Material ID stringlengths 4 10 | Reduced_Formula stringlengths 1 17 | CIF stringlengths 763 1.71k | MACE_embds listlengths 1 144 | n_tokens int64 239 1.01k |
|---|---|---|---|---|
mp-10429 | LaYO3 | data_[La4Y4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Y 1.2200 1.8000 1.0400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.1236]
_cell_length_b [8.6109]
_cell_length_c [5.9159]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LaYO3]
_chemical_formula_sum '[La4 Y4 O12]'
_cell_volume [311.9431]
_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 0.0477 0.7500 0.4841 1.0
Y Y1 4 0.0000 0.0000 0.0000 1.0
O O2 8 0.1930 0.0709 0.6911 1.0
O O3 4 0.0627 0.2500 0.1327 1.0
] | [
[
0.72021484375,
-0.2900390625,
-0.07000732421875,
-0.029998779296875,
0.1700439453125,
-0.300048828125,
1.26953125,
-0.0999755859375,
0.08001708984375,
0.040008544921875,
-0.22998046875,
0.3701171875,
0.22998046875,
0.07000732421875,
-0.1199951171875,
... | 406 |
mp-21857 | Cs(WO3)2 | data_[Cs8W16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [10.5257]
_cell_length_b [10.5257]
_cell_length_c [10.5257]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Cs(WO3)2]
_chemical_formula_sum '[Cs8 W16 O48]'
_cell_volume [1166.1514]
_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
[
Cs Cs0 8 0.0000 0.0000 0.5000 1.0
W W1 16 0.1250 0.1250 0.1250 1.0
O O2 48 0.0000 0.0000 0.1854 1.0
] | [
[
0.1800537109375,
0.27001953125,
0.1300048828125,
-0.31005859375,
0.0999755859375,
0.040008544921875,
0.029998779296875,
0.18994140625,
-0.31005859375,
-0.1400146484375,
-0.0999755859375,
0.260009765625,
0.330078125,
-0.239990234375,
-0.260009765625,
... | 385 |
mp-1228788 | Al4Ni12C | data_[Al4Ni12C1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Ni 1.9100 1.3500 0.7400
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.6704]
_cell_length_b [3.6704]
_cell_length_c [14.0485]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Al4Ni12C]
_chemical_formula_sum '[Al4 Ni12 C1]'
_cell_volume [189.2564]
_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
[
Al Al0 2 0.0000 0.0000 0.1384 1.0
Al Al1 2 0.0000 0.0000 0.3783 1.0
Ni Ni2 4 0.0000 0.5000 0.2548 1.0
Ni Ni3 2 0.0000 0.5000 0.0000 1.0
Ni Ni4 2 0.0000 0.5000 0.5000 1.0
Ni Ni5 2 0.5000 0.5000 0.1316 1.0
Ni Ni6 2 0.5000 0.5000 0.3752 1.0
C C7 1 0.5000 0.5000 0.0000 1.0
] | [
[
0.1400146484375,
-0.2099609375,
0.0999755859375,
-0.389892578125,
0.05999755859375,
-0.2099609375,
0.91015625,
0.05999755859375,
0.1199951171875,
-0.1700439453125,
-0.360107421875,
0.31005859375,
0.1700439453125,
0.029998779296875,
-0.260009765625,
0... | 542 |
mp-1222780 | LaY | data_[La9Y9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Y 1.2200 1.8000 1.0400
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.6868]
_cell_length_b [3.6868]
_cell_length_c [53.1812]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [LaY]
_chemical_formula_sum '[La9 Y9]'
_cell_volume [626.0089]
_cell_formula_units_Z [9]
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 3 0.0000 0.0000 0.0015 1.0
La La1 3 0.0000 0.0000 0.4997 1.0
La La2 3 0.0000 0.0000 0.6107 1.0
Y Y3 3 0.0000 0.0000 0.1101 1.0
Y Y4 3 0.0000 0.0000 0.3903 1.0
Y Y5 3 0.0000 0.0000 0.8877 1.0
] | [
[
0.489990234375,
-0.040008544921875,
-0.09002685546875,
-0.1099853515625,
-0.1500244140625,
0.01000213623046875,
0.830078125,
0,
0.09002685546875,
0.1800537109375,
-0.3701171875,
0.39990234375,
0.340087890625,
-0.04998779296875,
-0.27001953125,
-0.099... | 442 |
mp-616501 | InCu6ClO8 | data_[In4Cu24Cl4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Cu 1.9000 1.3500 0.8200
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [9.2247]
_cell_length_b [9.2247]
_cell_length_c [9.2247]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [InCu6ClO8]
_chemical_formula_sum '[In4 Cu24 Cl4 O32]'
_cell_volume [784.9859]
_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
[
In In0 4 0.0000 0.0000 0.0000 1.0
Cu Cu1 24 0.0000 0.2500 0.2500 1.0
Cl Cl2 4 0.0000 0.0000 0.5000 1.0
O O3 32 0.1425 0.1425 0.8575 1.0
] | [
[
-0.60986328125,
0.1400146484375,
-0.05999755859375,
-0.77001953125,
0.320068359375,
-0.09002685546875,
0.239990234375,
0.320068359375,
-0.239990234375,
-0.31005859375,
-0.7998046875,
1,
0.419921875,
0.04998779296875,
-0.52978515625,
0.330078125,
... | 442 |
mp-1218572 | Sr4Zr3TiO12 | data_[Sr4Zr3Ti1O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Zr 1.3300 1.5500 0.8600
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.7964]
_cell_length_b [5.8252]
_cell_length_c [8.2069]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0250]
_cell_angle_gamma [90.0180]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Sr4Zr3TiO12]
_chemical_formula_sum '[Sr4 Zr3 Ti1 O12]'
_cell_volume [277.1058]
_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 2 0.0072 0.5228 0.7581 1.0
Sr Sr1 2 0.4938 0.0268 0.7583 1.0
Zr Zr2 1 0.0000 0.0000 0.0000 1.0
Zr Zr3 1 0.0000 0.0000 0.5000 1.0
Zr Zr4 1 0.5000 0.5000 0.5000 1.0
Ti Ti5 1 0.5000 0.5000 0.0000 1.0
O O6 2 0.0736 0.0151 0.2489 1.0
O O7 2 0.2118 0.2885 0.5413 1.0
O O8 2 0.2374 0.2783 0.9664 1.0
O O9 2 0.2783 0.7633 0.9668 1.0
O O10 2 0.2884 0.7877 0.5403 1.0
O O11 2 0.4342 0.5127 0.2400 1.0
] | [
[
0.1700439453125,
0.05999755859375,
0.040008544921875,
-0.239990234375,
0.18994140625,
-0.1300048828125,
0.6298828125,
0.0999755859375,
-0.04998779296875,
-0.01000213623046875,
-0.2099609375,
0.25,
0.22998046875,
-0.0999755859375,
-0.2099609375,
-0.10... | 704 |
mp-14128 | K2HfF6 | data_[K8Hf4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Hf 1.3000 1.5500 0.8500
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [6.6469]
_cell_length_b [11.6719]
_cell_length_c [6.9657]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1117]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [K2HfF6]
_chemical_formula_sum '[K8 Hf4 F24]'
_cell_volume [540.4195]
_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
[
K K0 8 0.0162 0.3425 0.0025 1.0
Hf Hf1 4 0.0000 0.0480 0.2500 1.0
F F2 8 0.0290 0.0972 0.9556 1.0
F F3 8 0.1886 0.1913 0.2718 1.0
F F4 8 0.2127 0.4871 0.2783 1.0
] | [
[
-0.01000213623046875,
0.199951171875,
0.05999755859375,
-0.280029296875,
0.040008544921875,
-0.08001708984375,
0,
0.1600341796875,
-0.1500244140625,
-0.0999755859375,
-0.199951171875,
0.219970703125,
0.389892578125,
-0.18994140625,
-0.280029296875,
-... | 441 |
mp-10690 | EuCoGe3 | data_[Eu2Co2Ge6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
Co 1.8800 1.3500 0.7683
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [I4mm]
_cell_length_a [4.3412]
_cell_length_b [4.3412]
_cell_length_c [9.9527]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [107]
_chemical_formula_structural [EuCoGe3]
_chemical_formula_sum '[Eu2 Co2 Ge6]'
_cell_volume [187.5657]
_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
[
Eu Eu0 2 0.0000 0.0000 0.0007 1.0
Co Co1 2 0.0000 0.0000 0.3420 1.0
Ge Ge2 4 0.0000 0.5000 0.2490 1.0
Ge Ge3 2 0.0000 0.0000 0.5730 1.0
] | [
[
0.31005859375,
0.1600341796875,
-0.1099853515625,
-0.1400146484375,
-0.0200042724609375,
0.07000732421875,
0.56982421875,
0.0200042724609375,
-0.04998779296875,
0.07000732421875,
-0.239990234375,
0.239990234375,
0.330078125,
-0.2099609375,
-0.3798828125,... | 405 |
mp-1183818 | DyLuRu2 | data_[Dy4Lu4Ru8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Lu 1.2700 1.7500 1.0010
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.7360]
_cell_length_b [6.7360]
_cell_length_c [6.7360]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [DyLuRu2]
_chemical_formula_sum '[Dy4 Lu4 Ru8]'
_cell_volume [305.6315]
_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
[
Dy Dy0 4 0.0000 0.0000 0.5000 1.0
Lu Lu1 4 0.0000 0.0000 0.0000 1.0
Ru Ru2 8 0.2500 0.2500 0.2500 1.0
] | [
[
0.239990234375,
-0.0999755859375,
-0.04998779296875,
-0.2099609375,
0.1300048828125,
-0.09002685546875,
0.77001953125,
0.1099853515625,
0.04998779296875,
0.029998779296875,
-0.409912109375,
0.31005859375,
0.31005859375,
-0.09002685546875,
-0.219970703125... | 372 |
mp-974744 | NdZn2Ag | data_[Nd4Zn8Ag4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Zn 1.6500 1.3500 0.8800
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.8515]
_cell_length_b [6.8515]
_cell_length_c [6.8515]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [NdZn2Ag]
_chemical_formula_sum '[Nd4 Zn8 Ag4]'
_cell_volume [321.6374]
_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 0.5000 1.0
Zn Zn1 8 0.2500 0.2500 0.2500 1.0
Ag Ag2 4 0.0000 0.0000 0.0000 1.0
] | [
[
0.35009765625,
0.0200042724609375,
-0.029998779296875,
-0.08001708984375,
-0.1800537109375,
-0.040008544921875,
0.72998046875,
-0.1099853515625,
0,
0.1500244140625,
-0.2900390625,
0.22998046875,
0.219970703125,
0.01000213623046875,
-0.1800537109375,
... | 372 |
mp-862844 | PaAl3 | data_[Pa2Al6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pa 1.5000 1.8000 1.0400
Al 1.6100 1.2500 0.6750
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [6.2939]
_cell_length_b [6.2939]
_cell_length_c [4.5814]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [PaAl3]
_chemical_formula_sum '[Pa2 Al6]'
_cell_volume [157.1689]
_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
[
Pa Pa0 2 0.3333 0.6667 0.7500 1.0
Al Al1 6 0.1485 0.2969 0.2500 1.0
] | [
[
1.1904296875,
-0.199951171875,
-0.05999755859375,
-0.029998779296875,
-0.2900390625,
-0.07000732421875,
1.8095703125,
-0.18994140625,
0.429931640625,
0.1700439453125,
-0.31005859375,
0.31005859375,
0.320068359375,
0.09002685546875,
-0.2099609375,
-0.... | 310 |
mp-1109 | Sr5Al9 | data_[Sr15Al27]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Al 1.6100 1.2500 0.6750
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.8662]
_cell_length_b [5.8662]
_cell_length_c [35.7331]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Sr5Al9]
_chemical_formula_sum '[Sr15 Al27]'
_cell_volume [1064.9158]
_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
[
Sr Sr0 6 0.0000 0.0000 0.2168 1.0
Sr Sr1 6 0.0000 0.0000 0.3169 1.0
Sr Sr2 3 -0.0000 -0.0000 0.5000 1.0
Al Al3 18 0.0079 0.5039 0.2676 1.0
Al Al4 6 0.0000 0.0000 0.1243 1.0
Al Al5 3 0.0000 0.0000 0.0000 1.0
] | [
[
0.1400146484375,
0.1300048828125,
0.01000213623046875,
-0.27001953125,
-0.01000213623046875,
-0.040008544921875,
0.429931640625,
0.029998779296875,
-0.08001708984375,
0.08001708984375,
-0.239990234375,
0.25,
0.1800537109375,
-0.1700439453125,
-0.31005859... | 452 |
mp-4240 | RbCeTe2 | data_[Rb3Ce3Te6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ce 1.1200 1.8500 1.0800
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.7027]
_cell_length_b [4.7027]
_cell_length_c [25.6125]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [RbCeTe2]
_chemical_formula_sum '[Rb3 Ce3 Te6]'
_cell_volume [490.5419]
_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
[
Rb Rb0 3 -0.0000 -0.0000 0.5000 1.0
Ce Ce1 3 0.0000 0.0000 0.0000 1.0
Te Te2 6 0.0000 0.0000 0.2654 1.0
] | [
[
0.04998779296875,
0.2900390625,
0.05999755859375,
-0.300048828125,
0.05999755859375,
-0.0200042724609375,
-0.18994140625,
0.1600341796875,
-0.2099609375,
-0.09002685546875,
-0.1300048828125,
0.1800537109375,
0.3798828125,
-0.239990234375,
-0.2900390625,
... | 376 |
mp-621362 | NdInAu | data_[Nd3In3Au3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
In 1.7800 1.5500 0.9400
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [7.8413]
_cell_length_b [7.8413]
_cell_length_c [4.2216]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [NdInAu]
_chemical_formula_sum '[Nd3 In3 Au3]'
_cell_volume [224.7942]
_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
[
Nd Nd0 3 0.0000 0.5873 0.5000 1.0
In In1 3 0.0000 0.2513 0.0000 1.0
Au Au2 2 0.3333 0.6667 0.0000 1.0
Au Au3 1 0.0000 0.0000 0.5000 1.0
] | [
[
0.39990234375,
0.01000213623046875,
0.0200042724609375,
-0.04998779296875,
-0.040008544921875,
-0.1099853515625,
0.7001953125,
-0.04998779296875,
-0.0200042724609375,
0.0999755859375,
-0.280029296875,
0.260009765625,
0.22998046875,
0.01000213623046875,
-... | 405 |
mp-1071890 | NdInPt4 | data_[Nd4In4Pt16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
In 1.7800 1.5500 0.9400
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [7.7191]
_cell_length_b [7.7191]
_cell_length_c [7.7191]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [NdInPt4]
_chemical_formula_sum '[Nd4 In4 Pt16]'
_cell_volume [459.9312]
_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 1.0
In In1 4 0.2500 0.2500 0.7500 1.0
Pt Pt2 16 0.1244 0.1244 0.3756 1.0
] | [
[
0.5,
-0.04998779296875,
-0.04998779296875,
-0.07000732421875,
0.0999755859375,
-0.1700439453125,
0.93017578125,
-0.040008544921875,
-0.029998779296875,
0.1199951171875,
-0.31005859375,
0.300048828125,
0.239990234375,
0.0200042724609375,
-0.1400146484375,... | 375 |
mp-28283 | CsTiCl3 | data_[Cs2Ti2Cl6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ti 1.5400 1.4000 0.8517
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [7.6564]
_cell_length_b [7.6564]
_cell_length_c [5.6721]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [CsTiCl3]
_chemical_formula_sum '[Cs2 Ti2 Cl6]'
_cell_volume [287.9562]
_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
[
Cs Cs0 2 0.3333 0.6667 0.7500 1.0
Ti Ti1 2 0.0000 0.0000 0.0000 1.0
Cl Cl2 6 0.1574 0.3148 0.2500 1.0
] | [
[
-0.0200042724609375,
0.280029296875,
0.1800537109375,
-0.3701171875,
-0.01000213623046875,
0.0200042724609375,
-0.389892578125,
0.2099609375,
-0.31005859375,
-0.1300048828125,
-0.09002685546875,
0.22998046875,
0.22998046875,
-0.2099609375,
-0.25,
-0.... | 373 |
mp-1077290 | ErCu4Au | data_[Er4Cu16Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Cu 1.9000 1.3500 0.8200
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [7.0920]
_cell_length_b [7.0920]
_cell_length_c [7.0920]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [ErCu4Au]
_chemical_formula_sum '[Er4 Cu16 Au4]'
_cell_volume [356.6956]
_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 1.0
Cu Cu1 16 0.1243 0.1243 0.3757 1.0
Au Au2 4 0.2500 0.2500 0.7500 1.0
] | [
[
0.300048828125,
-0.040008544921875,
-0.040008544921875,
-0.05999755859375,
-0.029998779296875,
-0.1099853515625,
0.68017578125,
-0.07000732421875,
0.0200042724609375,
0.09002685546875,
-0.2099609375,
0.2099609375,
0.1800537109375,
-0.05999755859375,
-0.1... | 375 |
mp-9889 | GaS | data_[Ga6S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.6370]
_cell_length_b [3.6370]
_cell_length_c [26.0989]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [GaS]
_chemical_formula_sum '[Ga6 S6]'
_cell_volume [298.9770]
_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
[
Ga Ga0 6 0.0000 0.0000 0.0472 1.0
S S1 6 0.0000 0.0000 0.2448 1.0
] | [
[
-0.18994140625,
0,
0.08001708984375,
-0.260009765625,
0.029998779296875,
-0.04998779296875,
0.1800537109375,
0.09002685546875,
-0.239990234375,
-0.1600341796875,
-0.219970703125,
0.199951171875,
0.08001708984375,
-0.0200042724609375,
-0.25,
0.0900268... | 310 |
mp-1213022 | ErRhO3 | data_[Er4Rh4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Rh 2.2800 1.3500 0.7450
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.7680]
_cell_length_b [7.6466]
_cell_length_c [5.2796]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [ErRhO3]
_chemical_formula_sum '[Er4 Rh4 O12]'
_cell_volume [232.8616]
_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 0.0836 0.7500 0.5294 1.0
Rh Rh1 4 0.0000 0.0000 0.0000 1.0
O O2 8 0.1895 0.0658 0.3226 1.0
O O3 4 0.0557 0.2500 0.8613 1.0
] | [
[
0.389892578125,
-0.1600341796875,
-0.1199951171875,
-0.1400146484375,
0.199951171875,
-0.199951171875,
1.099609375,
0.01000213623046875,
0.07000732421875,
0.08001708984375,
-0.320068359375,
0.340087890625,
0.25,
-0.029998779296875,
-0.1500244140625,
... | 406 |
mp-1120781 | Ni3Se4 | data_[Ni24Se32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [9.9914]
_cell_length_b [9.9914]
_cell_length_c [9.9914]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Ni3Se4]
_chemical_formula_sum '[Ni24 Se32]'
_cell_volume [997.4366]
_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
[
Ni Ni0 16 0.1250 0.1250 0.6250 1.0
Ni Ni1 8 0.0000 0.0000 0.0000 1.0
Se Se2 32 0.1160 0.1160 0.3840 1.0
] | [
[
0.4599609375,
-0.07000732421875,
-0.219970703125,
-0.22998046875,
0.07000732421875,
-0.1400146484375,
0.9501953125,
0.1400146484375,
0.1800537109375,
-0.09002685546875,
-0.409912109375,
0.43994140625,
0.219970703125,
-0.08001708984375,
-0.419921875,
... | 349 |
mp-1226226 | CrRe5B2 | data_[Cr2Re10B4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Re 1.9000 1.3500 0.7125
B 2.0400 0.8500 0.4100
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [7.2122]
_cell_length_b [2.9094]
_cell_length_c [9.3324]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [CrRe5B2]
_chemical_formula_sum '[Cr2 Re10 B4]'
_cell_volume [195.8224]
_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
[
Cr Cr0 2 0.0000 0.0000 0.4251 1.0
Re Re1 4 0.1821 0.0000 0.1319 1.0
Re Re2 4 0.3043 0.0000 0.8631 1.0
Re Re3 2 0.5000 0.0000 0.5728 1.0
B B4 2 0.0000 0.0000 0.7552 1.0
B B5 2 0.5000 0.0000 0.2568 1.0
] | [
[
0.280029296875,
0.07000732421875,
0,
-0.43994140625,
-0.09002685546875,
0.0999755859375,
0.89013671875,
0.1700439453125,
0.1600341796875,
0.0999755859375,
-0.409912109375,
0.39990234375,
0.2900390625,
-0.1700439453125,
-0.5400390625,
-0.0400085449218... | 473 |
mp-1585 | V3Co | data_[V6Co2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Co 1.8800 1.3500 0.7683
]
_symmetry_space_group_name_H-M [Pm-3n]
_cell_length_a [4.6521]
_cell_length_b [4.6521]
_cell_length_c [4.6521]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [223]
_chemical_formula_structural [V3Co]
_chemical_formula_sum '[V6 Co2]'
_cell_volume [100.6816]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 6 0.0000 0.5000 0.2500 1.0
Co Co1 2 0.0000 0.0000 0.0000 1.0
] | [
[
0.64013671875,
-0.09002685546875,
-0.1400146484375,
-0.2900390625,
-0.04998779296875,
0.08001708984375,
1.099609375,
0.05999755859375,
0.25,
0.029998779296875,
-0.340087890625,
0.35009765625,
0.31005859375,
-0.2099609375,
-0.419921875,
-0.10998535156... | 309 |
mp-1180659 | KSe3 | data_[K4Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [11.3073]
_cell_length_b [6.4902]
_cell_length_c [8.1201]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.1602]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [KSe3]
_chemical_formula_sum '[K4 Se12]'
_cell_volume [586.5574]
_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
[
K K0 4 0.1069 0.0173 0.7323 1.0
Se Se1 4 0.0683 0.6542 0.1341 1.0
Se Se2 4 0.1873 0.1687 0.3622 1.0
Se Se3 4 0.2156 0.9287 0.1564 1.0
] | [
[
0.0999755859375,
0.25,
0.05999755859375,
-0.340087890625,
0.1300048828125,
-0.01000213623046875,
-0.1300048828125,
0.2099609375,
-0.2900390625,
-0.1300048828125,
-0.22998046875,
0.31005859375,
0.43994140625,
-0.2900390625,
-0.3701171875,
-0.189941406... | 377 |
mp-1184860 | HoMg2 | data_[Ho8Mg16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Mg 1.3100 1.5000 0.8600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [8.5107]
_cell_length_b [8.5107]
_cell_length_c [8.5107]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [HoMg2]
_chemical_formula_sum '[Ho8 Mg16]'
_cell_volume [616.4437]
_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
[
Ho Ho0 8 0.0000 0.0000 0.0000 1.0
Mg Mg1 16 0.1250 0.1250 0.6250 1.0
] | [
[
0.239990234375,
0.05999755859375,
-0.0200042724609375,
-0.04998779296875,
-0.1099853515625,
-0.01000213623046875,
0.52978515625,
0.029998779296875,
0.09002685546875,
0.09002685546875,
-0.25,
0.18994140625,
0.22998046875,
-0.1099853515625,
-0.199951171875... | 312 |
mp-570428 | Sc3In | data_[Sc3In1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
In 1.7800 1.5500 0.9400
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.5329]
_cell_length_b [4.5329]
_cell_length_c [4.5329]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [Sc3In]
_chemical_formula_sum '[Sc3 In1]'
_cell_volume [93.1378]
_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
[
Sc Sc0 3 0.0000 0.5000 0.5000 1.0
In In1 1 0.0000 0.0000 0.0000 1.0
] | [
[
0.509765625,
0.0200042724609375,
-0.01000213623046875,
-0.219970703125,
-0.1400146484375,
0.040008544921875,
1,
0.040008544921875,
0.18994140625,
0.1600341796875,
-0.3701171875,
0.31005859375,
0.469970703125,
-0.1700439453125,
-0.280029296875,
-0.180... | 308 |
mp-1224417 | Ge2Bi2Te5 | data_[Ge6Bi6Te15]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
Bi 2.0200 1.6000 1.0350
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.3234]
_cell_length_b [4.3234]
_cell_length_c [57.1945]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Ge2Bi2Te5]
_chemical_formula_sum '[Ge6 Bi6 Te15]'
_cell_volume [925.8388]
_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
[
Ge Ge0 3 0.0000 0.0000 0.0953 1.0
Ge Ge1 3 0.0000 0.0000 0.4945 1.0
Bi Bi2 3 0.0000 0.0000 0.3043 1.0
Bi Bi3 3 0.0000 0.0000 0.8974 1.0
Te Te4 3 0.0000 0.0000 0.0020 1.0
Te Te5 3 0.0000 0.0000 0.1989 1.0
Te Te6 3 0.0000 0.0000 0.4042 1.0
Te Te7 3 0.0000 0.0000 0.6002 1.0
Te Te8 3 0.0000 0.0000 0.8032 1.0
] | [
[
0.1600341796875,
0.04998779296875,
0.09002685546875,
-0.1199951171875,
0.05999755859375,
-0.0200042724609375,
0.260009765625,
0,
-0.1600341796875,
-0.040008544921875,
-0.1199951171875,
0.1600341796875,
0.2900390625,
-0.1400146484375,
-0.1800537109375,
... | 576 |
mp-568116 | Lu2(CN2)3 | data_[Lu6C9N18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [R32]
_cell_length_a [6.2347]
_cell_length_b [6.2347]
_cell_length_c [15.0077]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [155]
_chemical_formula_structural [Lu2(CN2)3]
_chemical_formula_sum '[Lu6 C9 N18]'
_cell_volume [505.2181]
_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
[
Lu Lu0 6 0.0000 0.0000 0.1722 1.0
C C1 9 0.0000 0.2894 0.0000 1.0
N N2 18 0.0046 0.4237 0.5907 1.0
] | [
[
0.72998046875,
-0.260009765625,
0.0200042724609375,
-0.09002685546875,
0.1199951171875,
0.01000213623046875,
1.25,
-0.0200042724609375,
0.09002685546875,
0.08001708984375,
-0.25,
0.31005859375,
0.2099609375,
0,
-0.09002685546875,
-0.1700439453125,
... | 381 |
mp-865529 | Ti2NiIr | data_[Ti8Ni4Ir4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Ni 1.9100 1.3500 0.7400
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.1270]
_cell_length_b [6.1270]
_cell_length_c [6.1270]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Ti2NiIr]
_chemical_formula_sum '[Ti8 Ni4 Ir4]'
_cell_volume [230.0063]
_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 1.0
Ni Ni1 4 0.0000 0.0000 0.0000 1.0
Ir Ir2 4 0.0000 0.0000 0.5000 1.0
] | [
[
0.81982421875,
-0.199951171875,
0.040008544921875,
-0.239990234375,
-0.0999755859375,
0.01000213623046875,
1.3603515625,
0.01000213623046875,
0.18994140625,
0.1600341796875,
-0.31005859375,
0.280029296875,
0.2900390625,
-0.04998779296875,
-0.199951171875... | 372 |
mp-1189241 | GdAs2Au | data_[Gd8As16Au8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
As 2.1800 1.1500 0.6600
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [5.7296]
_cell_length_b [5.7158]
_cell_length_c [20.5042]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [GdAs2Au]
_chemical_formula_sum '[Gd8 As16 Au8]'
_cell_volume [671.4956]
_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
[
Gd Gd0 8 0.0000 0.2372 0.8828 1.0
As As1 8 0.0000 0.2370 0.6547 1.0
As As2 8 0.2273 0.0000 0.5000 1.0
Au Au3 8 0.2500 0.0159 0.2500 1.0
] | [
[
0.58984375,
0.0200042724609375,
-0.1300048828125,
-0.1199951171875,
0.05999755859375,
-0.040008544921875,
0.93994140625,
0.029998779296875,
0.040008544921875,
0.1199951171875,
-0.280029296875,
0.260009765625,
0.280029296875,
-0.05999755859375,
-0.2600097... | 407 |
mp-1104538 | Tm(FeSn)6 | data_[Tm1Fe6Sn6]
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
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [5.4120]
_cell_length_b [5.4120]
_cell_length_c [8.9162]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [Tm(FeSn)6]
_chemical_formula_sum '[Tm1 Fe6 Sn6]'
_cell_volume [226.1659]
_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
[
Tm Tm0 1 0.0000 0.0000 0.0000 1.0
Fe Fe1 6 0.0000 0.5000 0.2456 1.0
Sn Sn2 2 0.0000 0.0000 0.3366 1.0
Sn Sn3 2 0.3333 0.6667 0.0000 1.0
Sn Sn4 2 0.3333 0.6667 0.5000 1.0
] | [
[
0.1300048828125,
0.04998779296875,
-0.09002685546875,
-0.1600341796875,
-0.07000732421875,
-0.029998779296875,
0.489990234375,
0,
0.07000732421875,
0.1199951171875,
-0.2099609375,
0.2900390625,
0.1700439453125,
-0.07000732421875,
-0.260009765625,
-0.... | 441 |
mp-756354 | SrSc2O4 | data_[Sr4Sc8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Sc 1.3600 1.6000 0.8850
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.2101]
_cell_length_b [10.5409]
_cell_length_c [10.6856]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [SrSc2O4]
_chemical_formula_sum '[Sr4 Sc8 O16]'
_cell_volume [361.5758]
_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
[
Sr Sr0 4 0.0000 0.1099 0.7500 1.0
Sc Sc1 8 0.0000 0.3645 0.5706 1.0
O O2 8 0.0000 0.2629 0.1048 1.0
O O3 4 0.0000 0.0000 0.0000 1.0
O O4 4 0.0000 0.4351 0.7500 1.0
] | [
[
-0.0200042724609375,
0.05999755859375,
0.029998779296875,
-0.22998046875,
0.1400146484375,
-0.0999755859375,
0.429931640625,
0.1199951171875,
-0.01000213623046875,
0.0200042724609375,
-0.2099609375,
0.1800537109375,
0.2099609375,
-0.08001708984375,
-0.19... | 442 |
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