Database
stringclasses 1
value | Material ID
stringlengths 7
12
| Reduced Formula
stringlengths 1
18
| CIF
stringlengths 761
1.75k
| condition_vector
stringlengths 200
239
|
|---|---|---|---|---|
JARVIS-DFT
|
JVASP-85852
|
Ag3O4
|
data_[Ag6O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [3.6263]
_cell_length_b [9.2979]
_cell_length_c [5.7090]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.0140]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ag3O4]
_chemical_formula_sum '[Ag6 O8]'
_cell_volume [185.9183]
_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
[
Ag Ag0 4 0.2136 0.6417 0.4513 1
Ag Ag1 2 0.5000 0.0000 0.5000 1
O O2 4 0.0211 0.5460 0.7271 1
O O3 4 0.4573 0.6910 0.1710 1
]
|
[0.368,0.302,0.364,0.39,0.361,0.433,0.413,0.312,0.398,0.572,0.649,0.649,0.743,0.694,0.455,0.763,0.438,0.278,0.212,0.622,1.0,0.669,0.405,0.391,0.389,0.384,0.284,0.244,0.201,0.194,0.159,0.143,0.139,0.137,0.126,0.125,0.121,0.118,0.117,0.113]
|
JARVIS-DFT
|
JVASP-90627
|
SiNi
|
data_[Si4Ni4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [4.5397]
_cell_length_b [4.5397]
_cell_length_c [4.5397]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [SiNi]
_chemical_formula_sum '[Si4 Ni4]'
_cell_volume [93.5601]
_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
[
Si Si0 4 0.1542 0.6542 0.8458 1
Ni Ni1 4 0.1489 0.8511 0.3511 1
]
|
[0.496,0.546,0.877,0.309,0.38,0.441,0.762,0.681,0.681,0.951,0.839,0.988,0.988,0.722,0.801,0.638,-100,-100,-100,-100,1.0,0.469,0.301,0.206,0.174,0.109,0.092,0.071,0.071,0.069,0.056,0.054,0.054,0.04,0.027,0.007,-100,-100,-100,-100]
|
JARVIS-DFT
|
JVASP-64946
|
BeNi4Ru
|
data_[Be4Ni16Ru4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
Ni 1.9100 1.3500 0.7400
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.5369]
_cell_length_b [6.5369]
_cell_length_c [6.5369]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [BeNi4Ru]
_chemical_formula_sum '[Be4 Ni16 Ru4]'
_cell_volume [279.3293]
_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
Ni Ni1 16 0.1254 0.1254 0.3746 1
Ru Ru2 4 0.2500 0.2500 0.7500 1
]
|
[0.512,0.536,0.262,0.84,0.84,0.93,0.303,0.433,0.707,0.784,0.687,0.625,0.983,-100,-100,-100,-100,-100,-100,-100,1.0,0.467,0.318,0.284,0.284,0.227,0.216,0.204,0.072,0.068,0.063,0.061,0.042,-100,-100,-100,-100,-100,-100,-100]
|
JARVIS-DFT
|
JVASP-98701
|
LaIn5Co
|
data_[La1In5Co1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
In 1.7800 1.5500 0.9400
Co 1.8800 1.3500 0.7683
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.6628]
_cell_length_b [4.6628]
_cell_length_c [7.7011]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [LaIn5Co]
_chemical_formula_sum '[La1 In5 Co1]'
_cell_volume [167.4350]
_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
In In1 4 0.0000 0.5000 0.3122 1
In In2 1 0.5000 0.5000 0.0000 1
Co Co3 1 0.0000 0.0000 0.5000 1
]
|
[0.398,0.429,0.327,0.59,0.757,0.388,0.62,0.745,0.75,0.715,0.962,0.497,0.614,0.92,0.3,0.695,0.211,0.915,0.824,0.82,1.0,0.594,0.548,0.293,0.291,0.247,0.197,0.144,0.14,0.116,0.076,0.072,0.065,0.062,0.058,0.046,0.041,0.04,0.029,0.028]
|
JARVIS-DFT
|
JVASP-64585
|
Ba4LaGe
|
data_[Ba16La4Ge4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
La 1.1000 1.9500 1.1720
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [10.1715]
_cell_length_b [10.1715]
_cell_length_c [10.1715]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [Ba4LaGe]
_chemical_formula_sum '[Ba16 La4 Ge4]'
_cell_volume [1052.3328]
_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 16 0.1235 0.1235 0.3765 1
La La1 4 0.0000 0.0000 0.0000 1
Ge Ge2 4 0.2500 0.2500 0.7500 1
]
|
[0.324,0.338,0.515,0.515,0.564,0.791,0.791,0.671,0.275,0.168,0.662,0.912,0.912,0.484,0.392,0.919,0.829,0.768,0.429,0.637,1.0,0.484,0.369,0.369,0.331,0.229,0.229,0.203,0.198,0.13,0.129,0.123,0.123,0.087,0.085,0.085,0.053,0.044,0.043,0.038]
|
JARVIS-DFT
|
JVASP-22644
|
SiC
|
data_[Si10C10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.1003]
_cell_length_b [3.1003]
_cell_length_c [25.3694]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [SiC]
_chemical_formula_sum '[Si10 C10]'
_cell_volume [211.1785]
_cell_formula_units_Z [10]
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
[
Si Si0 1 0.0000 0.0000 0.1999 1
Si Si1 1 0.0000 0.0000 0.3999 1
Si Si2 1 0.0000 0.0000 0.6000 1
Si Si3 1 0.0000 0.0000 0.8001 1
Si Si4 1 0.3333 0.6667 0.2999 1
Si Si5 1 0.3333 0.6667 0.7000 1
Si Si6 1 0.3333 0.6667 1.0000 1
Si Si7 1 0.6667 0.3333 0.1000 1
Si Si8 1 0.6667 0.3333 0.5000 1
Si Si9 1 0.6667 0.3333 0.8999 1
C C10 1 0.0000 0.0000 0.2748 1
C C11 1 0.0000 0.0000 0.4749 1
C C12 1 0.0000 0.0000 0.6749 1
C C13 1 0.0000 0.0000 0.8750 1
C C14 1 0.3333 0.6667 0.0752 1
C C15 1 0.3333 0.6667 0.3751 1
C C16 1 0.3333 0.6667 0.7752 1
C C17 1 0.6667 0.3333 0.1750 1
C C18 1 0.6667 0.3333 0.5752 1
C C19 1 0.6667 0.3333 0.9749 1
]
|
[0.39,0.421,0.393,0.663,0.792,0.379,0.724,0.65,0.404,0.373,0.465,0.81,0.615,0.79,0.442,0.686,0.982,0.805,0.491,0.371,1.0,0.976,0.941,0.854,0.657,0.521,0.453,0.285,0.25,0.24,0.206,0.155,0.121,0.112,0.094,0.092,0.091,0.09,0.087,0.056]
|
JARVIS-DFT
|
JVASP-37035
|
TiFeCoAs
|
data_[Ti4Fe4Co4As4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Fe 1.8300 1.4000 0.8525
Co 1.8800 1.3500 0.7683
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [5.8417]
_cell_length_b [5.8417]
_cell_length_c [5.8417]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [TiFeCoAs]
_chemical_formula_sum '[Ti4 Fe4 Co4 As4]'
_cell_volume [199.3538]
_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
[
Ti Ti0 4 0.0000 0.0000 0.5000 1
Fe Fe1 4 0.2500 0.2500 0.2500 1
Co Co2 4 0.2500 0.2500 0.7500 1
As As3 4 0.0000 0.0000 0.0000 1
]
|
[0.487,0.895,0.708,0.294,0.577,0.78,0.962,0.962,0.804,0.34,0.605,-100,-100,-100,-100,-100,-100,-100,-100,-100,1.0,0.299,0.152,0.038,0.021,0.009,0.008,0.008,0.0,0.0,0.0,-100,-100,-100,-100,-100,-100,-100,-100,-100]
|
JARVIS-DFT
|
JVASP-50396
|
Zr2Bi2O7
|
data_[Zr16Bi16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [10.7872]
_cell_length_b [10.7872]
_cell_length_c [10.7872]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Zr2Bi2O7]
_chemical_formula_sum '[Zr16 Bi16 O56]'
_cell_volume [1255.2274]
_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
[
Zr Zr0 16 0.1250 0.1250 0.6250 1
Bi Bi1 16 0.1250 0.1250 0.1250 1
O O2 48 0.0000 0.0000 0.2918 1
O O3 8 0.0000 0.0000 0.0000 1
]
|
[0.319,0.53,0.629,0.369,0.856,0.883,0.988,0.158,0.66,0.403,0.305,0.775,0.484,0.484,0.556,0.682,0.682,0.74,0.74,0.903,1.0,0.474,0.453,0.353,0.186,0.154,0.146,0.142,0.109,0.105,0.082,0.071,0.054,0.054,0.05,0.026,0.026,0.026,0.026,0.025]
|
JARVIS-DFT
|
JVASP-86502
|
ThTi2O6
|
data_[Th2Ti4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.9287]
_cell_length_b [3.8431]
_cell_length_c [7.0806]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.2647]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [ThTi2O6]
_chemical_formula_sum '[Th2 Ti4 O12]'
_cell_volume [235.6903]
_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
[
Th Th0 2 0.0000 0.0000 0.0000 1
Ti Ti1 4 0.1767 0.0000 0.6076 1
O O2 4 0.0236 0.0000 0.6884 1
O O3 4 0.1560 0.5000 0.1065 1
O O4 4 0.2220 0.5000 0.5962 1
]
|
[0.282,0.204,0.289,0.338,0.398,0.159,0.352,0.385,0.321,0.523,0.228,0.615,0.526,0.428,0.434,0.482,0.623,0.608,0.637,0.407,1.0,0.73,0.549,0.417,0.408,0.386,0.375,0.316,0.272,0.25,0.24,0.218,0.205,0.194,0.187,0.183,0.172,0.138,0.137,0.137]
|
JARVIS-DFT
|
JVASP-85922
|
Eu2I2O
|
data_[Eu8I8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [7.4079]
_cell_length_b [12.3475]
_cell_length_c [5.8554]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [Eu2I2O]
_chemical_formula_sum '[Eu8 I8 O4]'
_cell_volume [535.5917]
_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
[
Eu Eu0 8 0.1697 0.1014 0.5000 1
I I1 8 0.1381 0.6403 0.0000 1
O O2 4 0.0000 0.0000 0.2500 1
]
|
[0.327,0.401,0.339,0.321,0.473,0.389,0.595,0.643,0.521,0.707,0.267,0.63,0.436,0.582,0.669,0.656,0.275,0.745,0.422,0.706,1.0,0.643,0.556,0.482,0.386,0.26,0.184,0.161,0.14,0.135,0.12,0.117,0.094,0.086,0.085,0.085,0.082,0.079,0.076,0.075]
|
JARVIS-DFT
|
JVASP-38278
|
RbZnO3
|
data_[Rb1Zn1O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Zn 1.6500 1.3500 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.1259]
_cell_length_b [4.1259]
_cell_length_c [4.1259]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [RbZnO3]
_chemical_formula_sum '[Rb1 Zn1 O3]'
_cell_volume [70.2372]
_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
Zn Zn1 1 0.5000 0.5000 0.5000 1
O O2 3 0.0000 0.5000 0.5000 1
]
|
[0.34,0.605,0.488,0.709,0.986,0.805,0.42,0.896,0.851,0.239,0.941,0.758,0.758,-100,-100,-100,-100,-100,-100,-100,1.0,0.393,0.384,0.226,0.203,0.168,0.077,0.073,0.02,0.001,0.0,0.0,0.0,-100,-100,-100,-100,-100,-100,-100]
|
JARVIS-DFT
|
JVASP-88512
|
Nb2FeO6
|
data_[Nb8Fe4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [13.7519]
_cell_length_b [5.6271]
_cell_length_c [5.0670]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Nb2FeO6]
_chemical_formula_sum '[Nb8 Fe4 O24]'
_cell_volume [392.0984]
_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
[
Nb Nb0 8 0.1555 0.1840 0.2780 1
Fe Fe1 4 0.0000 0.3631 0.7500 1
O O2 8 0.0721 0.3845 0.0760 1
O O3 8 0.0870 0.1180 0.6084 1
O O4 8 0.2430 0.1125 0.9460 1
]
|
[0.341,0.278,0.608,0.406,0.599,0.394,0.586,0.675,0.724,0.272,0.488,0.733,0.353,0.715,0.463,0.537,0.437,0.584,0.571,0.288,1.0,0.305,0.211,0.161,0.156,0.134,0.13,0.121,0.111,0.094,0.089,0.087,0.082,0.08,0.072,0.058,0.057,0.054,0.048,0.046]
|
JARVIS-DFT
|
JVASP-37946
|
Co3Bi
|
data_[Co6Bi2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Bi 2.0200 1.6000 1.0350
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.8810]
_cell_length_b [3.8810]
_cell_length_c [7.3661]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Co3Bi]
_chemical_formula_sum '[Co6 Bi2]'
_cell_volume [110.9489]
_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
[
Co Co0 4 0.0000 0.5000 0.2500 1
Co Co1 2 0.0000 0.0000 0.5000 1
Bi Bi2 2 0.0000 0.0000 0.0000 1
]
|
[0.456,0.288,0.52,0.921,0.783,0.55,0.603,0.268,0.363,0.485,0.966,0.988,0.76,0.732,0.593,0.673,0.963,0.756,0.819,0.827,1.0,0.436,0.34,0.251,0.194,0.144,0.129,0.129,0.125,0.118,0.113,0.108,0.106,0.076,0.068,0.048,0.04,0.035,0.028,0.028]
|
JARVIS-DFT
|
JVASP-4591
|
Tl6TeO6
|
data_[Tl18Te3O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [9.6411]
_cell_length_b [9.6411]
_cell_length_c [10.6278]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Tl6TeO6]
_chemical_formula_sum '[Tl18 Te3 O18]'
_cell_volume [855.5021]
_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
[
Tl Tl0 18 0.0531 0.8135 0.6715 1
Te Te1 3 0.0000 0.0000 0.0000 1
O O2 18 0.0550 0.8630 0.8987 1
]
|
[0.328,0.367,0.279,0.495,0.631,0.556,0.576,0.658,0.831,0.681,0.902,0.902,0.922,0.922,0.77,0.762,0.833,0.867,0.573,0.996,1.0,0.648,0.461,0.352,0.314,0.248,0.217,0.138,0.136,0.123,0.115,0.115,0.109,0.109,0.09,0.083,0.074,0.064,0.062,0.045]
|
JARVIS-DFT
|
JVASP-38694
|
NaSrO3
|
data_[Na1Sr1O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sr 0.9500 2.0000 1.3200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.1680]
_cell_length_b [4.1680]
_cell_length_c [4.1680]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [NaSrO3]
_chemical_formula_sum '[Na1 Sr1 O3]'
_cell_volume [72.4076]
_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
[
Na Na0 1 0.0000 0.0000 0.0000 1
Sr Sr1 1 0.5000 0.5000 0.5000 1
O O2 3 0.0000 0.0000 0.5000 1
]
|
[0.337,0.415,0.482,0.599,0.701,0.237,0.973,0.795,0.841,0.543,0.885,0.749,0.749,0.929,-100,-100,-100,-100,-100,-100,1.0,0.527,0.51,0.404,0.296,0.268,0.209,0.175,0.162,0.139,0.094,0.077,0.077,0.039,-100,-100,-100,-100,-100,-100]
|
JARVIS-DFT
|
JVASP-38325
|
RbNiO3
|
data_[Rb1Ni1O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.9350]
_cell_length_b [3.9350]
_cell_length_c [3.9350]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [RbNiO3]
_chemical_formula_sum '[Rb1 Ni1 O3]'
_cell_volume [60.9284]
_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
Ni Ni1 1 0.5000 0.5000 0.5000 1
O O2 3 0.0000 0.5000 0.5000 1
]
|
[0.357,0.513,0.637,0.748,0.851,0.441,0.95,0.901,0.8,0.8,0.577,0.999,0.251,-100,-100,-100,-100,-100,-100,-100,1.0,0.381,0.378,0.219,0.161,0.098,0.072,0.027,0.002,0.002,0.002,0.002,0.001,-100,-100,-100,-100,-100,-100,-100]
|
JARVIS-DFT
|
JVASP-15056
|
HoAg
|
data_[Ho1Ag1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.5899]
_cell_length_b [3.5899]
_cell_length_c [3.5899]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [HoAg]
_chemical_formula_sum '[Ho1 Ag1]'
_cell_volume [46.2636]
_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
[
Ho Ho0 1 0.5000 0.5000 0.5000 1
Ag Ag1 1 0.0000 0.0000 0.0000 1
]
|
[0.393,0.705,0.565,0.951,0.831,0.276,0.638,0.485,0.891,0.891,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,1.0,0.355,0.175,0.157,0.109,0.039,0.019,0.013,0.01,0.01,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100]
|
JARVIS-DFT
|
JVASP-38317
|
RbF3
|
data_[Rb2F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.0599]
_cell_length_b [4.0599]
_cell_length_c [8.0577]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [RbF3]
_chemical_formula_sum '[Rb2 F6]'
_cell_volume [132.8138]
_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
[
Rb Rb0 2 0.0000 0.0000 0.0000 1
F F1 4 0.0000 0.5000 0.2500 1
F F2 2 0.0000 0.0000 0.5000 1
]
|
[0.428,0.273,0.496,0.245,0.868,0.447,0.573,0.346,0.725,0.5,0.685,0.559,0.874,0.722,0.917,0.619,0.884,0.688,0.972,0.772,1.0,0.686,0.315,0.222,0.201,0.189,0.189,0.189,0.178,0.153,0.115,0.101,0.098,0.09,0.086,0.076,0.059,0.057,0.048,0.041]
|
JARVIS-DFT
|
JVASP-98932
|
NaH2SO4
|
data_[Na8H16S8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.4164]
_cell_length_b [10.6397]
_cell_length_c [10.5167]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [NaH2SO4]
_chemical_formula_sum '[Na8 H16 S8 O32]'
_cell_volume [717.9599]
_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
[
Na Na0 8 0.0637 0.5594 0.8462 1
H H1 8 0.1810 0.0682 0.6047 1
H H2 8 0.2159 0.6247 0.2272 1
S S3 4 0.0076 0.2500 0.4083 1
S S4 4 0.2463 0.2500 0.9545 1
O O5 8 0.1203 0.1335 0.4384 1
O O6 8 0.1294 0.1342 0.9784 1
O O7 8 0.2438 0.0448 0.6865 1
O O8 4 0.0854 0.7500 0.7195 1
O O9 4 0.1431 0.7500 0.3312 1
]
|
[0.259,0.202,0.376,0.337,0.334,0.264,0.185,0.374,0.373,0.307,0.422,0.243,0.411,0.26,0.131,0.581,0.433,0.187,0.573,0.336,1.0,0.731,0.669,0.657,0.644,0.533,0.415,0.413,0.374,0.37,0.349,0.338,0.326,0.319,0.312,0.267,0.218,0.211,0.195,0.17]
|
JARVIS-DFT
|
JVASP-37051
|
Ti2GaFe
|
data_[Ti8Ga4Fe4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Ga 1.8100 1.3000 0.7600
Fe 1.8300 1.4000 0.8525
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.0790]
_cell_length_b [6.0790]
_cell_length_c [6.0790]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [Ti2GaFe]
_chemical_formula_sum '[Ti8 Ga4 Fe4]'
_cell_volume [224.6410]
_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
[
Ti Ti0 4 0.0000 0.0000 0.5000 1
Ti Ti1 4 0.2500 0.2500 0.2500 1
Ga Ga2 4 0.0000 0.0000 0.0000 1
Fe Fe3 4 0.2500 0.2500 0.7500 1
]
|
[0.467,0.854,0.677,0.282,0.553,0.746,0.916,0.916,0.327,0.768,0.579,-100,-100,-100,-100,-100,-100,-100,-100,-100,1.0,0.295,0.153,0.038,0.022,0.009,0.007,0.007,0.005,0.003,0.002,-100,-100,-100,-100,-100,-100,-100,-100,-100]
|
JARVIS-DFT
|
JVASP-28636
|
MoW(SeS)2
|
data_[Mo2W2Se4S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
W 2.3600 1.3500 0.7667
Se 2.5500 1.1500 1.0133
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.2574]
_cell_length_b [3.2574]
_cell_length_c [34.3478]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [MoW(SeS)2]
_chemical_formula_sum '[Mo2 W2 Se4 S4]'
_cell_volume [315.6174]
_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
[
Mo Mo0 1 0.0000 0.0000 0.0949 1
Mo Mo1 1 0.3333 0.6667 0.6567 1
W W2 1 0.0000 0.0000 0.4694 1
W W3 1 0.3333 0.6667 0.2819 1
Se Se4 1 0.0000 0.0000 0.2321 1
Se Se5 1 0.0000 0.0000 0.3316 1
Se Se6 1 0.0000 0.0000 0.6073 1
Se Se7 1 0.0000 0.0000 0.7061 1
S S8 1 0.3333 0.6667 0.0499 1
S S9 1 0.3333 0.6667 0.1399 1
S S10 1 0.3333 0.6667 0.4242 1
S S11 1 0.3333 0.6667 0.5147 1
]
|
[0.029,0.143,0.424,0.057,0.524,0.352,0.172,0.628,0.441,0.086,0.547,0.78,0.382,0.408,0.363,0.647,0.931,0.354,0.851,0.81,1.0,0.065,0.058,0.05,0.024,0.022,0.017,0.015,0.011,0.01,0.01,0.009,0.009,0.009,0.008,0.008,0.008,0.008,0.006,0.005]
|
JARVIS-DFT
|
JVASP-64985
|
Be2RuPb
|
data_[Be4Ru2Pb2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
Ru 2.2000 1.3000 0.6610
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [I-4m2]
_cell_length_a [3.6919]
_cell_length_b [3.6919]
_cell_length_c [8.1911]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [119]
_chemical_formula_structural [Be2RuPb]
_chemical_formula_sum '[Be4 Ru2 Pb2]'
_cell_volume [111.6443]
_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 0.7500 1
Ru Ru2 2 0.0000 0.0000 0.0000 1
Pb Pb3 2 0.0000 0.5000 0.2500 1
]
|
[0.294,0.456,0.457,0.632,0.549,0.964,0.735,0.76,0.491,0.88,0.689,0.923,0.241,0.988,0.804,0.382,0.873,0.965,0.972,0.606,1.0,0.671,0.32,0.251,0.196,0.165,0.161,0.149,0.135,0.101,0.097,0.088,0.079,0.079,0.064,0.055,0.05,0.04,0.04,0.032]
|
JARVIS-DFT
|
JVASP-37044
|
TiFe2As
|
data_[Ti4Fe8As4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Fe 1.8300 1.4000 0.8525
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.8026]
_cell_length_b [5.8026]
_cell_length_c [5.8026]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [TiFe2As]
_chemical_formula_sum '[Ti4 Fe8 As4]'
_cell_volume [195.3713]
_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
[
Ti Ti0 4 0.0000 0.0000 0.0000 1
Fe Fe1 8 0.2500 0.2500 0.2500 1
As As2 4 0.0000 0.0000 0.5000 1
]
|
[0.491,0.902,0.713,0.296,0.581,0.786,0.97,0.97,0.342,0.81,0.609,-100,-100,-100,-100,-100,-100,-100,-100,-100,1.0,0.299,0.151,0.039,0.022,0.01,0.008,0.008,0.001,0.001,0.0,-100,-100,-100,-100,-100,-100,-100,-100,-100]
|
JARVIS-DFT
|
JVASP-19857
|
ThN
|
data_[Th4N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.1839]
_cell_length_b [5.1839]
_cell_length_c [5.1839]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [ThN]
_chemical_formula_sum '[Th4 N4]'
_cell_volume [139.3047]
_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
[
Th Th0 4 0.0000 0.0000 0.5000 1
N N1 4 0.0000 0.0000 0.0000 1
]
|
[0.332,0.385,0.553,0.657,0.926,0.898,0.689,0.811,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,1.0,0.66,0.476,0.474,0.219,0.201,0.164,0.077,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100]
|
JARVIS-DFT
|
JVASP-97916
|
RbCrF5
|
data_[Rb4Cr4F20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Cr 1.6600 1.4000 0.9400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [5.5401]
_cell_length_b [7.7942]
_cell_length_c [9.6648]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [RbCrF5]
_chemical_formula_sum '[Rb4 Cr4 F20]'
_cell_volume [417.3314]
_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 2 0.0000 0.1224 0.4705 1
Rb Rb1 2 0.5000 0.3515 0.1528 1
Cr Cr2 2 0.0000 0.4226 0.8448 1
Cr Cr3 2 0.5000 0.1371 0.7296 1
F F4 4 0.2354 0.4711 0.4397 1
F F5 4 0.2472 0.3145 0.7285 1
F F6 4 0.2669 0.0250 0.2231 1
F F7 2 0.0000 0.2365 0.9531 1
F F8 2 0.0000 0.4039 0.2194 1
F F9 2 0.5000 0.1494 0.9142 1
F F10 2 0.5000 0.1651 0.5444 1
]
|
[0.272,0.328,0.456,0.274,0.3,0.359,0.438,0.436,0.333,0.413,0.442,0.571,0.241,0.643,0.496,0.434,0.621,0.498,0.548,0.573,1.0,0.842,0.551,0.547,0.44,0.31,0.285,0.28,0.252,0.198,0.188,0.182,0.178,0.167,0.165,0.148,0.134,0.122,0.112,0.108]
|
JARVIS-DFT
|
JVASP-39448
|
RuPbO3
|
data_[Ru1Pb1O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ru 2.2000 1.3000 0.6610
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 [3.9766]
_cell_length_b [3.9766]
_cell_length_c [3.9766]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [RuPbO3]
_chemical_formula_sum '[Ru1 Pb1 O3]'
_cell_volume [62.8826]
_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
[
Ru Ru0 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
]
|
[0.354,0.63,0.507,0.84,0.739,0.436,0.248,0.938,0.571,0.889,0.79,0.79,0.985,-100,-100,-100,-100,-100,-100,-100,1.0,0.403,0.275,0.177,0.172,0.102,0.089,0.06,0.051,0.036,0.028,0.028,0.015,-100,-100,-100,-100,-100,-100,-100]
|
JARVIS-DFT
|
JVASP-64005
|
BaNaSc
|
data_[Ba4Na4Sc4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Na 0.9300 1.8000 1.1600
Sc 1.3600 1.6000 0.8850
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [8.0694]
_cell_length_b [8.0694]
_cell_length_c [8.0694]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [BaNaSc]
_chemical_formula_sum '[Ba4 Na4 Sc4]'
_cell_volume [525.4414]
_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
Na Na1 4 0.2500 0.2500 0.2500 1
Sc Sc2 4 0.2500 0.2500 0.7500 1
]
|
[0.212,0.348,0.411,0.62,0.547,0.661,0.661,0.765,0.499,0.826,0.727,0.245,0.956,0.956,0.862,0.562,0.921,0.429,0.777,0.777,1.0,0.999,0.557,0.366,0.242,0.183,0.183,0.179,0.178,0.153,0.112,0.108,0.101,0.101,0.065,0.053,0.038,0.036,0.029,0.029]
|
JARVIS-DFT
|
JVASP-98615
|
Ca3La3(BO3)5
|
data_[Ca6La6B10O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
La 1.1000 1.9500 1.1720
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [10.5492]
_cell_length_b [10.5492]
_cell_length_c [6.3952]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [Ca3La3(BO3)5]
_chemical_formula_sum '[Ca6 La6 B10 O30]'
_cell_volume [616.3445]
_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 6 0.0536 0.5268 0.7618 1
La La1 6 0.1563 0.8437 0.0808 1
B B2 6 0.1991 0.3981 0.5472 1
B B3 2 0.0000 0.0000 0.2482 1
B B4 2 0.3333 0.6667 0.0988 1
O O5 12 0.0719 0.3734 0.4455 1
O O6 6 0.0756 0.1513 0.7412 1
O O7 6 0.1803 0.5902 0.0980 1
O O8 6 0.2270 0.4541 0.7454 1
]
|
[0.266,0.378,0.327,0.467,0.38,0.187,0.495,0.523,0.612,0.188,0.31,0.108,0.578,0.545,0.58,0.362,0.326,0.763,0.484,0.216,1.0,0.601,0.564,0.563,0.548,0.377,0.358,0.337,0.3,0.289,0.219,0.201,0.192,0.178,0.159,0.148,0.14,0.133,0.125,0.123]
|
JARVIS-DFT
|
JVASP-63915
|
Ba4TaCo
|
data_[Ba16Ta4Co4]
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
Co 1.8800 1.3500 0.7683
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [9.6913]
_cell_length_b [9.6913]
_cell_length_c [9.6913]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [Ba4TaCo]
_chemical_formula_sum '[Ba16 Ta4 Co4]'
_cell_volume [910.2267]
_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 16 0.1250 0.1250 0.3750 1
Ta Ta1 4 0.0000 0.0000 0.0000 1
Co Co2 4 0.2500 0.2500 0.7500 1
]
|
[0.34,0.355,0.543,0.543,0.594,0.289,0.837,0.837,0.708,0.176,0.699,0.968,0.968,0.51,0.976,0.412,0.203,0.878,0.812,0.671,1.0,0.443,0.359,0.359,0.31,0.225,0.225,0.225,0.182,0.127,0.126,0.124,0.124,0.097,0.079,0.062,0.058,0.05,0.048,0.042]
|
JARVIS-DFT
|
JVASP-64188
|
Ba4ZrCu
|
data_[Ba16Zr4Cu4]
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
Cu 1.9000 1.3500 0.8200
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [10.0105]
_cell_length_b [10.0105]
_cell_length_c [10.0105]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [Ba4ZrCu]
_chemical_formula_sum '[Ba16 Zr4 Cu4]'
_cell_volume [1003.1404]
_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 16 0.1249 0.3751 0.1249 1
Zr Zr1 4 0.0000 0.0000 0.0000 1
Cu Cu2 4 0.2500 0.2500 0.7500 1
]
|
[0.329,0.344,0.524,0.524,0.574,0.17,0.683,0.806,0.806,0.28,0.399,0.674,0.93,0.93,0.937,0.436,0.493,0.602,0.845,0.967,1.0,0.573,0.359,0.359,0.34,0.245,0.239,0.222,0.222,0.141,0.137,0.126,0.119,0.119,0.101,0.072,0.06,0.057,0.054,0.048]
|
JARVIS-DFT
|
JVASP-37189
|
Mn3Ga
|
data_[Mn12Ga4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.8775
Ga 1.8100 1.3000 0.7600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.7194]
_cell_length_b [5.7194]
_cell_length_c [5.7194]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Mn3Ga]
_chemical_formula_sum '[Mn12 Ga4]'
_cell_volume [187.0883]
_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
Mn Mn1 4 0.0000 0.0000 0.5000 1
Ga Ga2 4 0.0000 0.0000 0.0000 1
]
|
[0.498,0.918,0.725,0.3,0.59,0.348,0.8,0.824,0.988,0.988,0.619,-100,-100,-100,-100,-100,-100,-100,-100,-100,1.0,0.293,0.149,0.013,0.008,0.007,0.004,0.003,0.003,0.003,0.002,-100,-100,-100,-100,-100,-100,-100,-100,-100]
|
JARVIS-DFT
|
JVASP-14914
|
Si2Ru
|
data_[Si2Ru1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [2.8960]
_cell_length_b [2.8960]
_cell_length_c [5.2870]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Si2Ru]
_chemical_formula_sum '[Si2 Ru1]'
_cell_volume [44.3420]
_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
[
Si Si0 2 0.5000 0.5000 0.2788 1
Ru Ru1 1 0.0000 0.0000 0.0000 1
]
|
[0.186,0.393,0.517,0.491,0.923,0.529,0.84,0.783,0.715,0.977,0.343,0.576,0.968,0.745,0.684,0.377,0.793,0.632,0.886,0.831,1.0,0.927,0.793,0.483,0.29,0.264,0.193,0.161,0.155,0.111,0.107,0.103,0.093,0.092,0.076,0.049,0.047,0.046,0.023,0.019]
|
JARVIS-DFT
|
JVASP-98551
|
TmFeO3
|
data_[Tm6Fe6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3cm]
_cell_length_a [6.0559]
_cell_length_b [6.0559]
_cell_length_c [11.3437]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [185]
_chemical_formula_structural [TmFeO3]
_chemical_formula_sum '[Tm6 Fe6 O18]'
_cell_volume [360.2767]
_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
[
Tm Tm0 4 0.3333 0.6667 0.2308 1
Tm Tm1 2 0.0000 0.0000 0.2785 1
Fe Fe2 6 0.0000 0.3337 0.0011 1
O O3 6 0.0000 0.3040 0.1658 1
O O4 6 0.0000 0.3619 0.8372 1
O O5 4 0.3333 0.6667 0.0217 1
O O6 2 0.0000 0.0000 0.4778 1
]
|
[0.373,0.328,0.174,0.581,0.486,0.351,0.693,0.34,0.707,0.638,0.965,0.257,0.571,0.611,0.4,0.762,0.783,0.68,0.671,0.905,1.0,0.481,0.377,0.359,0.313,0.273,0.231,0.205,0.168,0.163,0.15,0.1,0.097,0.096,0.088,0.08,0.073,0.065,0.059,0.058]
|
JARVIS-DFT
|
JVASP-37049
|
Ti2GaNi
|
data_[Ti8Ga4Ni4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Ga 1.8100 1.3000 0.7600
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.1548]
_cell_length_b [6.1548]
_cell_length_c [6.1548]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [Ti2GaNi]
_chemical_formula_sum '[Ti8 Ga4 Ni4]'
_cell_volume [233.1502]
_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
[
Ti Ti0 4 0.0000 0.0000 0.0000 1
Ti Ti1 4 0.2500 0.2500 0.2500 1
Ga Ga2 4 0.2500 0.2500 0.7500 1
Ni Ni3 4 0.0000 0.0000 0.5000 1
]
|
[0.461,0.841,0.668,0.278,0.545,0.735,0.902,0.902,0.322,0.757,0.571,-100,-100,-100,-100,-100,-100,-100,-100,-100,1.0,0.298,0.154,0.044,0.025,0.011,0.008,0.008,0.002,0.001,0.001,-100,-100,-100,-100,-100,-100,-100,-100,-100]
|
JARVIS-DFT
|
JVASP-98038
|
La3CuSnS7
|
data_[La6Cu2Sn2S14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Cu 1.9000 1.3500 0.8200
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P6_3]
_cell_length_a [10.3394]
_cell_length_b [10.3394]
_cell_length_c [6.0801]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [La3CuSnS7]
_chemical_formula_sum '[La6 Cu2 Sn2 S14]'
_cell_volume [562.9023]
_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 6 0.1347 0.7780 0.7567 1
Cu Cu1 2 0.0000 0.0000 0.2189 1
Sn Sn2 2 0.3333 0.6667 0.3322 1
S S3 6 0.0886 0.5158 0.4990 1
S S4 6 0.0968 0.8447 0.2319 1
S S5 2 0.3333 0.6667 0.9411 1
]
|
[0.274,0.386,0.443,0.512,0.326,0.402,0.397,0.435,0.251,0.345,0.22,0.525,0.544,0.548,0.372,0.478,0.293,0.73,0.627,0.653,1.0,0.551,0.275,0.269,0.261,0.217,0.214,0.184,0.176,0.17,0.168,0.16,0.156,0.153,0.142,0.14,0.138,0.125,0.107,0.088]
|
JARVIS-DFT
|
JVASP-107773
|
Ca3CdO4
|
data_[Ca3Cd1O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Cd 1.6900 1.5500 1.0900
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.3940]
_cell_length_b [3.3940]
_cell_length_c [9.5533]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Ca3CdO4]
_chemical_formula_sum '[Ca3 Cd1 O4]'
_cell_volume [110.0450]
_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 2 0.5000 0.5000 0.2460 1
Ca Ca1 1 0.0000 0.0000 0.5000 1
Cd Cd2 1 0.0000 0.0000 0.0000 1
O O3 2 0.0000 0.0000 0.2511 1
O O4 1 0.5000 0.5000 0.0000 1
O O5 1 0.5000 0.5000 0.5000 1
]
|
[0.416,0.36,0.103,0.602,0.418,0.6,0.753,0.716,0.31,0.206,0.292,0.718,0.431,0.99,0.43,0.888,0.468,0.517,0.988,0.311,1.0,0.968,0.721,0.605,0.491,0.306,0.284,0.271,0.228,0.158,0.141,0.133,0.124,0.116,0.109,0.085,0.082,0.062,0.059,0.051]
|
JARVIS-DFT
|
JVASP-14789
|
NdTe
|
data_[Nd4Te4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.3591]
_cell_length_b [6.3591]
_cell_length_c [6.3591]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [NdTe]
_chemical_formula_sum '[Nd4 Te4]'
_cell_volume [257.1534]
_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
[
Nd Nd0 4 0.0000 0.0000 0.0000 1
Te Te1 4 0.0000 0.0000 0.5000 1
]
|
[0.312,0.446,0.73,0.552,0.81,0.645,0.962,0.269,0.527,0.709,0.868,0.868,-100,-100,-100,-100,-100,-100,-100,-100,1.0,0.765,0.354,0.275,0.26,0.129,0.084,0.011,0.006,0.003,0.002,0.002,-100,-100,-100,-100,-100,-100,-100,-100]
|
JARVIS-DFT
|
JVASP-88347
|
P6H24N6O19
|
data_[P18H72N18O57]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [15.2847]
_cell_length_b [15.2847]
_cell_length_c [7.5782]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [P6H24N6O19]
_chemical_formula_sum '[P18 H72 N18 O57]'
_cell_volume [1533.2383]
_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
[
P P0 18 0.0530 0.8494 0.0696 1
H H1 18 0.0041 0.1945 0.3484 1
H H2 18 0.0187 0.6240 0.2697 1
H H3 18 0.0611 0.5441 0.3189 1
H H4 18 0.0612 0.8222 0.4569 1
N N5 18 0.0551 0.8017 0.5900 1
O O6 18 0.0388 0.6120 0.6580 1
O O7 18 0.0595 0.1670 0.9263 1
O O8 18 0.0967 0.8858 0.2495 1
O O9 3 0.0000 -0.0000 0.5000 1
]
|
[0.15,0.236,0.344,0.378,0.224,0.272,0.353,0.329,0.259,0.327,0.391,0.477,0.301,0.678,0.517,0.474,0.573,0.442,0.602,0.602,1.0,0.596,0.469,0.344,0.296,0.218,0.181,0.152,0.149,0.106,0.091,0.08,0.076,0.066,0.061,0.06,0.057,0.053,0.05,0.05]
|
JARVIS-DFT
|
JVASP-50760
|
LiAgF2
|
data_[Li4Ag4F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ag 1.9300 1.6000 1.0867
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.9791]
_cell_length_b [2.8987]
_cell_length_c [6.1889]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LiAgF2]
_chemical_formula_sum '[Li4 Ag4 F8]'
_cell_volume [196.9610]
_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 4 0.1053 0.2500 0.9647 1
Ag Ag1 4 0.1191 0.7500 0.4860 1
F F2 4 0.0544 0.7500 0.1605 1
F F3 4 0.1916 0.7500 0.8088 1
]
|
[0.183,0.389,0.391,0.471,0.315,0.511,0.362,0.321,0.49,0.497,0.614,0.486,0.752,0.674,0.776,0.605,0.903,0.791,0.714,0.565,1.0,0.659,0.351,0.323,0.294,0.282,0.272,0.262,0.26,0.183,0.177,0.168,0.144,0.13,0.115,0.101,0.08,0.08,0.066,0.062]
|
JARVIS-DFT
|
JVASP-18944
|
LaAs
|
data_[La4As4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.1870]
_cell_length_b [6.1870]
_cell_length_c [6.1870]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [LaAs]
_chemical_formula_sum '[La4 As4]'
_cell_volume [236.8300]
_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
[
La La0 4 0.0000 0.0000 0.0000 1
As As1 4 0.0000 0.0000 0.5000 1
]
|
[0.321,0.459,0.753,0.568,0.836,0.277,0.664,0.996,0.542,0.731,0.897,0.897,-100,-100,-100,-100,-100,-100,-100,-100,1.0,0.756,0.344,0.269,0.254,0.145,0.125,0.084,0.072,0.03,0.022,0.022,-100,-100,-100,-100,-100,-100,-100,-100]
|
JARVIS-DFT
|
JVASP-49949
|
Ce2Nd2O7
|
data_[Ce16Nd16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Nd 1.1400 1.8500 1.2765
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [11.1066]
_cell_length_b [11.1066]
_cell_length_c [11.1066]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Ce2Nd2O7]
_chemical_formula_sum '[Ce16 Nd16 O56]'
_cell_volume [1370.0630]
_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
[
Ce Ce0 16 0.1250 0.1250 0.1250 1
Nd Nd1 16 0.1250 0.1250 0.6250 1
O O2 48 0.0000 0.0000 0.2223 1
O O3 8 0.0000 0.0000 0.5000 1
]
|
[0.309,0.514,0.609,0.358,0.827,0.952,0.853,0.639,0.75,0.391,0.47,0.47,0.769,0.252,0.442,0.716,0.716,0.296,0.66,0.66,1.0,0.506,0.452,0.329,0.181,0.151,0.135,0.098,0.075,0.007,0.003,0.003,0.002,0.001,0.001,0.001,0.001,0.001,0.001,0.001]
|
JARVIS-DFT
|
JVASP-64093
|
BaSrCd
|
data_[Ba4Sr4Cd4]
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
Cd 1.6900 1.5500 1.0900
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [8.0792]
_cell_length_b [8.0792]
_cell_length_c [8.0792]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [BaSrCd]
_chemical_formula_sum '[Ba4 Sr4 Cd4]'
_cell_volume [527.3662]
_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 0.2500 0.2500 0.7500 1
Cd Cd2 4 0.2500 0.2500 0.2500 1
]
|
[0.348,0.619,0.211,0.41,0.499,0.825,0.726,0.546,0.661,0.661,0.764,0.244,0.92,0.955,0.955,0.861,0.561,0.429,0.776,0.776,1.0,0.377,0.366,0.205,0.182,0.161,0.116,0.089,0.067,0.067,0.066,0.056,0.041,0.037,0.037,0.024,0.023,0.017,0.01,0.01]
|
JARVIS-DFT
|
JVASP-37031
|
TiFe2Sb
|
data_[Ti4Fe8Sb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Fe 1.8300 1.4000 0.8525
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.0421]
_cell_length_b [6.0421]
_cell_length_c [6.0421]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [TiFe2Sb]
_chemical_formula_sum '[Ti4 Fe8 Sb4]'
_cell_volume [220.5810]
_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
[
Ti Ti0 4 0.0000 0.0000 0.0000 1
Fe Fe1 8 0.2500 0.2500 0.2500 1
Sb Sb2 4 0.0000 0.0000 0.5000 1
]
|
[0.47,0.86,0.284,0.682,0.556,0.329,0.751,0.923,0.923,0.773,0.583,-100,-100,-100,-100,-100,-100,-100,-100,-100,1.0,0.304,0.168,0.155,0.085,0.041,0.036,0.028,0.028,0.016,0.012,-100,-100,-100,-100,-100,-100,-100,-100,-100]
|
JARVIS-DFT
|
JVASP-16080
|
Mn
|
data_[Mn4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.8775
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [3.4991]
_cell_length_b [3.4991]
_cell_length_c [3.4991]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Mn]
_chemical_formula_sum '[Mn4]'
_cell_volume [42.8437]
_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 4 0.0000 0.0000 0.0000 1
]
|
[0.499,0.581,0.857,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,1.0,0.458,0.259,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100]
|
JARVIS-DFT
|
JVASP-98226
|
RbBi
|
data_[Rb16Bi16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Bi 2.0200 1.6000 1.0350
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [14.8067]
_cell_length_b [7.5089]
_cell_length_c [13.9481]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.7038]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [RbBi]
_chemical_formula_sum '[Rb16 Bi16]'
_cell_volume [1419.9450]
_cell_formula_units_Z [16]
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 4 0.1194 0.1299 0.1406 1
Rb Rb1 4 0.1524 0.6315 0.9498 1
Rb Rb2 4 0.3444 0.5754 0.3116 1
Rb Rb3 4 0.3942 0.1986 0.5335 1
Bi Bi4 4 0.0718 0.6458 0.1831 1
Bi Bi5 4 0.1099 0.1172 0.8656 1
Bi Bi6 4 0.3940 0.0658 0.2698 1
Bi Bi7 4 0.4228 0.7034 0.6152 1
]
|
[0.292,0.314,0.326,0.203,0.145,0.285,0.396,0.188,0.296,0.353,0.154,0.301,0.231,0.419,0.33,0.21,0.164,0.339,0.344,0.335,1.0,0.873,0.753,0.722,0.684,0.678,0.631,0.631,0.574,0.499,0.476,0.469,0.466,0.434,0.38,0.37,0.359,0.343,0.263,0.202]
|
JARVIS-DFT
|
JVASP-14830
|
W
|
data_[W2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
W 2.3600 1.3500 0.7667
]
_symmetry_space_group_name_H-M [Im-3m]
_cell_length_a [3.1850]
_cell_length_b [3.1850]
_cell_length_c [3.1850]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [229]
_chemical_formula_structural [W]
_chemical_formula_sum '[W2]'
_cell_volume [32.3104]
_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
[
W W0 2 0.0000 0.0000 0.0000 1
]
|
[0.445,0.808,0.643,0.96,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,1.0,0.352,0.172,0.115,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100,-100]
|
JARVIS-DFT
|
JVASP-97854
|
AgNO3
|
data_[Ag2N2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.5719]
_cell_length_b [4.6864]
_cell_length_c [6.3199]
_cell_angle_alpha [102.6231]
_cell_angle_beta [94.4789]
_cell_angle_gamma [109.6886]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [AgNO3]
_chemical_formula_sum '[Ag2 N2 O6]'
_cell_volume [122.7034]
_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
[
Ag Ag0 1 0.5096 0.3521 0.8877 1
Ag Ag1 1 0.8726 0.3581 0.4181 1
N N2 1 0.2650 0.8065 0.1859 1
N N3 1 0.6757 0.9988 0.6456 1
O O4 1 0.1117 0.9298 0.3073 1
O O5 1 0.1838 0.5065 0.1319 1
O O6 1 0.5019 0.7352 0.5633 1
O O7 1 0.5090 0.9687 0.1194 1
O O8 1 0.9296 0.6518 0.7638 1
O O9 1 0.9887 0.9662 0.7985 1
]
|
[0.306,0.349,0.321,0.232,0.297,0.379,0.442,0.326,0.261,0.452,0.461,0.472,0.262,0.469,0.475,0.44,0.44,0.515,0.502,0.232,1.0,0.791,0.776,0.76,0.708,0.482,0.397,0.392,0.37,0.318,0.29,0.285,0.269,0.234,0.234,0.231,0.216,0.188,0.188,0.175]
|
JARVIS-DFT
|
JVASP-97337
|
Na3Hg2
|
data_[Na12Hg8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [8.4493]
_cell_length_b [8.4493]
_cell_length_c [7.7460]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [Na3Hg2]
_chemical_formula_sum '[Na12 Hg8]'
_cell_volume [552.9978]
_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 0.0000 0.5000 0.2500 1
Na Na1 4 0.1405 0.1405 0.0000 1
Na Na2 4 0.1975 0.1975 0.5000 1
Hg Hg3 8 0.1305 0.8695 0.3014 1
]
|
[0.262,0.368,0.165,0.373,0.255,0.404,0.427,0.517,0.476,0.172,0.503,0.456,0.734,0.734,0.546,0.711,0.531,0.638,0.422,0.758,1.0,0.913,0.643,0.412,0.345,0.272,0.269,0.252,0.244,0.239,0.23,0.218,0.181,0.181,0.167,0.159,0.156,0.156,0.151,0.14]
|
JARVIS-DFT
|
JVASP-37191
|
Mn2SnRu
|
data_[Mn8Sn4Ru4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.8775
Sn 1.9600 1.4500 0.8300
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.1708]
_cell_length_b [6.1708]
_cell_length_c [6.1708]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [Mn2SnRu]
_chemical_formula_sum '[Mn8 Sn4 Ru4]'
_cell_volume [234.9751]
_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 4 0.0000 0.0000 0.5000 1
Mn Mn1 4 0.2500 0.2500 0.2500 1
Sn Sn2 4 0.0000 0.0000 0.0000 1
Ru Ru3 4 0.2500 0.2500 0.7500 1
]
|
[0.46,0.839,0.666,0.278,0.999,0.544,0.733,0.9,0.9,0.322,0.755,0.57,-100,-100,-100,-100,-100,-100,-100,-100,1.0,0.327,0.163,0.14,0.109,0.077,0.035,0.029,0.029,0.003,0.002,0.001,-100,-100,-100,-100,-100,-100,-100,-100]
|
JARVIS-DFT
|
JVASP-15260
|
Li2GaPt
|
data_[Li8Ga4Pt4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ga 1.8100 1.3000 0.7600
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.0461]
_cell_length_b [6.0461]
_cell_length_c [6.0461]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [Li2GaPt]
_chemical_formula_sum '[Li8 Ga4 Pt4]'
_cell_volume [221.0211]
_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 4 0.0000 0.0000 0.0000 1
Li Li1 4 0.2500 0.2500 0.7500 1
Ga Ga2 4 0.2500 0.2500 0.2500 1
Pt Pt3 4 0.0000 0.0000 0.5000 1
]
|
[0.284,0.47,0.556,0.859,0.75,0.328,0.922,0.922,0.681,0.773,0.582,-100,-100,-100,-100,-100,-100,-100,-100,-100,1.0,0.764,0.492,0.259,0.201,0.182,0.155,0.155,0.127,0.069,0.052,-100,-100,-100,-100,-100,-100,-100,-100,-100]
|
JARVIS-DFT
|
JVASP-37104
|
Sc2MnGe
|
data_[Sc8Mn4Ge4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Mn 1.5500 1.4000 0.8775
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.4105]
_cell_length_b [6.4105]
_cell_length_c [6.4105]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [Sc2MnGe]
_chemical_formula_sum '[Sc8 Mn4 Ge4]'
_cell_volume [263.4360]
_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 0.0000 0.0000 0.0000 1
Sc Sc1 4 0.2500 0.2500 0.2500 1
Mn Mn2 4 0.0000 0.0000 0.5000 1
Ge Ge3 4 0.2500 0.2500 0.7500 1
]
|
[0.442,0.802,0.639,0.953,0.267,0.522,0.703,0.859,0.859,0.309,0.723,0.547,-100,-100,-100,-100,-100,-100,-100,-100,1.0,0.304,0.157,0.094,0.052,0.03,0.013,0.01,0.01,0.009,0.005,0.003,-100,-100,-100,-100,-100,-100,-100,-100]
|
JARVIS-DFT
|
JVASP-36885
|
TlCoF3
|
data_[Tl1Co1F3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Co 1.8800 1.3500 0.7683
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.1392]
_cell_length_b [4.1392]
_cell_length_c [4.1392]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [TlCoF3]
_chemical_formula_sum '[Tl1 Co1 F3]'
_cell_volume [70.9182]
_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
[
Tl Tl0 1 0.0000 0.0000 0.0000 1
Co Co1 1 0.5000 0.5000 0.5000 1
F F2 3 0.0000 0.5000 0.5000 1
]
|
[0.339,0.603,0.486,0.239,0.418,0.982,0.706,0.802,0.547,0.848,0.755,0.755,0.893,0.937,-100,-100,-100,-100,-100,-100,1.0,0.407,0.325,0.263,0.252,0.216,0.202,0.176,0.138,0.09,0.073,0.073,0.067,0.035,-100,-100,-100,-100,-100,-100]
|
JARVIS-DFT
|
JVASP-11958
|
Al9Co2
|
data_[Al18Co4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Co 1.8800 1.3500 0.7683
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.2259]
_cell_length_b [6.3042]
_cell_length_c [8.5793]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.6759]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Al9Co2]
_chemical_formula_sum '[Al18 Co4]'
_cell_volume [335.6093]
_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
[
Al Al0 4 0.0877 0.2080 0.7277 1
Al Al1 4 0.2170 0.6164 0.0454 1
Al Al2 4 0.3900 0.1904 0.9971 1
Al Al3 4 0.4050 0.5302 0.7695 1
Al Al4 2 0.0000 0.0000 0.0000 1
Co Co5 4 0.2635 0.6201 0.3336 1
]
|
[0.486,0.444,0.223,0.518,0.513,0.513,0.433,0.506,0.518,0.257,0.494,0.245,0.476,0.194,0.418,0.28,0.462,0.497,0.27,0.336,1.0,0.956,0.88,0.88,0.836,0.829,0.828,0.792,0.755,0.713,0.671,0.637,0.597,0.575,0.57,0.558,0.482,0.472,0.407,0.403]
|
JARVIS-DFT
|
JVASP-36782
|
MnAgO2
|
data_[Mn2Ag2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.8775
Ag 1.9300 1.6000 1.0867
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.5433]
_cell_length_b [2.9200]
_cell_length_c [6.3961]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.5175]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [MnAgO2]
_chemical_formula_sum '[Mn2 Ag2 O4]'
_cell_volume [101.0683]
_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
[
Mn Mn0 2 0.0000 0.5000 0.0000 1
Ag Ag1 2 0.0000 0.0000 0.5000 1
O O2 4 0.1011 0.0000 0.8362 1
]
|
[0.405,0.318,0.368,0.436,0.597,0.659,0.388,0.667,0.434,0.546,0.158,0.368,0.725,0.767,0.819,0.708,0.687,0.792,0.938,0.658,1.0,0.761,0.706,0.525,0.384,0.289,0.265,0.261,0.259,0.248,0.207,0.137,0.127,0.121,0.118,0.114,0.113,0.103,0.091,0.089]
|
JARVIS-DFT
|
JVASP-97988
|
HoMn12
|
data_[Ho2Mn24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Mn 1.5500 1.4000 0.8775
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [8.2385]
_cell_length_b [8.2385]
_cell_length_c [4.5524]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [HoMn12]
_chemical_formula_sum '[Ho2 Mn24]'
_cell_volume [308.9887]
_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
[
Ho Ho0 2 0.0000 0.0000 0.0000 1
Mn Mn1 8 0.0000 0.2258 0.5000 1
Mn Mn2 8 0.0000 0.3644 0.0000 1
Mn Mn3 8 0.2500 0.2500 0.2500 1
]
|
[0.493,0.506,0.488,0.425,0.347,0.835,0.566,0.901,0.44,0.91,0.382,0.724,0.888,0.714,0.735,0.248,0.341,0.52,0.594,0.55,1.0,0.697,0.572,0.456,0.456,0.193,0.177,0.172,0.166,0.16,0.147,0.122,0.116,0.107,0.101,0.093,0.091,0.086,0.085,0.082]
|
JARVIS-DFT
|
JVASP-37057
|
Ti2InNi
|
data_[Ti8In4Ni4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
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 [6.3838]
_cell_length_b [6.3838]
_cell_length_c [6.3838]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [Ti2InNi]
_chemical_formula_sum '[Ti8 In4 Ni4]'
_cell_volume [260.1542]
_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
[
Ti Ti0 4 0.0000 0.0000 0.5000 1
Ti Ti1 4 0.2500 0.2500 0.2500 1
In In2 4 0.0000 0.0000 0.0000 1
Ni Ni3 4 0.2500 0.2500 0.7500 1
]
|
[0.444,0.806,0.268,0.642,0.958,0.525,0.311,0.706,0.864,0.864,0.726,0.55,-100,-100,-100,-100,-100,-100,-100,-100,1.0,0.307,0.164,0.158,0.096,0.086,0.045,0.036,0.027,0.027,0.017,0.013,-100,-100,-100,-100,-100,-100,-100,-100]
|
JARVIS-DFT
|
JVASP-36857
|
MnAuO2
|
data_[Mn2Au2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.8775
Au 2.5400 1.3500 1.0700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.5958]
_cell_length_b [2.9495]
_cell_length_c [6.3370]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.5007]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [MnAuO2]
_chemical_formula_sum '[Mn2 Au2 O4]'
_cell_volume [101.7005]
_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
[
Mn Mn0 2 0.0000 0.5000 0.0000 1
Au Au1 2 0.0000 0.0000 0.5000 1
O O2 4 0.0996 0.0000 0.8357 1
]
|
[0.401,0.16,0.322,0.366,0.435,0.384,0.597,0.43,0.652,0.364,0.673,0.551,0.723,0.537,0.759,0.49,0.811,0.478,0.787,0.7,1.0,0.93,0.757,0.677,0.608,0.483,0.367,0.308,0.287,0.262,0.251,0.228,0.15,0.147,0.142,0.132,0.131,0.125,0.123,0.115]
|
JARVIS-DFT
|
JVASP-39364
|
Ni3Hg
|
data_[Ni3Hg1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.7516]
_cell_length_b [3.7516]
_cell_length_c [3.7516]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [Ni3Hg]
_chemical_formula_sum '[Ni3 Hg1]'
_cell_volume [52.8023]
_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
Hg Hg1 1 0.0000 0.0000 0.0000 1
]
|
[0.463,0.539,0.264,0.955,0.375,0.79,0.608,0.672,0.846,0.846,0.901,-100,-100,-100,-100,-100,-100,-100,-100,-100,1.0,0.479,0.366,0.361,0.311,0.296,0.169,0.127,0.086,0.086,0.06,-100,-100,-100,-100,-100,-100,-100,-100,-100]
|
JARVIS-DFT
|
JVASP-98439
|
CdH4S2O5
|
data_[Cd4H16S8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.6314]
_cell_length_b [7.1483]
_cell_length_c [14.1002]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.1618]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CdH4S2O5]
_chemical_formula_sum '[Cd4 H16 S8 O20]'
_cell_volume [556.8609]
_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
[
Cd Cd0 4 0.3726 0.6694 0.8181 1
H H1 4 0.1173 0.1353 0.5826 1
H H2 4 0.1645 0.6411 0.4635 1
H H3 4 0.2456 0.6617 0.0166 1
H H4 4 0.2831 0.1249 0.5051 1
S S5 4 0.1965 0.1775 0.8410 1
S S6 4 0.4868 0.5266 0.6646 1
O O7 4 0.0523 0.1958 0.7421 1
O O8 4 0.0728 0.0793 0.9084 1
O O9 4 0.1925 0.7244 0.9537 1
O O10 4 0.2742 0.0845 0.5718 1
O O11 4 0.2841 0.1362 0.3804 1
]
|
[0.25,0.286,0.142,0.248,0.307,0.178,0.338,0.387,0.407,0.388,0.467,0.416,0.198,0.494,0.437,0.475,0.459,0.557,0.457,0.206,1.0,0.964,0.891,0.45,0.368,0.36,0.315,0.314,0.262,0.238,0.223,0.215,0.193,0.179,0.165,0.16,0.157,0.151,0.147,0.146]
|
JARVIS-DFT
|
JVASP-1750
|
ErSbPd
|
data_[Er4Sb4Pd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Sb 2.0500 1.4500 0.8300
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.5518]
_cell_length_b [6.5518]
_cell_length_c [6.5518]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [ErSbPd]
_chemical_formula_sum '[Er4 Sb4 Pd4]'
_cell_volume [281.2436]
_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 0.0000 0.0000 1
Sb Sb1 4 0.0000 0.0000 0.5000 1
Pd Pd2 4 0.2500 0.2500 0.7500 1
]
|
[0.432,0.782,0.302,0.261,0.624,0.927,0.51,0.706,0.535,0.998,0.998,0.686,0.98,0.838,0.838,-100,-100,-100,-100,-100,1.0,0.343,0.26,0.22,0.17,0.109,0.109,0.097,0.074,0.05,0.05,0.045,0.034,0.033,0.033,-100,-100,-100,-100,-100]
|
JARVIS-DFT
|
JVASP-64907
|
Be2TlIr
|
data_[Be4Tl2Ir2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
Tl 1.6200 1.9000 1.3325
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [I-4m2]
_cell_length_a [3.6664]
_cell_length_b [3.6664]
_cell_length_c [8.1898]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [119]
_chemical_formula_structural [Be2TlIr]
_chemical_formula_sum '[Be4 Tl2 Ir2]'
_cell_volume [110.0911]
_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 0.7500 1
Tl Tl2 2 0.0000 0.0000 0.0000 1
Ir Ir3 2 0.0000 0.5000 0.2500 1
]
|
[0.296,0.458,0.458,0.637,0.553,0.971,0.764,0.739,0.492,0.881,0.69,0.927,0.994,0.811,0.881,0.972,0.972,0.241,0.384,0.61,1.0,0.725,0.321,0.249,0.212,0.179,0.163,0.16,0.149,0.111,0.098,0.087,0.086,0.069,0.049,0.04,0.04,0.001,0.0,0.0]
|
JARVIS-DFT
|
JVASP-64429
|
Ba4LiSn
|
data_[Ba16Li4Sn4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Li 0.9800 1.4500 0.9000
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [10.1765]
_cell_length_b [10.1765]
_cell_length_c [10.1765]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [Ba4LiSn]
_chemical_formula_sum '[Ba16 Li4 Sn4]'
_cell_volume [1053.8889]
_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 16 0.1267 0.1267 0.3733 1
Li Li1 4 0.2500 0.2500 0.7500 1
Sn Sn2 4 0.0000 0.0000 0.0000 1
]
|
[0.323,0.338,0.168,0.515,0.515,0.564,0.67,0.791,0.791,0.392,0.662,0.911,0.911,0.428,0.918,0.592,0.275,0.194,0.728,0.728,1.0,0.657,0.469,0.366,0.366,0.342,0.276,0.24,0.24,0.181,0.132,0.127,0.127,0.123,0.116,0.104,0.091,0.07,0.057,0.057]
|
JARVIS-DFT
|
JVASP-91700
|
B2CN
|
data_[B4C2N2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pmma]
_cell_length_a [2.5114]
_cell_length_b [2.5526]
_cell_length_c [7.9032]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [B2CN]
_chemical_formula_sum '[B4 C2 N2]'
_cell_volume [50.6647]
_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
[
B B0 2 0.2500 0.0000 0.1881 1
B B1 2 0.2500 0.5000 0.5850 1
C C2 2 0.2500 0.5000 0.0518 1
N N3 2 0.2500 0.0000 0.6950 1
]
|
[0.468,0.474,0.79,0.996,0.378,0.826,0.842,0.124,0.919,0.418,0.915,0.25,0.411,0.778,0.582,0.902,0.558,0.391,0.937,0.952,1.0,0.906,0.506,0.15,0.148,0.121,0.115,0.083,0.076,0.07,0.07,0.066,0.044,0.025,0.02,0.013,0.011,0.011,0.007,0.007]
|
JARVIS-DFT
|
JVASP-37039
|
Ti3Sn
|
data_[Ti12Sn4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.5795]
_cell_length_b [6.5795]
_cell_length_c [6.5795]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Ti3Sn]
_chemical_formula_sum '[Ti12 Sn4]'
_cell_volume [284.8240]
_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
[
Ti Ti0 8 0.2500 0.2500 0.2500 1
Ti Ti1 4 0.0000 0.0000 0.0000 1
Sn Sn2 4 0.0000 0.0000 0.5000 1
]
|
[0.43,0.778,0.26,0.621,0.508,0.923,0.301,0.683,0.702,0.975,0.833,0.833,0.532,0.993,0.993,-100,-100,-100,-100,-100,1.0,0.327,0.182,0.164,0.107,0.103,0.097,0.049,0.045,0.044,0.04,0.04,0.032,0.027,0.027,-100,-100,-100,-100,-100]
|
JARVIS-DFT
|
JVASP-36853
|
MnAuO2
|
data_[Mn3Au3O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.8775
Au 2.5400 1.3500 1.0700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.0811]
_cell_length_b [3.0811]
_cell_length_c [18.3897]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [MnAuO2]
_chemical_formula_sum '[Mn3 Au3 O6]'
_cell_volume [151.1860]
_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
[
Mn Mn0 3 -0.0000 -0.0000 0.5000 1
Au Au1 3 0.0000 0.0000 0.0000 1
O O2 6 0.0000 0.0000 0.1127 1
]
|
[0.389,0.161,0.434,0.324,0.377,0.584,0.757,0.667,0.68,0.54,0.794,0.465,0.69,0.862,0.932,0.822,0.493,0.908,0.671,0.787,1.0,0.552,0.552,0.456,0.452,0.357,0.25,0.243,0.216,0.137,0.123,0.12,0.102,0.091,0.091,0.09,0.079,0.071,0.057,0.054]
|
JARVIS-DFT
|
JVASP-64784
|
Ba4NiBr
|
data_[Ba16Ni4Br4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ni 1.9100 1.3500 0.7400
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [11.4651]
_cell_length_b [11.4651]
_cell_length_c [11.4651]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [Ba4NiBr]
_chemical_formula_sum '[Ba16 Ni4 Br4]'
_cell_volume [1507.0645]
_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 16 0.1252 0.1252 0.3748 1
Ni Ni1 4 0.0000 0.0000 0.0000 1
Br Br2 4 0.2500 0.2500 0.7500 1
]
|
[0.286,0.299,0.454,0.454,0.497,0.149,0.589,0.691,0.691,0.347,0.581,0.791,0.791,0.916,0.244,0.797,0.979,0.979,0.985,0.985,1.0,0.609,0.383,0.383,0.372,0.282,0.276,0.246,0.246,0.161,0.138,0.128,0.128,0.127,0.122,0.113,0.097,0.097,0.09,0.09]
|
JARVIS-DFT
|
JVASP-36850
|
MnAgO2
|
data_[Mn3Ag3O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.8775
Ag 1.9300 1.6000 1.0867
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.0456]
_cell_length_b [3.0456]
_cell_length_c [18.6814]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [MnAgO2]
_chemical_formula_sum '[Mn3 Ag3 O6]'
_cell_volume [150.0670]
_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
[
Mn Mn0 3 -0.0000 -0.0000 0.5000 1
Ag Ag1 3 0.0000 0.0000 0.0000 1
O O2 6 0.0000 0.0000 0.8869 1
]
|
[0.393,0.436,0.319,0.581,0.382,0.676,0.675,0.762,0.158,0.804,0.937,0.831,0.897,0.539,0.66,0.484,0.864,0.797,0.698,0.726,1.0,0.467,0.461,0.377,0.241,0.24,0.22,0.211,0.119,0.108,0.085,0.069,0.058,0.055,0.052,0.047,0.043,0.023,0.022,0.018]
|
JARVIS-DFT
|
JVASP-64047
|
Ba4LaTc
|
data_[Ba16La4Tc4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
La 1.1000 1.9500 1.1720
Tc 1.9000 1.3500 0.7417
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [9.7401]
_cell_length_b [9.7401]
_cell_length_c [9.7401]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [Ba4LaTc]
_chemical_formula_sum '[Ba16 La4 Tc4]'
_cell_volume [924.0470]
_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 16 0.1240 0.1240 0.6240 1
La La1 4 0.0000 0.0000 0.0000 1
Tc Tc2 4 0.2500 0.2500 0.2500 1
]
|
[0.338,0.354,0.54,0.54,0.591,0.287,0.832,0.832,0.704,0.695,0.962,0.962,0.507,0.175,0.97,0.41,0.873,0.807,0.668,0.448,1.0,0.442,0.359,0.359,0.32,0.231,0.223,0.223,0.181,0.125,0.122,0.122,0.098,0.081,0.078,0.066,0.051,0.048,0.043,0.025]
|
JARVIS-DFT
|
JVASP-28962
|
TeMoWSe2S
|
data_[Te2Mo2W2Se4S2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
Mo 2.1600 1.4500 0.7750
W 2.3600 1.3500 0.7667
Se 2.5500 1.1500 1.0133
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.3522]
_cell_length_b [3.3522]
_cell_length_c [37.9021]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [TeMoWSe2S]
_chemical_formula_sum '[Te2 Mo2 W2 Se4 S2]'
_cell_volume [368.8600]
_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
[
Te Te0 1 0.3333 0.6667 0.6072 1
Te Te1 1 0.3333 0.6667 0.7078 1
Mo Mo2 1 0.3333 0.6667 0.4696 1
Mo Mo3 1 0.6667 0.3333 0.2818 1
W W4 1 0.3333 0.6667 0.0939 1
W W5 1 0.6667 0.3333 0.6576 1
Se Se6 1 0.3333 0.6667 0.2378 1
Se Se7 1 0.3333 0.6667 0.3258 1
Se Se8 1 0.6667 0.3333 0.4256 1
Se Se9 1 0.6667 0.3333 0.5136 1
S S10 1 0.6667 0.3333 0.0538 1
S S11 1 0.6667 0.3333 0.1342 1
]
|
[0.026,0.052,0.13,0.403,0.078,0.489,0.342,0.609,0.367,0.509,0.156,0.434,0.75,0.378,0.864,0.625,0.809,0.346,0.562,0.671,1.0,0.343,0.108,0.094,0.056,0.052,0.038,0.027,0.017,0.017,0.016,0.015,0.015,0.015,0.015,0.012,0.012,0.01,0.009,0.008]
|
JARVIS-DFT
|
JVASP-107737
|
Ti4CuAg
|
data_[Ti4Cu1Ag1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Cu 1.9000 1.3500 0.8200
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [2.9214]
_cell_length_b [2.9214]
_cell_length_c [11.3559]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Ti4CuAg]
_chemical_formula_sum '[Ti4 Cu1 Ag1]'
_cell_volume [96.9159]
_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 2 0.0000 0.0000 0.3471 1
Ti Ti1 2 0.5000 0.5000 0.1823 1
Cu Cu2 1 0.5000 0.5000 0.5000 1
Ag Ag3 1 0.0000 0.0000 0.0000 1
]
|
[0.433,0.487,0.858,0.745,0.173,0.534,0.708,0.351,0.929,0.927,0.087,0.384,0.52,0.35,0.566,0.611,0.673,0.441,0.825,0.732,1.0,0.363,0.23,0.157,0.124,0.116,0.109,0.105,0.083,0.068,0.058,0.057,0.035,0.032,0.03,0.026,0.025,0.023,0.022,0.019]
|
JARVIS-DFT
|
JVASP-323
|
TiS2
|
data_[Ti1S2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.4132]
_cell_length_b [3.4132]
_cell_length_c [5.7169]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [TiS2]
_chemical_formula_sum '[Ti1 S2]'
_cell_volume [57.6789]
_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
S S1 2 0.3333 0.6667 0.2484 1
]
|
[0.379,0.172,0.49,0.597,0.639,0.994,0.724,0.993,0.799,0.625,0.918,0.725,0.83,0.336,0.53,0.348,0.705,0.942,0.818,0.699,1.0,0.545,0.536,0.279,0.194,0.129,0.127,0.111,0.11,0.088,0.067,0.049,0.031,0.025,0.022,0.014,0.008,0.005,0.003,0.003]
|
JARVIS-DFT
|
JVASP-63958
|
Ba4BiPd
|
data_[Ba16Bi4Pd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Bi 2.0200 1.6000 1.0350
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [9.8097]
_cell_length_b [9.8097]
_cell_length_c [9.8097]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [Ba4BiPd]
_chemical_formula_sum '[Ba16 Bi4 Pd4]'
_cell_volume [944.0000]
_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 16 0.1248 0.3752 0.1248 1
Bi Bi1 4 0.2500 0.2500 0.7500 1
Pd Pd2 4 0.0000 0.0000 0.0000 1
]
|
[0.336,0.536,0.536,0.351,0.285,0.587,0.825,0.825,0.698,0.503,0.689,0.953,0.953,0.8,0.961,0.662,0.866,0.174,0.929,0.929,1.0,0.365,0.365,0.353,0.309,0.306,0.232,0.232,0.146,0.137,0.129,0.128,0.128,0.07,0.063,0.061,0.05,0.042,0.036,0.036]
|
JARVIS-DFT
|
JVASP-64379
|
Ba4TlTe
|
data_[Ba16Tl4Te4]
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
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [10.0610]
_cell_length_b [10.0610]
_cell_length_c [10.0610]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [Ba4TlTe]
_chemical_formula_sum '[Ba16 Tl4 Te4]'
_cell_volume [1018.4055]
_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 16 0.1241 0.3759 0.1241 1
Tl Tl1 4 0.0000 0.0000 0.0000 1
Te Te2 4 0.2500 0.2500 0.7500 1
]
|
[0.327,0.521,0.521,0.342,0.278,0.571,0.801,0.801,0.679,0.49,0.67,0.924,0.924,0.778,0.644,0.931,0.84,0.901,0.901,0.397,1.0,0.37,0.37,0.344,0.321,0.311,0.233,0.233,0.144,0.143,0.131,0.126,0.126,0.073,0.064,0.061,0.05,0.037,0.037,0.025]
|
JARVIS-DFT
|
JVASP-64528
|
Ba4LiPb
|
data_[Ba16Li4Pb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Li 0.9800 1.4500 0.9000
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [10.2529]
_cell_length_b [10.2529]
_cell_length_c [10.2529]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [Ba4LiPb]
_chemical_formula_sum '[Ba16 Li4 Pb4]'
_cell_volume [1077.8107]
_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 16 0.1266 0.1266 0.3734 1
Li Li1 4 0.2500 0.2500 0.7500 1
Pb Pb2 4 0.0000 0.0000 0.0000 1
]
|
[0.321,0.336,0.511,0.511,0.559,0.166,0.784,0.784,0.665,0.273,0.192,0.656,0.903,0.903,0.437,0.91,0.48,0.389,0.425,0.587,1.0,0.498,0.37,0.37,0.305,0.296,0.243,0.243,0.212,0.171,0.154,0.134,0.128,0.128,0.103,0.089,0.08,0.079,0.073,0.068]
|
JARVIS-DFT
|
JVASP-38289
|
RbSrO3
|
data_[Rb1Sr1O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Sr 0.9500 2.0000 1.3200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.7906]
_cell_length_b [4.7906]
_cell_length_c [4.7906]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [RbSrO3]
_chemical_formula_sum '[Rb1 Sr1 O3]'
_cell_volume [109.9445]
_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
Sr Sr1 1 0.5000 0.5000 0.5000 1
O O2 3 0.0000 0.5000 0.5000 1
]
|
[0.292,0.516,0.417,0.602,0.823,0.68,0.957,0.957,0.753,0.36,0.89,0.206,0.717,0.469,0.641,0.641,0.99,0.924,0.924,0.788,1.0,0.43,0.392,0.25,0.223,0.192,0.117,0.117,0.081,0.038,0.037,0.019,0.008,0.007,0.003,0.003,0.003,0.001,0.001,0.001]
|
JARVIS-DFT
|
JVASP-37300
|
SrCaO3
|
data_[Sr1Ca1O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ca 1.0000 1.8000 1.1400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.3468]
_cell_length_b [4.3468]
_cell_length_c [4.3468]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [SrCaO3]
_chemical_formula_sum '[Sr1 Ca1 O3]'
_cell_volume [82.1298]
_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
[
Sr Sr0 1 0.0000 0.0000 0.0000 1
Ca Ca1 1 0.5000 0.5000 0.5000 1
O O2 3 0.0000 0.5000 0.5000 1
]
|
[0.323,0.462,0.572,0.398,0.669,0.924,0.758,0.842,0.801,0.227,0.519,0.714,0.714,0.883,-100,-100,-100,-100,-100,-100,1.0,0.455,0.4,0.272,0.269,0.204,0.173,0.085,0.084,0.062,0.043,0.026,0.026,0.013,-100,-100,-100,-100,-100,-100]
|
JARVIS-DFT
|
JVASP-38181
|
KInO3
|
data_[K1In1O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
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 [4.2703]
_cell_length_b [4.2703]
_cell_length_c [4.2703]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [KInO3]
_chemical_formula_sum '[K1 In1 O3]'
_cell_volume [77.8687]
_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
[
K K0 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
]
|
[0.329,0.231,0.47,0.583,0.529,0.682,0.944,0.774,0.729,0.729,0.86,0.902,0.405,0.817,-100,-100,-100,-100,-100,-100,1.0,0.518,0.388,0.387,0.229,0.226,0.192,0.163,0.105,0.105,0.072,0.046,0.014,0.013,-100,-100,-100,-100,-100,-100]
|
JARVIS-DFT
|
JVASP-89958
|
PrMgAg
|
data_[Pr3Mg3Ag3]
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 [P-62m]
_cell_length_a [7.8126]
_cell_length_b [7.8126]
_cell_length_c [4.3099]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [PrMgAg]
_chemical_formula_sum '[Pr3 Mg3 Ag3]'
_cell_volume [227.8210]
_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
[
Pr Pr0 3 0.0000 0.5850 0.0000 1
Mg Mg1 3 0.0000 0.2400 0.5000 1
Ag Ag2 2 0.3333 0.6667 0.5000 1
Ag Ag3 1 0.0000 0.0000 0.0000 1
]
|
[0.374,0.343,0.253,0.444,0.456,0.466,0.592,0.708,0.39,0.293,0.539,0.659,0.734,0.815,0.62,0.517,0.229,0.792,0.145,0.536,1.0,0.769,0.329,0.282,0.252,0.228,0.224,0.224,0.216,0.215,0.174,0.169,0.138,0.121,0.112,0.112,0.111,0.108,0.087,0.087]
|
JARVIS-DFT
|
JVASP-64670
|
Ba4TiSe
|
data_[Ba16Ti4Se4]
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
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [9.9652]
_cell_length_b [9.9652]
_cell_length_c [9.9652]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [Ba4TiSe]
_chemical_formula_sum '[Ba16 Ti4 Se4]'
_cell_volume [989.5990]
_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 16 0.1245 0.1245 0.3755 1
Ti Ti1 4 0.0000 0.0000 0.0000 1
Se Se2 4 0.2500 0.2500 0.7500 1
]
|
[0.33,0.345,0.171,0.527,0.527,0.577,0.686,0.81,0.81,0.401,0.677,0.935,0.935,0.942,0.438,0.281,0.605,0.973,0.85,0.745,1.0,0.656,0.381,0.357,0.357,0.349,0.273,0.223,0.223,0.189,0.125,0.12,0.12,0.116,0.112,0.1,0.09,0.064,0.056,0.049]
|
JARVIS-DFT
|
JVASP-47532
|
Mn2FeO3
|
data_[Mn4Fe2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.8775
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [5.3440]
_cell_length_b [3.0783]
_cell_length_c [7.5312]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1164]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Mn2FeO3]
_chemical_formula_sum '[Mn4 Fe2 O6]'
_cell_volume [123.8890]
_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
[
Mn Mn0 2 0.3307 0.0000 0.1623 1
Mn Mn1 1 0.0000 0.0000 0.5000 1
Mn Mn2 1 0.5000 0.5000 0.5000 1
Fe Fe3 2 0.1648 0.5000 0.8350 1
O O4 2 0.1670 0.5000 0.3326 1
O O5 2 0.3321 0.0000 0.6700 1
O O6 1 0.0000 0.0000 0.0000 1
O O7 1 0.5000 0.5000 0.0000 1
]
|
[0.461,0.461,0.397,0.667,0.669,0.396,0.397,0.667,0.668,0.841,0.838,0.842,0.798,0.799,0.8,0.799,0.8,0.798,0.8,0.131,1.0,0.499,0.478,0.288,0.284,0.241,0.237,0.143,0.143,0.131,0.066,0.065,0.061,0.061,0.061,0.06,0.06,0.03,0.03,0.003]
|
JARVIS-DFT
|
JVASP-37387
|
Th3U
|
data_[Th3U1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
U 1.3800 1.7500 0.9913
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.9550]
_cell_length_b [4.9550]
_cell_length_c [4.9550]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [Th3U]
_chemical_formula_sum '[Th3 U1]'
_cell_volume [121.6521]
_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
[
Th Th0 3 0.0000 0.5000 0.5000 1
U U1 1 0.0000 0.0000 0.0000 1
]
|
[0.347,0.403,0.69,0.58,0.949,0.98,0.725,0.855,0.887,0.887,0.791,0.282,0.918,0.918,0.452,0.199,0.498,0.618,0.618,0.758,1.0,0.51,0.443,0.369,0.193,0.181,0.128,0.061,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0]
|
JARVIS-DFT
|
JVASP-65023
|
Mg4BeRu
|
data_[Mg16Be4Ru4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Be 1.5700 1.0500 0.5900
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [7.5328]
_cell_length_b [7.5328]
_cell_length_c [7.5328]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [Mg4BeRu]
_chemical_formula_sum '[Mg16 Be4 Ru4]'
_cell_volume [427.4335]
_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 16 0.1246 0.3754 0.1246 1
Be Be1 4 0.0000 0.0000 0.0000 1
Ru Ru2 4 0.2500 0.2500 0.7500 1
]
|
[0.441,0.227,0.374,0.262,0.714,0.714,0.461,0.786,0.605,0.669,0.589,0.937,0.95,0.842,0.842,0.828,0.896,0.537,-100,-100,1.0,0.475,0.446,0.43,0.307,0.307,0.275,0.18,0.176,0.16,0.107,0.105,0.093,0.079,0.079,0.078,0.068,0.0,-100,-100]
|
JARVIS-DFT
|
JVASP-38327
|
RbCaO3
|
data_[Rb1Ca1O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ca 1.0000 1.8000 1.1400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.5674]
_cell_length_b [4.5674]
_cell_length_c [4.5674]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [RbCaO3]
_chemical_formula_sum '[Rb1 Ca1 O3]'
_cell_volume [95.2830]
_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
Ca Ca1 1 0.5000 0.5000 0.5000 1
O O2 3 0.0000 0.5000 0.5000 1
]
|
[0.307,0.438,0.543,0.634,0.378,0.87,0.717,0.795,0.756,0.216,0.944,0.493,0.676,0.676,0.98,0.98,0.833,-100,-100,-100,1.0,0.47,0.405,0.283,0.274,0.204,0.176,0.089,0.086,0.056,0.041,0.038,0.023,0.023,0.018,0.018,0.012,-100,-100,-100]
|
JARVIS-DFT
|
JVASP-90429
|
K3Sb
|
data_[K6Sb2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [6.0365]
_cell_length_b [6.0365]
_cell_length_c [10.6984]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [K3Sb]
_chemical_formula_sum '[K6 Sb2]'
_cell_volume [337.6098]
_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
[
K K0 4 0.3333 0.6667 0.9177 1
K K1 2 0.0000 0.0000 0.2500 1
Sb Sb2 2 0.3333 0.6667 0.2500 1
]
|
[0.329,0.337,0.21,0.589,0.477,0.379,0.184,0.188,0.67,0.583,0.503,0.778,0.849,0.683,0.393,0.519,0.949,0.934,0.945,0.616,1.0,0.968,0.467,0.37,0.357,0.328,0.327,0.236,0.231,0.18,0.154,0.153,0.111,0.109,0.101,0.095,0.089,0.087,0.084,0.08]
|
JARVIS-DFT
|
JVASP-64316
|
Ba4NbFe
|
data_[Ba16Nb4Fe4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Nb 1.6000 1.4500 0.8200
Fe 1.8300 1.4000 0.8525
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [9.7318]
_cell_length_b [9.7318]
_cell_length_c [9.7318]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [Ba4NbFe]
_chemical_formula_sum '[Ba16 Nb4 Fe4]'
_cell_volume [921.6835]
_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 16 0.1247 0.1247 0.3753 1
Nb Nb1 4 0.0000 0.0000 0.0000 1
Fe Fe2 4 0.2500 0.2500 0.7500 1
]
|
[0.338,0.354,0.54,0.54,0.592,0.175,0.704,0.833,0.833,0.411,0.288,0.695,0.963,0.963,0.971,0.449,0.621,0.507,0.874,0.74,1.0,0.589,0.354,0.354,0.336,0.273,0.242,0.218,0.218,0.146,0.133,0.123,0.119,0.119,0.104,0.08,0.063,0.054,0.054,0.036]
|
JARVIS-DFT
|
JVASP-48092
|
Mn3(O2F)2
|
data_[Mn6O8F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.8775
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [4.6028]
_cell_length_b [13.8752]
_cell_length_c [2.9808]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [Mn3(O2F)2]
_chemical_formula_sum '[Mn6 O8 F4]'
_cell_volume [190.3686]
_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
[
Mn Mn0 4 0.0773 0.6743 0.5000 1
Mn Mn1 2 0.0000 0.0000 0.5000 1
O O2 4 0.1766 0.0662 0.0000 1
O O3 4 0.2393 0.2322 0.5000 1
F F4 4 0.1506 0.3927 0.0000 1
]
|
[0.304,0.6,0.398,0.399,0.601,0.456,0.761,0.77,0.627,0.692,0.258,0.577,0.635,0.769,0.405,0.487,0.359,0.433,0.988,0.686,1.0,0.278,0.274,0.237,0.178,0.136,0.117,0.112,0.103,0.096,0.092,0.091,0.073,0.068,0.066,0.052,0.051,0.051,0.047,0.044]
|
JARVIS-DFT
|
JVASP-1198
|
ZnTe
|
data_[Zn4Te4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.1638]
_cell_length_b [6.1638]
_cell_length_c [6.1638]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [ZnTe]
_chemical_formula_sum '[Zn4 Te4]'
_cell_volume [234.1768]
_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
Te Te1 4 0.2500 0.2500 0.2500 1
]
|
[0.278,0.46,0.545,0.84,0.734,0.901,0.901,0.667,0.322,0.756,0.571,-100,-100,-100,-100,-100,-100,-100,-100,-100,1.0,0.725,0.474,0.234,0.189,0.14,0.14,0.118,0.068,0.026,0.019,-100,-100,-100,-100,-100,-100,-100,-100,-100]
|
JARVIS-DFT
|
JVASP-22557
|
CrCuO2
|
data_[Cr3Cu3O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [2.7344]
_cell_length_b [2.7344]
_cell_length_c [18.3175]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [CrCuO2]
_chemical_formula_sum '[Cr3 Cu3 O6]'
_cell_volume [118.6067]
_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
[
Cr Cr0 3 -0.0000 -0.0000 0.5000 1
Cu Cu1 3 0.0000 0.0000 0.0000 1
O O2 6 0.0000 0.0000 0.1028 1
]
|
[0.437,0.325,0.478,0.621,0.714,0.763,0.848,0.426,0.912,0.674,0.939,0.94,0.495,0.951,0.766,0.905,0.507,0.579,0.784,0.96,1.0,0.415,0.406,0.347,0.265,0.213,0.147,0.108,0.093,0.076,0.053,0.051,0.026,0.016,0.012,0.008,0.007,0.003,0.001,0.0]
|
JARVIS-DFT
|
JVASP-98496
|
Li3P7
|
data_[Li12P28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [7.6109]
_cell_length_b [9.8032]
_cell_length_c [10.4663]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [Li3P7]
_chemical_formula_sum '[Li12 P28]'
_cell_volume [780.9082]
_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 4 0.0672 0.5262 0.5132 1
Li Li1 4 0.0951 0.3018 0.3067 1
Li Li2 4 0.1517 0.1924 0.8157 1
P P3 4 0.0370 0.4279 0.7321 1
P P4 4 0.0374 0.4443 0.0693 1
P P5 4 0.0921 0.1367 0.5038 1
P P6 4 0.1256 0.7806 0.5020 1
P P7 4 0.1416 0.5498 0.8870 1
P P8 4 0.1842 0.9270 0.1185 1
P P9 4 0.2181 0.8734 0.6816 1
]
|
[0.189,0.338,0.344,0.214,0.35,0.16,0.201,0.331,0.564,0.552,0.164,0.382,0.374,0.502,0.388,0.306,0.188,0.318,0.229,0.313,1.0,0.404,0.389,0.326,0.301,0.244,0.234,0.209,0.194,0.186,0.185,0.181,0.178,0.169,0.165,0.155,0.147,0.145,0.133,0.13]
|
JARVIS-DFT
|
JVASP-28353
|
CoTe2
|
data_[Co1Te2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.7825]
_cell_length_b [3.7825]
_cell_length_c [5.5974]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [CoTe2]
_chemical_formula_sum '[Co1 Te2]'
_cell_volume [69.3527]
_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
[
Co Co0 1 0.0000 0.0000 0.0000 1
Te Te1 2 0.3333 0.6667 0.2398 1
]
|
[0.352,0.472,0.535,0.631,0.653,0.88,0.655,0.176,0.355,0.961,0.734,0.954,0.862,0.302,0.998,0.743,0.566,0.818,0.624,0.856,1.0,0.316,0.3,0.196,0.167,0.138,0.118,0.117,0.111,0.102,0.081,0.078,0.077,0.056,0.05,0.034,0.031,0.012,0.008,0.007]
|
JARVIS-DFT
|
JVASP-22514
|
CoF2
|
data_[Co2F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [4.5464]
_cell_length_b [4.5464]
_cell_length_c [3.0905]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [CoF2]
_chemical_formula_sum '[Co2 F4]'
_cell_volume [63.8793]
_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
[
Co Co0 2 0.0000 0.0000 0.0000 1
F F1 4 0.1971 0.8029 0.5000 1
]
|
[0.308,0.6,0.39,0.767,0.45,0.637,0.747,0.665,0.721,0.973,0.441,0.918,0.495,0.949,0.825,0.862,0.806,0.986,0.727,0.838,1.0,0.653,0.579,0.23,0.187,0.185,0.134,0.107,0.098,0.095,0.085,0.059,0.057,0.037,0.031,0.013,0.013,0.011,0.006,0.002]
|
JARVIS-DFT
|
JVASP-97429
|
Cd(PO3)2
|
data_[Cd4P8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [7.3962]
_cell_length_b [7.4782]
_cell_length_c [8.5124]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [Cd(PO3)2]
_chemical_formula_sum '[Cd4 P8 O24]'
_cell_volume [470.8272]
_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
[
Cd Cd0 4 0.0223 0.8569 0.7964 1
P P1 4 0.1187 0.4402 0.3370 1
P P2 4 0.1544 0.8364 0.4066 1
O O3 4 0.0111 0.4423 0.1731 1
O O4 4 0.0380 0.3100 0.4510 1
O O5 4 0.0786 0.6357 0.4030 1
O O6 4 0.1684 0.8969 0.5722 1
O O7 4 0.1767 0.1470 0.8086 1
O O8 4 0.1831 0.5775 0.7970 1
]
|
[0.297,0.176,0.397,0.232,0.267,0.376,0.379,0.321,0.299,0.268,0.319,0.546,0.356,0.4,0.292,0.573,0.511,0.629,0.651,0.221,1.0,0.676,0.564,0.476,0.39,0.345,0.325,0.317,0.314,0.298,0.241,0.238,0.188,0.163,0.153,0.143,0.128,0.128,0.124,0.119]
|
JARVIS-DFT
|
JVASP-22671
|
NaCrO2
|
data_[Na3Cr3O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [2.8508]
_cell_length_b [2.8508]
_cell_length_c [16.4119]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [NaCrO2]
_chemical_formula_sum '[Na3 Cr3 O6]'
_cell_volume [115.5081]
_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
[
Na Na0 3 -0.0000 -0.0000 0.5000 1
Cr Cr1 3 0.0000 0.0000 0.0000 1
O O2 6 0.0000 0.0000 0.2642 1
]
|
[0.475,0.18,0.65,0.423,0.728,0.364,0.905,0.409,0.599,0.835,0.763,0.762,0.755,0.825,0.87,0.998,0.511,0.862,0.995,0.93,1.0,0.579,0.305,0.26,0.233,0.153,0.108,0.093,0.085,0.081,0.066,0.049,0.049,0.037,0.032,0.017,0.016,0.009,0.008,0.004]
|
JARVIS-DFT
|
JVASP-64865
|
Ba4ScNb
|
data_[Ba16Sc4Nb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sc 1.3600 1.6000 0.8850
Nb 1.6000 1.4500 0.8200
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [9.7782]
_cell_length_b [9.7782]
_cell_length_c [9.7782]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [Ba4ScNb]
_chemical_formula_sum '[Ba16 Sc4 Nb4]'
_cell_volume [934.9134]
_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 16 0.1243 0.1243 0.3757 1
Sc Sc1 4 0.0000 0.0000 0.0000 1
Nb Nb2 4 0.2500 0.2500 0.7500 1
]
|
[0.337,0.352,0.537,0.537,0.589,0.174,0.701,0.828,0.828,0.409,0.692,0.957,0.957,0.286,0.965,0.447,0.618,0.997,0.869,0.505,1.0,0.622,0.353,0.353,0.339,0.333,0.256,0.22,0.22,0.166,0.124,0.119,0.119,0.116,0.11,0.097,0.078,0.058,0.054,0.047]
|
JARVIS-DFT
|
JVASP-29105
|
Te8Mo3W
|
data_[Te8Mo3W1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
Mo 2.1600 1.4500 0.7750
W 2.3600 1.3500 0.7667
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.5684]
_cell_length_b [3.5684]
_cell_length_c [37.9977]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Te8Mo3W]
_chemical_formula_sum '[Te8 Mo3 W1]'
_cell_volume [419.0145]
_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
[
Te Te0 1 0.3333 0.6667 0.2343 1
Te Te1 1 0.3333 0.6667 0.3297 1
Te Te2 1 0.3333 0.6667 0.6092 1
Te Te3 1 0.3333 0.6667 0.7048 1
Te Te4 1 0.6667 0.3333 0.0469 1
Te Te5 1 0.6667 0.3333 0.1422 1
Te Te6 1 0.6667 0.3333 0.4217 1
Te Te7 1 0.6667 0.3333 0.5170 1
Mo Mo8 1 0.3333 0.6667 0.0945 1
Mo Mo9 1 0.3333 0.6667 0.4694 1
Mo Mo10 1 0.6667 0.3333 0.2820 1
W W11 1 0.6667 0.3333 0.6570 1
]
|
[0.026,0.052,0.385,0.129,0.473,0.321,0.078,0.569,0.703,0.83,0.952,0.417,0.325,0.494,0.763,0.4,0.56,0.347,0.657,0.435,1.0,0.225,0.101,0.05,0.045,0.041,0.034,0.032,0.017,0.017,0.015,0.013,0.013,0.013,0.011,0.01,0.009,0.009,0.009,0.008]
|
JARVIS-DFT
|
JVASP-86727
|
SmSi2Rh3
|
data_[Sm1Si2Rh3]
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
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [5.5683]
_cell_length_b [5.5683]
_cell_length_c [3.6791]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [SmSi2Rh3]
_chemical_formula_sum '[Sm1 Si2 Rh3]'
_cell_volume [98.7934]
_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
[
Sm Sm0 1 0.0000 0.0000 0.0000 1
Si Si1 2 0.3333 0.6667 0.0000 1
Rh Rh2 3 0.0000 0.5000 0.5000 1
]
|
[0.414,0.34,0.452,0.707,0.626,0.747,0.977,0.499,0.701,0.551,0.841,0.883,0.964,0.357,0.269,0.899,0.94,0.997,0.67,0.807,1.0,0.913,0.796,0.411,0.324,0.247,0.244,0.231,0.214,0.209,0.134,0.108,0.09,0.08,0.066,0.056,0.035,0.031,0.026,0.016]
|
JARVIS-DFT
|
JVASP-37583
|
VFeRu2
|
data_[V4Fe4Ru8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Fe 1.8300 1.4000 0.8525
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.9774]
_cell_length_b [5.9774]
_cell_length_c [5.9774]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [VFeRu2]
_chemical_formula_sum '[V4 Fe4 Ru8]'
_cell_volume [213.5729]
_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 0.0000 0.0000 1
Fe Fe1 4 0.0000 0.0000 0.5000 1
Ru Ru2 8 0.2500 0.2500 0.2500 1
]
|
[0.475,0.871,0.69,0.332,0.783,0.59,0.287,0.563,0.76,0.935,0.935,-100,-100,-100,-100,-100,-100,-100,-100,-100,1.0,0.31,0.157,0.127,0.048,0.036,0.002,0.001,0.0,0.0,0.0,-100,-100,-100,-100,-100,-100,-100,-100,-100]
|
JARVIS-DFT
|
JVASP-39244
|
KBaO3
|
data_[K1Ba1O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ba 0.8900 2.1500 1.4900
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.9699]
_cell_length_b [4.9699]
_cell_length_c [4.9699]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [KBaO3]
_chemical_formula_sum '[K1 Ba1 O3]'
_cell_volume [122.7535]
_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
[
K K0 1 0.0000 0.0000 0.0000 1
Ba Ba1 1 0.5000 0.5000 0.5000 1
O O2 3 0.0000 0.5000 0.5000 1
]
|
[0.282,0.198,0.496,0.402,0.451,0.578,0.788,0.653,0.616,0.616,0.915,0.915,0.976,0.722,0.884,0.884,0.756,0.852,0.346,0.688,1.0,0.546,0.427,0.399,0.272,0.255,0.218,0.189,0.136,0.136,0.111,0.111,0.105,0.082,0.078,0.078,0.059,0.037,0.024,0.021]
|
JARVIS-DFT
|
JVASP-38332
|
RbBaO3
|
data_[Rb1Ba1O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ba 0.8900 2.1500 1.4900
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.9834]
_cell_length_b [4.9834]
_cell_length_c [4.9834]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [RbBaO3]
_chemical_formula_sum '[Rb1 Ba1 O3]'
_cell_volume [123.7566]
_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
Ba Ba1 1 0.5000 0.5000 0.5000 1
O O2 3 0.0000 0.5000 0.5000 1
]
|
[0.281,0.495,0.401,0.577,0.786,0.651,0.912,0.912,0.198,0.973,0.72,0.45,0.85,0.614,0.614,0.881,0.881,0.753,0.345,0.942,1.0,0.437,0.351,0.231,0.229,0.197,0.117,0.117,0.113,0.1,0.076,0.053,0.035,0.025,0.025,0.013,0.013,0.011,0.0,0.0]
|
JARVIS-DFT
|
JVASP-91521
|
CeSi2Ir
|
data_[Ce4Si8Ir4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Si 1.9000 1.1000 0.5400
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.2052]
_cell_length_b [16.8546]
_cell_length_c [4.2140]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CeSi2Ir]
_chemical_formula_sum '[Ce4 Si8 Ir4]'
_cell_volume [298.6757]
_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
[
Ce Ce0 4 0.0000 0.1059 0.7500 1
Si Si1 4 0.0000 0.2500 0.2500 1
Si Si2 4 0.0000 0.4639 0.7500 1
Ir Ir3 4 0.0000 0.3231 0.7500 1
]
|
[0.339,0.379,0.333,0.117,0.621,0.477,0.478,0.379,0.428,0.449,0.593,0.693,0.234,0.595,0.789,0.537,0.294,0.657,0.741,0.788,1.0,0.582,0.482,0.379,0.284,0.27,0.269,0.261,0.205,0.205,0.198,0.179,0.178,0.177,0.153,0.146,0.143,0.117,0.112,0.091]
|
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