Dataset Viewer
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]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [119]
_chemical_formula_structural [Be2CuP]
_chemical_formula_sum '[Be4 Cu2 P2]'
_cell_volume [86.4827]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Be Be0 2 0.0000 0.0000 0.0000 1
Be Be1 2 0.0000 0.5000 0.7500 1
Cu Cu2 2 0.0000 0.0000 0.5000 1
P P3 2 0.0000 0.5000 0.2500 1
]
|
[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_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [ErIr2]
_chemical_formula_sum '[Er8 Ir16]'
_cell_volume [429.5056]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Er Er0 8 0.0000 0.0000 0.5000 1
Ir Ir1 16 0.1250 0.1250 0.1250 1
]
|
[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]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [ZrInNi4]
_chemical_formula_sum '[Zr4 In4 Ni16]'
_cell_volume [332.4849]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 4 0.0000 0.0000 0.0000 1
In In1 4 0.2500 0.2500 0.7500 1
Ni Ni2 16 0.1249 0.1249 0.3751 1
]
|
[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 [11.9207]
_cell_length_c [11.9207]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Rb2TlAgI6]
_chemical_formula_sum '[Rb8 Tl4 Ag4 I24]'
_cell_volume [1693.9766]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.2500 0.2500 0.2500 1
Tl Tl1 4 0.0000 0.0000 0.0000 1
Ag Ag2 4 0.0000 0.0000 0.5000 1
I I3 24 0.0000 0.0000 0.2569 1
]
|
[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 [9.0297]
_cell_length_c [9.0297]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Na2YAgF6]
_chemical_formula_sum '[Na8 Y4 Ag4 F24]'
_cell_volume [736.2437]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.2500 0.2500 0.2500 1
Y Y1 4 0.0000 0.0000 0.0000 1
Ag Ag2 4 0.0000 0.0000 0.5000 1
F F3 24 0.0000 0.0000 0.2379 1
]
|
[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 [10.1388]
_cell_length_b [5.8831]
_cell_length_c [9.7671]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0247]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li4Ti3Fe3(SnO8)2]
_chemical_formula_sum '[Li8 Ti6 Fe6 Sn4 O32]'
_cell_volume [582.5780]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0035 0.0000 0.4981 1
Li Li1 2 0.0042 0.0000 0.9880 1
Li Li2 2 0.1671 0.5000 0.4013 1
Li Li3 2 0.3326 0.0000 0.8920 1
Ti Ti4 4 0.4128 0.2468 0.2160 1
Ti Ti5 2 0.3267 0.5000 0.7149 1
Fe Fe6 4 0.0877 0.2591 0.7123 1
Fe Fe7 2 0.1697 0.0000 0.2156 1
Sn Sn8 2 0.1595 0.5000 0.9869 1
Sn Sn9 2 0.3327 0.0000 0.4978 1
O O10 4 0.0749 0.2424 0.0990 1
O O11 4 0.2414 0.2726 0.8371 1
O O12 4 0.2624 0.2295 0.3442 1
O O13 4 0.4226 0.2608 0.6028 1
O O14 2 0.0049 0.0000 0.8036 1
O O15 2 0.0164 0.5000 0.8272 1
O O16 2 0.1575 0.0000 0.6057 1
O O17 2 0.1670 0.5000 0.6027 1
O O18 2 0.3349 0.5000 0.1014 1
O O19 2 0.3422 0.0000 0.1025 1
O O20 2 0.4849 0.0000 0.3342 1
O O21 2 0.4925 0.5000 0.3131 1
]
|
[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_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Yb]
_chemical_formula_sum '[Yb4]'
_cell_volume [150.3445]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Yb Yb0 4 0.0000 0.0000 0.0000 1
]
|
[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]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.7049]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na2ZnS2]
_chemical_formula_sum '[Na8 Zn4 S8]'
_cell_volume [425.3263]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0529 0.2357 0.0122 1
Na Na1 4 0.3218 0.6750 0.9534 1
Zn Zn2 4 0.3704 0.0965 0.8442 1
S S3 4 0.1437 0.5445 0.2463 1
S S4 4 0.4084 0.1067 0.1974 1
]
|
[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_a [8.5166]
_cell_length_b [5.4697]
_cell_length_c [10.7738]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.3943]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [NbPb2Se2ClO8]
_chemical_formula_sum '[Nb2 Pb4 Se4 Cl2 O16]'
_cell_volume [467.2949]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 2 0.1601 0.9794 0.5653 1
Pb Pb1 2 0.1973 0.9843 0.9796 1
Pb Pb2 2 0.3145 0.4471 0.2990 1
Se Se3 2 0.0108 0.9949 0.2258 1
Se Se4 2 0.3806 0.4819 0.7020 1
Cl Cl5 2 0.3664 0.5052 0.0412 1
O O6 2 0.0368 0.2944 0.5456 1
O O7 2 0.0584 0.2142 0.1253 1
O O8 2 0.0776 0.7343 0.1681 1
O O9 2 0.1733 0.9029 0.7331 1
O O10 2 0.1813 0.0661 0.3711 1
O O11 2 0.3248 0.6887 0.5639 1
O O12 2 0.3832 0.2028 0.6196 1
O O13 2 0.4102 0.0392 0.2307 1
]
|
[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 [8.0610]
_cell_length_c [8.0610]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [BaSr(MoO3)2]
_chemical_formula_sum '[Ba4 Sr4 Mo8 O24]'
_cell_volume [523.7969]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.0000 0.5000 1
Sr Sr1 4 0.0000 0.0000 0.0000 1
Mo Mo2 8 0.2500 0.2500 0.2500 1
O O3 24 0.0000 0.2500 0.2500 1
]
|
[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]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [BaTi4O7]
_chemical_formula_sum '[Ba2 Ti8 O14]'
_cell_volume [382.2261]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.3333 0.6667 0.5341 1
Ti Ti1 6 0.1868 0.3736 0.1935 1
Ti Ti2 2 0.0000 0.0000 0.4416 1
O O3 6 0.0206 0.5103 0.7292 1
O O4 6 0.1485 0.2969 0.0183 1
O O5 2 0.0000 0.0000 0.2553 1
]
|
[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_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [76]
_chemical_formula_structural [VOF3]
_chemical_formula_sum '[V4 O4 F12]'
_cell_volume [254.3632]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 4 0.0005 0.2876 0.0222 1
O O1 4 0.0323 0.7569 0.7315 1
F F2 4 0.0150 0.2174 0.7654 1
F F3 4 0.2302 0.4882 0.0097 1
F F4 4 0.2320 0.5256 0.4735 1
]
|
[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_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [WN]
_chemical_formula_sum '[W4 N4]'
_cell_volume [102.2836]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
W W0 4 0.0000 0.0000 0.0000 1
N N1 4 0.2500 0.2500 0.2500 1
]
|
[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_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [47]
_chemical_formula_structural [Ba2F]
_chemical_formula_sum '[Ba2 F1]'
_cell_volume [119.8989]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.5000 0.0000 0.2455 1
F F1 1 0.0000 0.0000 0.0000 1
]
|
[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]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [BaSiO3]
_chemical_formula_sum '[Ba6 Si6 O18]'
_cell_volume [347.8590]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.3333 0.6667 0.5958 1
Ba Ba1 2 0.0000 0.0000 0.2500 1
Si Si2 4 0.3333 0.6667 0.1555 1
Si Si3 2 0.0000 0.0000 0.0000 1
O O4 12 0.1667 0.3334 0.0799 1
O O5 6 0.0492 0.5246 0.2500 1
]
|
[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]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.3356]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Mg2Mn3O8]
_chemical_formula_sum '[Mg4 Mn6 O16]'
_cell_volume [266.3349]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.2228 0.5000 0.1502 1
Mn Mn1 4 0.0000 0.2607 0.5000 1
Mn Mn2 2 0.0000 0.0000 0.0000 1
O O3 8 0.1134 0.2269 0.8987 1
O O4 4 0.1052 0.0000 0.4089 1
O O5 4 0.1074 0.5000 0.4284 1
]
|
[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]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [YbAlGa]
_chemical_formula_sum '[Yb2 Al2 Ga2]'
_cell_volume [127.7866]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Yb Yb0 2 0.0000 0.0000 0.0000 1
Al Al1 2 0.3333 0.6667 0.2500 1
Ga Ga2 2 0.3333 0.6667 0.7500 1
]
|
[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]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Co21(ReB3)2]
_chemical_formula_sum '[Co84 Re8 B24]'
_cell_volume [1137.3473]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 48 0.0000 0.1692 0.3308 1
Co Co1 32 0.1188 0.1188 0.1188 1
Co Co2 4 0.0000 0.0000 0.5000 1
Re Re3 8 0.2500 0.2500 0.2500 1
B B4 24 0.0000 0.0000 0.2242 1
]
|
[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]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [115]
_chemical_formula_structural [Fe9Cu3O16]
_chemical_formula_sum '[Fe9 Cu3 O16]'
_cell_volume [269.9581]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 4 0.0000 0.2507 0.3750 1
Fe Fe1 4 0.2510 0.5000 0.1249 1
Fe Fe2 1 0.0000 0.0000 0.0000 1
Cu Cu3 2 0.0000 0.5000 0.7483 1
Cu Cu4 1 0.5000 0.5000 0.5000 1
O O5 4 0.0000 0.2219 0.6098 1
O O6 4 0.0000 0.2715 0.1346 1
O O7 4 0.2224 0.5000 0.3599 1
O O8 4 0.2793 0.5000 0.8882 1
]
|
[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]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [BeZnSe]
_chemical_formula_sum '[Be1 Zn1 Se1]'
_cell_volume [50.0333]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Be Be0 1 0.0000 0.0000 0.0000 1
Zn Zn1 1 0.6667 0.3333 0.0000 1
Se Se2 1 0.3333 0.6667 0.0000 1
]
|
[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]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [BeNbIn4]
_chemical_formula_sum '[Be4 Nb4 In16]'
_cell_volume [535.4162]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Be Be0 4 0.0000 0.0000 0.0000 1
Nb Nb1 4 0.2500 0.2500 0.7500 1
In In2 16 0.1251 0.3749 0.1251 1
]
|
[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]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3346]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ca(PO3)2]
_chemical_formula_sum '[Ca8 P16 O48]'
_cell_volume [917.5176]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0194 0.6309 0.3274 1
Ca Ca1 4 0.4750 0.1091 0.1042 1
P P2 4 0.1411 0.7022 0.5358 1
P P3 4 0.2177 0.5046 0.1439 1
P P4 4 0.2683 0.2190 0.9124 1
P P5 4 0.3711 0.5047 0.8050 1
O O6 4 0.0557 0.5651 0.1937 1
O O7 4 0.0823 0.2456 0.9645 1
O O8 4 0.1797 0.5592 0.5940 1
O O9 4 0.1961 0.6764 0.4516 1
O O10 4 0.2214 0.1818 0.6184 1
O O11 4 0.2351 0.6176 0.0643 1
O O12 4 0.2411 0.0992 0.8431 1
O O13 4 0.2981 0.0843 0.3855 1
O O14 4 0.2984 0.0788 0.2314 1
O O15 4 0.3420 0.6956 0.8164 1
O O16 4 0.4077 0.5507 0.1916 1
O O17 4 0.4275 0.1640 0.9670 1
]
|
[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 [10.4662]
_cell_length_c [10.4662]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Rb2NdCuCl6]
_chemical_formula_sum '[Rb8 Nd4 Cu4 Cl24]'
_cell_volume [1146.4751]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.2500 0.2500 0.2500 1
Nd Nd1 4 0.0000 0.0000 0.0000 1
Cu Cu2 4 0.0000 0.0000 0.5000 1
Cl Cl3 24 0.0000 0.0000 0.2592 1
]
|
[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_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [VPbO3]
_chemical_formula_sum '[V1 Pb1 O3]'
_cell_volume [58.9308]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 1 0.0000 0.0000 0.0000 1
Pb Pb1 1 0.5000 0.5000 0.5000 1
O O2 3 0.0000 0.0000 0.5000 1
]
|
[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]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [152]
_chemical_formula_structural [BaZnO2]
_chemical_formula_sum '[Ba3 Zn3 O6]'
_cell_volume [207.6020]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 3 0.0000 0.3457 0.6667 1
Zn Zn1 3 0.0000 0.4124 0.1667 1
O O2 6 0.1247 0.7019 0.9584 1
]
|
[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]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Np(SiRu)2]
_chemical_formula_sum '[Np2 Si4 Ru4]'
_cell_volume [167.6439]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Np Np0 2 0.0000 0.0000 0.0000 1
Si Si1 4 0.0000 0.0000 0.3720 1
Ru Ru2 4 0.0000 0.5000 0.2500 1
]
|
[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]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [ScCoSn]
_chemical_formula_sum '[Sc4 Co4 Sn4]'
_cell_volume [217.4617]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sc Sc0 4 0.0147 0.7500 0.2186 1
Co Co1 4 0.1509 0.2500 0.4452 1
Sn Sn2 4 0.2246 0.7500 0.6062 1
]
|
[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]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Rb4YbI6]
_chemical_formula_sum '[Rb24 Yb6 I36]'
_cell_volume [2944.2437]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 18 0.0000 0.3815 0.7500 1
Rb Rb1 6 0.0000 0.0000 0.2500 1
Yb Yb2 6 0.0000 -0.0000 0.0000 1
I I3 36 0.0336 0.8375 0.3961 1
]
|
[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]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Fe3Sn2]
_chemical_formula_sum '[Fe18 Sn12]'
_cell_volume [485.8513]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 18 0.0166 0.5083 0.1137 1
Sn Sn1 6 0.0000 0.0000 0.1061 1
Sn Sn2 6 0.0000 0.0000 0.3303 1
]
|
[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]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Sr(NiSb)2]
_chemical_formula_sum '[Sr2 Ni4 Sb4]'
_cell_volume [216.6613]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.0000 0.0000 0.0000 1
Ni Ni1 4 0.0000 0.5000 0.2500 1
Sb Sb2 4 0.0000 0.0000 0.3601 1
]
|
[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]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [119]
_chemical_formula_structural [Be2GaTc]
_chemical_formula_sum '[Be4 Ga2 Tc2]'
_cell_volume [90.4149]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Be Be0 2 0.0000 0.0000 0.0000 1
Be Be1 2 0.0000 0.5000 0.7500 1
Ga Ga2 2 0.0000 0.0000 0.5000 1
Tc Tc3 2 0.0000 0.5000 0.2500 1
]
|
[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]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [NbBRu]
_chemical_formula_sum '[Nb6 B6 Ru6]'
_cell_volume [223.9406]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 4 0.0438 0.0000 0.2761 1
Nb Nb1 2 0.2500 0.0000 0.6425 1
B B2 4 0.0825 0.5000 0.5485 1
B B3 2 0.2500 0.0000 0.0481 1
Ru Ru4 4 0.1252 0.5000 0.9274 1
Ru Ru5 2 0.2500 0.5000 0.2956 1
]
|
[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]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [RbInO3]
_chemical_formula_sum '[Rb1 In1 O3]'
_cell_volume [80.3435]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 1 0.0000 0.0000 0.0000 1
In In1 1 0.5000 0.5000 0.5000 1
O O2 3 0.0000 0.5000 0.5000 1
]
|
[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]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [CdNi3N]
_chemical_formula_sum '[Cd1 Ni3 N1]'
_cell_volume [57.5062]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 1 0.0000 0.0000 0.0000 1
Ni Ni1 3 0.0000 0.5000 0.5000 1
N N2 1 0.5000 0.5000 0.5000 1
]
|
[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 [5.5333]
_cell_length_c [9.0100]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.4766]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Y2MnFeO6]
_chemical_formula_sum '[Y4 Mn2 Fe2 O12]'
_cell_volume [212.7059]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 4 0.2711 0.0741 0.7505 1
Mn Mn1 2 0.0000 0.0000 0.0000 1
Fe Fe2 2 0.5000 0.0000 0.5000 1
O O3 4 0.1459 0.0302 0.2494 1
O O4 4 0.2423 0.6999 0.0522 1
O O5 4 0.3594 0.1963 0.0512 1
]
|
[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_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [BiOF]
_chemical_formula_sum '[Bi2 O2 F2]'
_cell_volume [92.8347]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Bi Bi0 2 0.0000 0.5000 0.2191 1
O O1 2 0.0000 0.0000 0.0000 1
F F2 2 0.0000 0.0000 0.5000 1
]
|
[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_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ca2PI]
_chemical_formula_sum '[Ca6 P3 I3]'
_cell_volume [351.6347]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 6 0.0000 0.0000 0.2302 1
P P1 3 -0.0000 -0.0000 0.5000 1
I I2 3 0.0000 0.0000 0.0000 1
]
|
[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_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [NbVH4]
_chemical_formula_sum '[Nb1 V1 H4]'
_cell_volume [42.8298]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 1 0.0000 0.0000 0.0000 1
V V1 1 0.5000 0.5000 0.5000 1
H H2 4 0.0000 0.5000 0.2730 1
]
|
[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 [5.9301]
_cell_length_c [7.3283]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Ba3Ta2CdO9]
_chemical_formula_sum '[Ba3 Ta2 Cd1 O9]'
_cell_volume [223.1836]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.3333 0.6667 0.6624 1
Ba Ba1 1 0.0000 0.0000 0.0000 1
Ta Ta2 2 0.3333 0.6667 0.1673 1
Cd Cd3 1 0.0000 0.0000 0.5000 1
O O4 6 0.1767 0.3533 0.3135 1
O O5 3 0.0000 0.5000 0.0000 1
]
|
[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]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [162]
_chemical_formula_structural [P10Au7I]
_chemical_formula_sum '[P10 Au7 I1]'
_cell_volume [383.2866]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 6 0.0000 0.3747 0.1987 1
P P1 4 0.3333 0.6667 0.7076 1
Au Au2 3 0.0000 0.5000 0.0000 1
Au Au3 2 0.0000 0.0000 0.2222 1
Au Au4 2 0.3333 0.6667 0.5000 1
I I5 1 0.0000 0.0000 0.5000 1
]
|
[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]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [PrAl3]
_chemical_formula_sum '[Pr2 Al6]'
_cell_volume [173.2291]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 2 0.3333 0.6667 0.2500 1
Al Al1 6 0.1399 0.2798 0.7500 1
]
|
[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]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [MgZnCu]
_chemical_formula_sum '[Mg4 Zn4 Cu4]'
_cell_volume [181.6091]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.0000 0.2500 0.8719 1
Zn Zn1 4 0.2500 0.2500 0.2500 1
Cu Cu2 4 0.0000 0.0000 0.5000 1
]
|
[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]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [PuTaC2]
_chemical_formula_sum '[Pu3 Ta3 C6]'
_cell_volume [157.0205]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pu Pu0 3 0.0000 0.0000 0.0000 1
Ta Ta1 3 -0.0000 -0.0000 0.5000 1
C C2 6 0.0000 0.0000 0.2407 1
]
|
[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]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [Zn2ReAs]
_chemical_formula_sum '[Zn8 Re4 As4]'
_cell_volume [247.3190]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.0000 0.0000 0.5000 1
Zn Zn1 4 0.2500 0.2500 0.2500 1
Re Re2 4 0.0000 0.0000 0.0000 1
As As3 4 0.2500 0.2500 0.7500 1
]
|
[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_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [YHO2]
_chemical_formula_sum '[Y2 H2 O4]'
_cell_volume [93.2252]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 2 0.0000 0.2789 0.4844 1
H H1 2 0.0000 0.1872 0.9623 1
O O2 2 0.0000 0.0173 0.8540 1
O O3 2 0.0000 0.4809 0.1221 1
]
|
[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_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [LaCo5]
_chemical_formula_sum '[La1 Co5]'
_cell_volume [86.6733]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 1 0.0000 0.0000 0.0000 1
Co Co1 3 0.0000 0.5000 0.5000 1
Co Co2 2 0.3333 0.6667 0.0000 1
]
|
[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]
_cell_length_b [5.3939]
_cell_length_c [5.4446]
_cell_angle_alpha [83.8710]
_cell_angle_beta [71.7289]
_cell_angle_gamma [74.5735]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [H3C5SNO2]
_chemical_formula_sum '[H3 C5 S1 N1 O2]'
_cell_volume [143.3645]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 1 0.1912 0.3834 0.2947 1
H H1 1 0.9474 0.1950 0.0020 1
H H2 1 0.9546 0.7421 0.0126 1
C C3 1 0.1707 0.6476 0.9617 1
C C4 1 0.2870 0.9401 0.5557 1
C C5 1 0.2897 0.4662 0.1105 1
C C6 1 0.3617 0.7226 0.7358 1
C C7 1 0.5855 0.3818 0.0059 1
S S8 1 0.6887 0.5579 0.6914 1
N N9 1 0.7451 0.2263 0.1133 1
O O10 1 0.2030 0.1576 0.6614 1
O O11 1 0.3143 0.8867 0.3294 1
]
|
[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_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [LiYF]
_chemical_formula_sum '[Li1 Y1 F1]'
_cell_volume [68.8410]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0000 0.0000 0.6507 1
Y Y1 1 0.0000 0.5000 0.1855 1
F F2 1 0.0000 0.0000 0.9642 1
]
|
[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_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [NbPO]
_chemical_formula_sum '[Nb1 P1 O1]'
_cell_volume [47.1275]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 1 0.0000 0.0000 0.0253 1
P P1 1 0.0000 0.0000 0.5853 1
O O2 1 0.0000 0.0000 0.3345 1
]
|
[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_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [La2O3]
_chemical_formula_sum '[La2 O3]'
_cell_volume [82.2269]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 2 0.3333 0.6667 0.7544 1
O O1 2 0.3333 0.6667 0.3538 1
O O2 1 0.0000 0.0000 0.0000 1
]
|
[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]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [CaBe2Tl]
_chemical_formula_sum '[Ca1 Be2 Tl1]'
_cell_volume [79.6930]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 1 0.5000 0.5000 0.0000 1
Be Be1 2 0.0000 0.0000 0.3136 1
Tl Tl2 1 0.5000 0.5000 0.5000 1
]
|
[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]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Sr(GeAu)2]
_chemical_formula_sum '[Sr2 Ge4 Au4]'
_cell_volume [221.4618]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.0000 0.0000 0.0000 1
Ge Ge1 4 0.0000 0.0000 0.3771 1
Au Au2 4 0.0000 0.5000 0.2500 1
]
|
[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_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [HfO2]
_chemical_formula_sum '[Hf1 O2]'
_cell_volume [40.7474]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hf Hf0 1 0.0000 0.0000 0.4998 1
O O1 2 0.3271 0.0000 0.0501 1
]
|
[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_angle_beta [106.9382]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [VF5]
_chemical_formula_sum '[V4 F20]'
_cell_volume [306.1845]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 4 0.0000 0.3979 0.7500 1
F F1 8 0.0016 0.3257 0.4418 1
F F2 8 0.2103 0.4411 0.8356 1
F F3 4 0.0000 0.1095 0.7500 1
]
|
[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]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Mg(AlH4)2]
_chemical_formula_sum '[Mg1 Al2 H8]'
_cell_volume [138.6212]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 1 0.0000 0.0000 0.0000 1
Al Al1 2 0.3333 0.6667 0.3004 1
H H2 6 0.1677 0.3353 0.1936 1
H H3 2 0.3333 0.6667 0.5767 1
]
|
[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_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [Pb3C]
_chemical_formula_sum '[Pb3 C1]'
_cell_volume [101.4249]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pb Pb0 3 0.0000 0.5000 0.5000 1
C C1 1 0.0000 0.0000 0.0000 1
]
|
[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_angle_alpha [90.0000]
_cell_angle_beta [115.6452]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [MgBO3]
_chemical_formula_sum '[Mg2 B2 O6]'
_cell_volume [121.6255]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 2 0.0700 0.5000 0.2295 1
B B1 2 0.0679 0.0000 0.9643 1
O O2 4 0.2145 0.2044 0.1055 1
O O3 2 0.3198 0.5000 0.7085 1
]
|
[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]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [119]
_chemical_formula_structural [NaBe2Si]
_chemical_formula_sum '[Na2 Be4 Si2]'
_cell_volume [109.8379]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0000 0.0000 0.0000 1
Be Be1 2 0.0000 0.0000 0.5000 1
Be Be2 2 0.0000 0.5000 0.2500 1
Si Si3 2 0.0000 0.5000 0.7500 1
]
|
[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]
_cell_length_c [5.1948]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [LiCo2OF3]
_chemical_formula_sum '[Li2 Co4 O2 F6]'
_cell_volume [153.6756]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.3333 0.6667 0.9720 1
Co Co1 3 0.0000 0.5000 0.5000 1
Co Co2 1 0.0000 0.0000 0.0000 1
O O3 2 0.3333 0.6667 0.3272 1
F F4 6 0.1718 0.8282 0.7820 1
]
|
[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]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [PrNiAs]
_chemical_formula_sum '[Pr1 Ni1 As1]'
_cell_volume [60.6020]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 1 0.6667 0.3333 0.0000 1
Ni Ni1 1 0.3333 0.6667 0.5000 1
As As2 1 0.0000 0.0000 0.5000 1
]
|
[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]
_cell_length_c [9.0812]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.4667]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [H5CNO2]
_chemical_formula_sum '[H10 C2 N2 O4]'
_cell_volume [156.3405]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.1491 0.1072 0.4015 1
H H1 2 0.1739 0.0362 0.5867 1
H H2 2 0.5111 0.4388 0.7712 1
H H3 2 0.8270 0.0985 0.9899 1
H H4 2 0.8419 0.2618 0.5204 1
C C5 2 0.5036 0.3800 0.1915 1
N N6 2 0.9979 0.0785 0.4981 1
O O7 2 0.4026 0.1382 0.2395 1
O O8 2 0.5958 0.4302 0.0597 1
]
|
[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_angle_alpha [114.3905]
_cell_angle_beta [91.0255]
_cell_angle_gamma [106.8982]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li(CoO2)8]
_chemical_formula_sum '[Li1 Co8 O16]'
_cell_volume [248.1216]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.5000 0.5000 0.5000 1
Co Co1 2 0.0549 0.3778 0.3078 1
Co Co2 2 0.1863 0.1240 0.9367 1
Co Co3 2 0.3076 0.8789 0.5596 1
Co Co4 2 0.4319 0.6296 0.1824 1
O O5 2 0.0492 0.9241 0.6695 1
O O6 2 0.0767 0.8253 0.9602 1
O O7 2 0.1702 0.6794 0.2897 1
O O8 2 0.2051 0.5753 0.5777 1
O O9 2 0.3021 0.4240 0.9142 1
O O10 2 0.3216 0.3309 0.2105 1
O O11 2 0.4304 0.1828 0.5440 1
O O12 2 0.4473 0.0701 0.8317 1
]
|
[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_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [FePt3]
_chemical_formula_sum '[Fe1 Pt3]'
_cell_volume [59.9727]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 1 0.0000 0.0000 0.0000 1
Pt Pt1 3 0.0000 0.5000 0.5000 1
]
|
[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]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Mn2BeGa]
_chemical_formula_sum '[Mn8 Be4 Ga4]'
_cell_volume [184.6897]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 8 0.2500 0.2500 0.2500 1
Be Be1 4 0.0000 0.0000 0.5000 1
Ga Ga2 4 0.0000 0.0000 0.0000 1
]
|
[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_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [BaEr3]
_chemical_formula_sum '[Ba1 Er3]'
_cell_volume [135.5766]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 1 0.0000 0.0000 0.0000 1
Er Er1 2 0.3333 0.6667 0.2725 1
Er Er2 1 0.0000 0.0000 0.5000 1
]
|
[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_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [Ni3Pb]
_chemical_formula_sum '[Ni3 Pb1]'
_cell_volume [55.2501]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 3 0.0000 0.5000 0.5000 1
Pb Pb1 1 0.0000 0.0000 0.0000 1
]
|
[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_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [YZnO]
_chemical_formula_sum '[Y1 Zn1 O1]'
_cell_volume [81.1992]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 1 0.0000 0.0000 0.0030 1
Zn Zn1 1 0.0000 0.0000 0.5526 1
O O2 1 0.0000 0.0000 0.2832 1
]
|
[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_angle_alpha [90.0000]
_cell_angle_beta [110.5514]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [CdNO2]
_chemical_formula_sum '[Cd2 N2 O4]'
_cell_volume [93.5896]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 2 0.0000 0.0421 0.0000 1
N N1 2 0.0000 0.6117 0.5000 1
O O2 4 0.1563 0.4232 0.6621 1
]
|
[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]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.3086]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Zr(MoO4)2]
_chemical_formula_sum '[Zr2 Mo4 O16]'
_cell_volume [326.6623]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 2 0.0000 0.0000 0.0000 1
Mo Mo1 4 0.1606 0.5000 0.6870 1
O O2 8 0.1042 0.2463 0.8218 1
O O3 4 0.1225 0.5000 0.3765 1
O O4 4 0.1585 0.0000 0.2743 1
]
|
[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 [16.7613]
_cell_length_b [5.5709]
_cell_length_c [16.5260]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.3822]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [ZnBi6P2(O7F)2]
_chemical_formula_sum '[Zn4 Bi24 P8 O56 F8]'
_cell_volume [1455.6738]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.0000 0.0000 0.0000 1
Bi Bi1 8 0.0643 0.4312 0.6709 1
Bi Bi2 8 0.1038 0.0514 0.3309 1
Bi Bi3 8 0.2037 0.9645 0.6690 1
P P4 8 0.1391 0.4793 0.9982 1
O O5 8 0.0606 0.0406 0.6160 1
O O6 8 0.0755 0.3264 0.4535 1
O O7 8 0.1095 0.2265 0.9686 1
O O8 8 0.1695 0.2159 0.7623 1
O O9 8 0.1711 0.2852 0.2586 1
O O10 8 0.1779 0.4934 0.5958 1
O O11 4 0.0000 0.2125 0.7500 1
O O12 4 0.0000 0.2872 0.2500 1
F F13 8 0.2183 0.4742 0.4640 1
]
|
[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 [4.1506]
_cell_length_c [7.7861]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.1119]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CaBiClO2]
_chemical_formula_sum '[Ca2 Bi2 Cl2 O4]'
_cell_volume [199.4558]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.3286 0.7500 0.5795 1
Bi Bi1 2 0.3177 0.7500 0.0911 1
Cl Cl2 2 0.0560 0.2500 0.3132 1
O O3 2 0.4708 0.2500 0.0989 1
O O4 2 0.4883 0.2500 0.6424 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_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Er2Mg]
_chemical_formula_sum '[Er8 Mg4]'
_cell_volume [328.1660]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Er Er0 4 0.0000 0.2737 0.2500 1
Er Er1 4 0.0000 0.4025 0.7500 1
Mg Mg2 4 0.0000 0.0633 0.7500 1
]
|
[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 [3.7176]
_cell_length_c [31.8102]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [BaTlCuO4]
_chemical_formula_sum '[Ba4 Tl4 Cu4 O16]'
_cell_volume [439.6350]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.0000 0.1178 1
Tl Tl1 4 0.0000 0.0000 0.2874 1
Cu Cu2 4 0.0000 0.0000 0.4558 1
O O3 8 0.0000 0.5000 0.0568 1
O O4 4 0.0000 0.0000 0.2215 1
O O5 4 0.0000 0.0000 0.3509 1
]
|
[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]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [204]
_chemical_formula_structural [La(Sb3Os)4]
_chemical_formula_sum '[La2 Sb24 Os8]'
_cell_volume [844.0854]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 2 0.0000 0.0000 0.0000 1
Sb Sb1 24 0.0000 0.3393 0.8431 1
Os Os2 8 0.2500 0.2500 0.2500 1
]
|
[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_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [GeTe]
_chemical_formula_sum '[Ge8 Te8]'
_cell_volume [493.3159]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ge Ge0 8 0.1318 0.4305 0.4023 1
Te Te1 8 0.1650 0.1117 0.6072 1
]
|
[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]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [BeOs2Pd]
_chemical_formula_sum '[Be2 Os4 Pd2]'
_cell_volume [108.6404]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Be Be0 2 0.0000 0.0000 0.0000 1
Os Os1 4 0.0000 0.5000 0.2500 1
Pd Pd2 2 0.0000 0.0000 0.5000 1
]
|
[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_angle_beta [106.9871]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [VO2]
_chemical_formula_sum '[V8 O16]'
_cell_volume [274.7527]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 4 0.1000 0.5000 0.7054 1
V V1 4 0.1971 0.5000 0.2840 1
O O2 4 0.0587 0.5000 0.3671 1
O O3 4 0.1351 0.0000 0.7022 1
O O4 4 0.1374 0.5000 0.0058 1
O O5 4 0.2347 0.0000 0.3453 1
]
|
[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]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [PrMg2Ag]
_chemical_formula_sum '[Pr4 Mg8 Ag4]'
_cell_volume [367.8207]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 4 0.0000 0.0000 0.0000 1
Mg Mg1 8 0.2500 0.2500 0.2500 1
Ag Ag2 4 0.0000 0.0000 0.5000 1
]
|
[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_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [LiTl]
_chemical_formula_sum '[Li1 Tl1]'
_cell_volume [41.5464]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0000 0.0000 0.0000 1
Tl Tl1 1 0.5000 0.5000 0.5000 1
]
|
[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]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [AuClO]
_chemical_formula_sum '[Au18 Cl18 O18]'
_cell_volume [1059.9704]
_cell_formula_units_Z [18]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Au Au0 18 0.0590 0.4701 0.1757 1
Cl Cl1 18 0.0682 0.1812 0.8054 1
O O2 18 0.0113 0.5857 0.1172 1
]
|
[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 [5.8784]
_cell_length_c [10.9219]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.5638]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [LiSm(MoO4)2]
_chemical_formula_sum '[Li2 Sm2 Mo4 O16]'
_cell_volume [299.6199]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.5000 0.2223 0.2500 1
Sm Sm1 2 0.0000 0.2851 0.7500 1
Mo Mo2 4 0.2350 0.1862 0.4743 1
O O3 4 0.1258 0.0756 0.1199 1
O O4 4 0.1993 0.3730 0.5947 1
O O5 4 0.2872 0.3722 0.3580 1
O O6 4 0.3722 0.1063 0.9053 1
]
|
[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]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [119]
_chemical_formula_structural [Be2SiTc]
_chemical_formula_sum '[Be4 Si2 Tc2]'
_cell_volume [87.2895]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Be Be0 2 0.0000 0.0000 0.5000 1
Be Be1 2 0.0000 0.5000 0.2500 1
Si Si2 2 0.0000 0.0000 0.0000 1
Tc Tc3 2 0.0000 0.5000 0.7500 1
]
|
[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_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [PmKr]
_chemical_formula_sum '[Pm1 Kr1]'
_cell_volume [83.6615]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pm Pm0 1 0.0000 0.0000 0.0000 1
Kr Kr1 1 0.3333 0.6667 0.5000 1
]
|
[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 [8.9073]
_cell_length_c [8.9073]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Rb2AgAsF6]
_chemical_formula_sum '[Rb8 Ag4 As4 F24]'
_cell_volume [706.7125]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.2500 0.2500 0.2500 1
Ag Ag1 4 0.0000 0.0000 0.0000 1
As As2 4 0.0000 0.0000 0.5000 1
F F3 24 0.0000 0.0000 0.2682 1
]
|
[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_angle_alpha [90.0000]
_cell_angle_beta [95.3283]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [V3(OF3)2]
_chemical_formula_sum '[V6 O4 F12]'
_cell_volume [252.7152]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 4 0.2664 0.5188 0.7552 1
V V1 2 0.5000 0.0000 0.0000 1
O O2 4 0.4709 0.6848 0.3223 1
F F3 4 0.0299 0.2156 0.6935 1
F F4 4 0.2141 0.6765 0.5731 1
F F5 4 0.3043 0.1833 0.4251 1
]
|
[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_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [TiPt3]
_chemical_formula_sum '[Ti1 Pt3]'
_cell_volume [61.6120]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 1 0.0000 0.0000 0.0000 1
Pt Pt1 3 0.0000 0.5000 0.5000 1
]
|
[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]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [TaPO5]
_chemical_formula_sum '[Ta2 P2 O10]'
_cell_volume [169.2481]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 2 0.0000 0.5000 0.2336 1
P P1 2 0.0000 0.0000 0.5000 1
O O2 8 0.0000 0.1941 0.2810 1
O O3 2 0.0000 0.5000 0.7754 1
]
|
[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]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [229]
_chemical_formula_structural [Mg4As6Ir7]
_chemical_formula_sum '[Mg8 As12 Ir14]'
_cell_volume [551.9852]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 8 0.2500 0.2500 0.2500 1
As As1 12 0.0000 0.0000 0.3128 1
Ir Ir2 12 0.0000 0.2500 0.5000 1
Ir Ir3 2 0.0000 0.0000 0.0000 1
]
|
[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 [18.0650]
_cell_length_c [6.2959]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Sm3Si2ClO8]
_chemical_formula_sum '[Sm12 Si8 Cl4 O32]'
_cell_volume [801.3679]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 8 0.0184 0.5916 0.1265 1
Sm Sm1 4 0.2005 0.2500 0.3837 1
Si Si2 8 0.0275 0.5996 0.6220 1
Cl Cl3 4 0.0535 0.7500 0.2437 1
O O4 8 0.0143 0.5303 0.7863 1
O O5 8 0.0379 0.6746 0.7783 1
O O6 8 0.1597 0.1185 0.5294 1
O O7 8 0.1996 0.5955 0.4506 1
]
|
[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_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [NbP]
_chemical_formula_sum '[Nb1 P1]'
_cell_volume [30.7263]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 1 0.5000 0.5000 0.5000 1
P P1 1 0.0000 0.0000 0.0000 1
]
|
[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]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Mn2AlV]
_chemical_formula_sum '[Mn8 Al4 V4]'
_cell_volume [195.9061]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 8 0.2500 0.2500 0.2500 1
Al Al1 4 0.0000 0.0000 0.0000 1
V V2 4 0.0000 0.0000 0.5000 1
]
|
[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]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [BaSnH]
_chemical_formula_sum '[Ba4 Sn4 H4]'
_cell_volume [465.7545]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.2500 0.2500 0.7500 1
Sn Sn1 4 0.0000 0.0000 0.5000 1
H H2 4 0.0000 0.0000 0.0000 1
]
|
[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]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [ZrSiIr]
_chemical_formula_sum '[Zr4 Si4 Ir4]'
_cell_volume [195.5641]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 4 0.0178 0.2500 0.6817 1
Si Si1 4 0.2218 0.7500 0.8821 1
Ir Ir2 4 0.1529 0.2500 0.0661 1
]
|
[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]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Mg(NiO2)2]
_chemical_formula_sum '[Mg8 Ni16 O32]'
_cell_volume [565.6903]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 8 0.0000 0.0000 0.5000 1
Ni Ni1 16 0.1250 0.1250 0.1250 1
O O2 32 0.1118 0.1118 0.8882 1
]
|
[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]
_cell_length_c [8.0257]
_cell_angle_alpha [85.6411]
_cell_angle_beta [89.4183]
_cell_angle_gamma [78.0319]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiNiPO4]
_chemical_formula_sum '[Li4 Ni4 P4 O16]'
_cell_volume [302.5106]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.2930 0.1854 0.1007 1
Li Li1 2 0.3104 0.6765 0.4230 1
Ni Ni2 2 0.1472 0.9434 0.6893 1
Ni Ni3 2 0.1881 0.4582 0.7827 1
P P4 2 0.2247 0.7878 0.0860 1
P P5 2 0.2484 0.2815 0.4360 1
O O6 2 0.0426 0.2793 0.9211 1
O O7 2 0.0551 0.1636 0.5183 1
O O8 2 0.1330 0.3516 0.2602 1
O O9 2 0.1820 0.9635 0.1824 1
O O10 2 0.2589 0.4450 0.5425 1
O O11 2 0.3261 0.8268 0.9066 1
O O12 2 0.4313 0.6385 0.1832 1
O O13 2 0.4659 0.8251 0.5704 1
]
|
[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]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [Ca2Sn2O5]
_chemical_formula_sum '[Ca4 Sn4 O10]'
_cell_volume [244.3687]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.1417 0.3530 0.0000 1
Sn Sn1 4 0.1645 0.1040 0.5000 1
O O2 4 0.1461 0.7772 0.5000 1
O O3 4 0.2142 0.1247 0.0000 1
O O4 2 0.0000 0.5000 0.5000 1
]
|
[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]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [BeGaPt2]
_chemical_formula_sum '[Be1 Ga1 Pt2]'
_cell_volume [56.4705]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Be Be0 1 0.0000 0.0000 0.4591 1
Ga Ga1 1 0.5000 0.5000 0.7548 1
Pt Pt2 1 0.0000 0.0000 0.9683 1
Pt Pt3 1 0.5000 0.5000 0.3178 1
]
|
[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]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [BaZrSe3]
_chemical_formula_sum '[Ba2 Zr2 Se6]'
_cell_volume [286.1230]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.3333 0.6667 0.7500 1
Zr Zr1 2 0.0000 0.0000 0.0000 1
Se Se2 6 0.1744 0.3488 0.2500 1
]
|
[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_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [C3Xe]
_chemical_formula_sum '[C3 Xe1]'
_cell_volume [69.2033]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 1 0.0000 0.0000 0.5000 1
C C1 1 0.3333 0.6667 0.5000 1
C C2 1 0.6667 0.3333 0.0000 1
Xe Xe3 1 0.0000 0.0000 0.0000 1
]
|
[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]
_cell_length_c [9.7103]
_cell_angle_alpha [76.3682]
_cell_angle_beta [79.7913]
_cell_angle_gamma [71.2359]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [HfH8(C3O2)2]
_chemical_formula_sum '[Hf1 H8 C6 O4]'
_cell_volume [158.7285]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hf Hf0 1 0.9925 0.8290 0.3112 1
H H1 1 0.1213 0.7181 0.8338 1
H H2 1 0.3884 0.3521 0.6254 1
H H3 1 0.4055 0.9005 0.6013 1
H H4 1 0.4299 0.9009 0.8588 1
H H5 1 0.5833 0.1995 0.9037 1
H H6 1 0.8502 0.2208 0.6708 1
H H7 1 0.8540 0.7561 0.6541 1
H H8 1 0.9085 0.3722 0.9207 1
C C9 1 0.4188 0.6967 0.8244 1
C C10 1 0.4594 0.4063 0.0835 1
C C11 1 0.5869 0.7060 0.6684 1
C C12 1 0.6065 0.4099 0.9283 1
C C13 1 0.6493 0.4149 0.6112 1
C C14 1 0.8060 0.4400 0.4547 1
O O15 1 0.2126 0.6451 0.1185 1
O O16 1 0.5340 0.6590 0.3620 1
O O17 1 0.5785 0.1598 0.1728 1
O O18 1 0.9066 0.1539 0.4163 1
]
|
[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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