0.073,0.048,0.048,0.041,0.039,0.039,0.034,0.026,0.014] |
JARVIS-DFT | JVASP-139191 | IO2 | data_[I1O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmmm]
_cell_length_a [3.0476]
_cell_length_b [3.4696]
_cell_length_c [4.8743]
_cell_angle_alpha [90.0000]
_cell_angle... | [0.352,0.326,0.202,0.485,0.285,0.41,0.531,0.437,0.386,0.611,0.719,0.505,0.625,0.78,0.791,0.702,0.973,0.983,0.821,0.814,1.0,0.818,0.808,0.797,0.555,0.428,0.39,0.361,0.34,0.276,0.264,0.24,0.206,0.185,0.178,0.127,0.116,0.114,0.104,0.1] |
JARVIS-DFT | JVASP-30044 | YbBr3 | data_[Yb6Br18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [7.2486]
_cell_length_b [7.2486]
_cell_length_c [15.7739]
_cell_angle_alpha [90.0000]
_cell_... | [0.333,0.48,0.341,0.201,0.472,0.187,0.353,0.533,0.594,0.441,0.169,0.733,0.45,0.675,0.519,0.65,0.79,0.426,0.538,0.805,1.0,0.4,0.37,0.264,0.227,0.21,0.203,0.162,0.151,0.136,0.136,0.108,0.102,0.096,0.096,0.093,0.092,0.086,0.078,0.074] |
JARVIS-DFT | JVASP-16839 | Se | data_[Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [6.3317]
_cell_length_b [6.3317]
_cell_length_c [6.3317]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle... | [0.271,0.448,0.529,0.814,0.712,0.872,0.872,0.648,0.967,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,1.0,0.773,0.473,0.26,0.192,0.144,0.144,0.128,0.085,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100] |
JARVIS-DFT | JVASP-141383 | AsPb2S3I | data_[As4Pb8S12I4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
Pb 2.3300 1.8000 1.1225
S 2.5800 1.0000 0.8800
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.8279]
_cell_length_b [6.777... | [0.302,0.292,0.367,0.221,0.203,0.522,0.381,0.358,0.368,0.357,0.462,0.397,0.421,0.382,0.601,0.352,0.726,0.605,0.264,0.565,1.0,0.636,0.355,0.265,0.246,0.235,0.227,0.221,0.219,0.209,0.189,0.161,0.16,0.145,0.132,0.125,0.124,0.12,0.115,0.106] |
JARVIS-DFT | JVASP-28981 | Te2MoWSe2 | data_[Te4Mo2W2Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
Mo 2.1600 1.4500 0.7750
W 2.3600 1.3500 0.7667
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.4441]
_cell_length_b [3.444... | [0.027,0.399,0.054,0.134,0.491,0.333,0.591,0.415,0.732,0.995,0.512,0.865,0.334,0.08,0.384,0.161,0.36,0.795,0.608,0.592,1.0,0.064,0.059,0.044,0.026,0.025,0.019,0.011,0.011,0.01,0.01,0.009,0.009,0.009,0.008,0.007,0.007,0.006,0.006,0.005] |
JARVIS-DFT | JVASP-120516 | Na4Ca2SiP4 | data_[Na16Ca8Si4P16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ca 1.0000 1.8000 1.1400
Si 1.9000 1.1000 0.5400
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [9.1301]
_cell_length_b [15.73... | [0.125,0.44,0.376,0.383,0.388,0.439,0.41,0.362,0.401,0.358,0.365,0.186,0.125,0.36,0.407,0.315,0.367,0.367,0.447,0.44,1.0,0.829,0.608,0.575,0.551,0.394,0.264,0.218,0.209,0.206,0.204,0.194,0.189,0.189,0.183,0.167,0.167,0.155,0.138,0.099] |
JARVIS-DFT | JVASP-98253 | BeF2 | data_[Be36F72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [13.0577]
_cell_length_b [13.0577]
_cell_length_c [14.4787]
_cell_angle_alpha [90.0000]
_cel... | [0.11,0.151,0.241,0.204,0.358,0.187,0.287,0.465,0.448,0.495,0.161,0.304,0.456,0.508,0.461,0.498,0.36,0.354,0.443,0.472,1.0,0.197,0.169,0.086,0.071,0.07,0.067,0.048,0.039,0.039,0.037,0.035,0.035,0.033,0.026,0.024,0.024,0.023,0.022,0.022] |
JARVIS-DFT | JVASP-67034 | MnBe2Cu | data_[Mn1Be2Cu1]
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
Cu 1.9000 1.3500 0.8200
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [2.5616]
_cell_length_b [2.5616]
_cell_length_c [5.9996]
_ce... | [0.424,0.164,0.518,0.56,0.504,0.779,0.961,0.587,0.822,0.331,0.812,0.93,0.663,0.687,0.844,0.908,0.389,0.651,0.888,0.94,1.0,0.929,0.919,0.42,0.222,0.214,0.155,0.143,0.122,0.116,0.094,0.087,0.059,0.054,0.042,0.021,0.012,0.009,0.005,0.002] |
JARVIS-DFT | JVASP-81470 | Ba2LiMg | data_[Ba4Li2Mg2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Li 0.9800 1.4500 0.9000
Mg 1.3100 1.5000 0.8600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.0076]
_cell_length_b [4.0076]
_cell_length_c [19.6597]
... | [0.29,0.351,0.468,0.589,0.252,0.302,0.1,0.527,0.201,0.596,0.435,0.503,0.751,0.407,0.905,0.682,0.993,0.732,0.569,0.802,1.0,0.333,0.277,0.277,0.261,0.228,0.201,0.166,0.147,0.136,0.134,0.121,0.115,0.102,0.082,0.072,0.066,0.059,0.058,0.055] |
JARVIS-DFT | JVASP-134246 | SrBrF2 | data_[Sr1Br1F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Br 2.9600 1.1500 0.8825
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [4.0458]
_cell_length_b [4.0458]
_cell_length_c [4.7160]
_cell... | [0.347,0.494,0.323,0.722,0.498,0.603,0.209,0.408,0.823,0.725,0.915,0.756,0.544,0.998,0.853,0.811,0.859,0.557,0.653,0.954,1.0,0.657,0.613,0.397,0.351,0.224,0.218,0.166,0.146,0.107,0.1,0.084,0.075,0.063,0.061,0.05,0.044,0.041,0.032,0.031] |
JARVIS-DFT | JVASP-98560 | La5C2I9 | data_[La10C4I18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.0787]
_cell_length_b [10.1482]
_cell_length_c [14.4529]
_cel... | [0.317,0.346,0.299,0.351,0.309,0.326,0.34,0.376,0.302,0.124,0.328,0.307,0.317,0.295,0.334,0.375,0.29,0.375,0.326,0.349,1.0,0.802,0.657,0.615,0.597,0.527,0.511,0.483,0.47,0.468,0.466,0.452,0.447,0.429,0.428,0.427,0.419,0.418,0.4,0.396] |
JARVIS-DFT | JVASP-67731 | ScBeTc2 | data_[Sc4Be4Tc8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Be 1.5700 1.0500 0.5900
Tc 1.9000 1.3500 0.7417
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.1259]
_cell_length_b [6.1259]
_cell_length_c [6.1259]
_c... | [0.463,0.28,0.846,0.548,0.672,0.739,0.907,0.907,0.324,0.761,0.574,-100,-100,-100,-100,-100,-100,-100,-100,-100,1.0,0.493,0.317,0.238,0.16,0.095,0.071,0.071,0.032,0.009,0.008,-100,-100,-100,-100,-100,-100,-100,-100,-100] |
JARVIS-DFT | JVASP-42829 | Li3(CoO2)4 | data_[Li9Co12O24]
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 [R-3m]
_cell_length_a [5.6592]
_cell_length_b [5.6592]
_cell_length_c [14.0188]
_c... | [0.211,0.502,0.414,0.734,0.728,0.662,0.771,0.433,0.549,0.929,0.955,0.428,0.879,0.87,0.874,0.918,0.964,0.882,0.659,0.213,1.0,0.608,0.369,0.168,0.155,0.142,0.135,0.12,0.111,0.076,0.052,0.049,0.042,0.036,0.026,0.021,0.021,0.019,0.015,0.002] |
JARVIS-DFT | JVASP-17830 | PuAs | data_[Pu1As1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pu 1.2800 1.7500 0.9675
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.5331]
_cell_length_b [3.5331]
_cell_length_c [3.5331]
_cell_angle_alpha [90.0000]
_cell_... | [0.399,0.718,0.28,0.575,0.97,0.649,0.847,0.493,0.909,0.909,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,1.0,0.373,0.304,0.18,0.171,0.133,0.117,0.096,0.067,0.067,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100] |
JARVIS-DFT | JVASP-143285 | Li4MnCrO6 | data_[Li16Mn4Cr4O24]
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
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [4.9456]
_cell_length_b [8.5... | [0.209,0.498,0.495,0.241,0.269,0.411,0.231,0.718,0.727,0.313,0.41,0.657,0.721,0.729,0.365,0.92,0.543,0.653,0.763,0.766,1.0,0.693,0.35,0.332,0.24,0.229,0.183,0.179,0.178,0.159,0.115,0.091,0.09,0.088,0.082,0.078,0.064,0.047,0.042,0.041] |
JARVIS-DFT | JVASP-153998 | AgSbTe2 | data_[Ag16Sb16Te32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Sb 2.0500 1.4500 0.8300
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [12.3571]
_cell_length_b [12.3571]
_cell_length_c [12.35... | [0.321,0.459,0.754,0.569,0.837,0.665,0.998,0.636,0.636,0.893,0.893,0.42,0.42,0.351,0.682,0.588,0.588,0.77,0.77,0.853,1.0,0.747,0.328,0.262,0.24,0.121,0.079,0.006,0.006,0.006,0.006,0.006,0.006,0.005,0.004,0.004,0.004,0.002,0.002,0.002] |
JARVIS-DFT | JVASP-66284 | BaYMg | data_[Ba4Y4Mg4]
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
Mg 1.3100 1.5000 0.8600
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [7.8277]
_cell_length_b [7.8277]
_cell_length_c [7.8277]
_cel... | [0.359,0.218,0.424,0.641,0.565,0.516,0.856,0.684,0.684,0.792,0.752,0.993,0.993,0.894,0.956,0.252,0.581,0.805,0.805,0.443,1.0,0.811,0.443,0.37,0.191,0.179,0.157,0.144,0.144,0.14,0.114,0.081,0.081,0.051,0.04,0.003,0.002,0.002,0.002,0.001] |
JARVIS-DFT | JVASP-139413 | MgNbO | data_[Mg1Nb1O1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [2.9096]
_cell_length_b [2.9468]
_cell_length_c [5.9022]
_cell... | [0.167,0.337,0.382,0.516,0.337,0.482,0.341,0.727,0.378,0.627,0.486,0.821,0.601,0.485,0.625,0.513,0.997,0.894,0.805,0.701,1.0,0.891,0.869,0.732,0.541,0.4,0.338,0.31,0.273,0.25,0.242,0.178,0.172,0.162,0.137,0.129,0.128,0.128,0.125,0.097] |
JARVIS-DFT | JVASP-157198 | NbCr2W | data_[Nb4Cr8W4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Cr 1.6600 1.4000 0.9400
W 2.3600 1.3500 0.7667
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.1192]
_cell_length_b [6.1192]
_cell_length_c [6.1192]
_cel... | [0.464,0.847,0.324,0.672,0.28,0.762,0.575,0.549,0.74,0.909,0.909,-100,-100,-100,-100,-100,-100,-100,-100,-100,1.0,0.321,0.251,0.161,0.12,0.101,0.074,0.065,0.028,0.022,0.022,-100,-100,-100,-100,-100,-100,-100,-100,-100] |
JARVIS-DFT | JVASP-147364 | Ba3NbN3 | data_[Ba6Nb2N6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Nb 1.6000 1.4500 0.8200
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [8.3111]
_cell_length_b [8.3111]
_cell_length_c [5.8218]
_ce... | [0.324,0.293,0.341,0.366,0.507,0.275,0.596,0.62,0.505,0.535,0.443,0.645,0.744,0.578,0.679,0.603,0.484,0.933,0.82,0.417,1.0,0.498,0.423,0.358,0.275,0.261,0.183,0.179,0.167,0.162,0.144,0.125,0.088,0.079,0.076,0.07,0.068,0.067,0.064,0.063] |
JARVIS-DFT | JVASP-106544 | LaZn2Ag | data_[La4Zn8Ag4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Zn 1.6500 1.3500 0.8800
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.9629]
_cell_length_b [6.9629]
_cell_length_c [6.9629]
_c... | [0.406,0.73,0.584,0.988,0.862,0.284,0.66,0.501,0.925,0.925,0.246,0.479,0.641,0.909,0.78,0.78,-100,-100,-100,-100,1.0,0.338,0.17,0.15,0.103,0.093,0.036,0.027,0.018,0.018,0.009,0.005,0.003,0.002,0.002,0.002,-100,-100,-100,-100] |
JARVIS-DFT | JVASP-80965 | MnHgPd2 | data_[Mn2Hg2Pd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Hg 2.0000 1.5000 1.2450
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.9890]
_cell_length_b [3.0687]
_cell_length_c [4.9742]
_ce... | [0.416,0.485,0.422,0.46,0.525,0.71,0.343,0.204,0.763,0.342,0.266,0.817,0.67,0.842,0.853,0.889,0.902,0.903,0.74,0.523,1.0,0.654,0.485,0.373,0.248,0.202,0.184,0.18,0.156,0.139,0.137,0.137,0.124,0.123,0.122,0.105,0.102,0.095,0.091,0.077] |
JARVIS-DFT | JVASP-65279 | ZrBeIn | data_[Zr2Be2In2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Be 1.5700 1.0500 0.5900
In 1.7800 1.5500 0.9400
]
_symmetry_space_group_name_H-M [I4mm]
_cell_length_a [3.1092]
_cell_length_b [3.1092]
_cell_length_c [11.1852]
_c... | [0.419,0.331,0.456,0.356,0.806,0.589,0.73,0.176,0.661,0.755,0.73,0.768,0.543,0.894,0.492,0.99,0.907,0.931,0.968,0.688,1.0,0.688,0.448,0.289,0.276,0.269,0.184,0.154,0.145,0.123,0.118,0.118,0.074,0.066,0.049,0.048,0.027,0.023,0.021,0.017] |
JARVIS-DFT | JVASP-125233 | PmBr3 | data_[Pm2Br6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pm 1.1300 1.8500 1.1100
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.1570]
_cell_length_b [5.3582]
_cell_length_c [5.8707]
_cell_angle_alpha [90.0000]
_cell_a... | [0.397,0.414,0.169,0.372,0.221,0.442,0.243,0.588,0.271,0.681,0.692,0.434,0.311,0.705,0.286,0.58,0.764,0.448,0.41,0.419,1.0,0.876,0.624,0.609,0.521,0.372,0.352,0.321,0.288,0.204,0.191,0.18,0.175,0.171,0.16,0.155,0.147,0.143,0.14,0.127] |
JARVIS-DFT | JVASP-35722 | MnFe2Ge | data_[Mn4Fe8Ge4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Fe 1.8300 1.4000 0.8525
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.6884]
_cell_length_b [5.6884]
_cell_length_c [5.6884]
_c... | [0.501,0.924,0.729,0.302,0.594,0.805,0.349,0.995,0.995,0.829,0.622,-100,-100,-100,-100,-100,-100,-100,-100,-100,1.0,0.297,0.15,0.015,0.009,0.004,0.004,0.004,0.004,0.002,0.001,-100,-100,-100,-100,-100,-100,-100,-100,-100] |
JARVIS-DFT | JVASP-138811 | MgFeF3 | data_[Mg1Fe1F3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Fe 1.8300 1.4000 0.8525
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.9146]
_cell_length_b [3.9146]
_cell_length_c [3.9146]
_cel... | [0.359,0.515,0.443,0.752,0.641,0.906,0.856,0.956,0.252,0.581,0.805,0.805,-100,-100,-100,-100,-100,-100,-100,-100,1.0,0.819,0.726,0.438,0.372,0.17,0.155,0.135,0.048,0.024,0.013,0.013,-100,-100,-100,-100,-100,-100,-100,-100] |
JARVIS-DFT | JVASP-100222 | PmNdRu2 | data_[Pm4Nd4Ru8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pm 1.1300 1.8500 1.1100
Nd 1.1400 1.8500 1.2765
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.9893]
_cell_length_b [6.9893]
_cell_length_c [6.9893]
_c... | [0.404,0.727,0.582,0.983,0.858,0.283,0.657,0.499,0.921,0.921,0.245,0.477,0.639,0.905,0.777,0.777,-100,-100,-100,-100,1.0,0.354,0.174,0.16,0.109,0.035,0.015,0.011,0.008,0.008,0.0,0.0,0.0,0.0,0.0,0.0,-100,-100,-100,-100] |
JARVIS-DFT | JVASP-79272 | Mg3In | data_[Mg3In1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
In 1.7800 1.5500 0.9400
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.4782]
_cell_length_b [4.4782]
_cell_length_c [4.4782]
_cell_angle_alpha [90.0000]
_cell_... | [0.386,0.22,0.313,0.448,0.774,0.648,0.503,0.554,0.691,0.691,0.891,0.814,0.733,0.853,0.967,-100,-100,-100,-100,-100,1.0,0.664,0.569,0.492,0.365,0.319,0.309,0.23,0.145,0.145,0.113,0.105,0.097,0.063,0.05,-100,-100,-100,-100,-100] |
JARVIS-DFT | JVASP-112912 | Li4Co3O7 | data_[Li16Co12O28]
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 [C2/m]
_cell_length_a [4.9019]
_cell_length_b [19.8415]
_cell_length_c [4.9254]
_... | [0.212,0.502,0.503,0.413,0.733,0.73,0.414,0.099,0.664,0.55,0.432,0.732,0.73,0.928,0.219,0.665,0.771,0.77,0.771,0.431,1.0,0.517,0.258,0.256,0.14,0.133,0.129,0.11,0.095,0.079,0.075,0.07,0.067,0.063,0.053,0.047,0.046,0.046,0.045,0.043] |
JARVIS-DFT | JVASP-121599 | NaYbTiNbO6F | data_[Na4Yb4Ti4Nb4O24F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Yb 1.1000 1.7500 1.0840
Ti 1.5400 1.4000 0.8517
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_grou... | [0.328,0.338,0.555,0.191,0.386,0.433,0.651,0.265,0.668,0.277,0.167,0.386,0.542,0.567,0.48,0.657,0.663,0.419,0.91,0.895,1.0,0.942,0.635,0.627,0.338,0.304,0.284,0.267,0.255,0.241,0.177,0.169,0.163,0.157,0.153,0.139,0.13,0.12,0.107,0.105] |
JARVIS-DFT | JVASP-154743 | NaTi(SiO3)2 | 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 [9.8539]
_cell_length_b [8.76... | [0.334,0.334,0.397,0.393,0.153,0.394,0.726,0.225,0.474,0.629,0.451,0.628,0.224,0.687,0.475,0.341,0.496,0.745,0.591,0.779,1.0,0.493,0.432,0.419,0.251,0.233,0.208,0.195,0.186,0.184,0.174,0.162,0.12,0.114,0.109,0.108,0.101,0.099,0.099,0.091] |
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