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-1221227 | Na3MnCoNiO6 | data_[Na6Mn2Co2Ni2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mn 1.5500 1.4000 0.8775
Co 1.8800 1.3500 0.7683
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [15.6650]
_cell_length_b [3.0293]
_cell_length_c [5.6371]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.8466]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Na3MnCoNiO6]
_chemical_formula_sum '[Na6 Mn2 Co2 Ni2 O12]'
_cell_volume [254.6307]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0001 0.0000 0.9997 1.0
Na Na1 2 0.1665 0.5000 0.0018 1.0
Na Na2 2 0.3320 0.0000 0.9957 1.0
Mn Mn3 2 0.4998 0.0000 0.5007 1.0
Co Co4 2 0.1737 0.0000 0.4935 1.0
Ni Ni5 2 0.3330 0.5000 0.5058 1.0
O O6 2 0.0723 0.0000 0.6901 1.0
O O7 2 0.0846 0.5000 0.3067 1.0
O O8 2 0.2412 0.5000 0.7108 1.0
O O9 2 0.2488 0.0000 0.2914 1.0
O O10 2 0.4187 0.0000 0.6983 1.0
O O11 2 0.4292 0.5000 0.3055 1.0
] | [
[
-0.1099853515625,
0.04998779296875,
-0.0200042724609375,
-0.31005859375,
0.07000732421875,
-0.09002685546875,
0.04998779296875,
0.280029296875,
-0.07000732421875,
-0.05999755859375,
-0.39990234375,
0.31005859375,
0.340087890625,
-0.1600341796875,
-0.2700... | 734 |
mp-974729 | Nd(Al2Cu)4 | data_[Nd2Al16Cu8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Al 1.6100 1.2500 0.6750
Cu 1.9000 1.3500 0.8200
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [8.9013]
_cell_length_b [8.9013]
_cell_length_c [5.1991]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Nd(Al2Cu)4]
_chemical_formula_sum '[Nd2 Al16 Cu8]'
_cell_volume [411.9421]
_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
[
Nd Nd0 2 0.0000 0.0000 0.0000 1.0
Al Al1 8 0.0000 0.2212 0.5000 1.0
Al Al2 8 0.0000 0.3489 0.0000 1.0
Cu Cu3 8 0.2500 0.2500 0.2500 1.0
] | [
[
0.39990234375,
0.0200042724609375,
-0.0999755859375,
-0.1400146484375,
-0.2099609375,
-0.0200042724609375,
0.89990234375,
-0.09002685546875,
0.1300048828125,
0.1600341796875,
-0.3701171875,
0.320068359375,
0.260009765625,
0.0200042724609375,
-0.280029296... | 410 |
mp-1185360 | LiMnIr2 | data_[Li4Mn4Ir8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.8775
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.8894]
_cell_length_b [5.8894]
_cell_length_c [5.8894]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [LiMnIr2]
_chemical_formula_sum '[Li4 Mn4 Ir8]'
_cell_volume [204.2724]
_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 0.5000 1.0
Mn Mn1 4 0.0000 0.0000 0.0000 1.0
Ir Ir2 8 0.2500 0.2500 0.2500 1.0
] | [
[
0.08001708984375,
0.029998779296875,
-0.01000213623046875,
-0.39990234375,
0.08001708984375,
-0.27001953125,
0.389892578125,
0.22998046875,
-0.07000732421875,
-0.1400146484375,
-0.47998046875,
0.469970703125,
0.330078125,
-0.22998046875,
-0.340087890625,... | 372 |
mp-1188861 | LiCSN | data_[Li4C4S4N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.3431]
_cell_length_b [3.8588]
_cell_length_c [5.3454]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LiCSN]
_chemical_formula_sum '[Li4 C4 S4 N4]'
_cell_volume [254.5975]
_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 0.0988 0.7500 0.5614 1.0
C C1 4 0.1095 0.2500 0.1104 1.0
S S2 4 0.1858 0.2500 0.8623 1.0
N N3 4 0.0547 0.2500 0.2942 1.0
] | [
[
0.199951171875,
0.029998779296875,
0.07000732421875,
-0.27001953125,
0.1500244140625,
-0.1400146484375,
0.31005859375,
0.25,
-0.22998046875,
-0.1700439453125,
-0.3798828125,
0.360107421875,
0.330078125,
-0.1800537109375,
-0.239990234375,
-0.029998779... | 434 |
mp-677272 | La2EuS4 | "data_[La8Eu4S16]\nloop_\n _atom_type_symbol\n _atom_type_electronegativity\n _atom_type_radius\n _a(...TRUNCATED) | [[0.72021484375,-0.260009765625,-0.1400146484375,-0.04998779296875,0.1500244140625,-0.31005859375,1.(...TRUNCATED) | 376 |
mp-1104517 | Yb3Ga9Pt2 | "data_[Yb6Ga18Pt4]\nloop_\n _atom_type_symbol\n _atom_type_electronegativity\n _atom_type_radius\n _(...TRUNCATED) | [[0.05999755859375,0.09002685546875,-0.05999755859375,-0.2099609375,-0.040008544921875,0.04998779296(...TRUNCATED) | 475 |
mp-561310 | NaLiCO3 | "data_[Na3Li3C3O9]\nloop_\n _atom_type_symbol\n _atom_type_electronegativity\n _atom_type_radius\n _(...TRUNCATED) | [[0.01000213623046875,0.040008544921875,0.0,-0.27001953125,0.08001708984375,-0.09002685546875,0.1099(...TRUNCATED) | 502 |
mp-777964 | Na2BiO3 | "data_[Na8Bi4O12]\nloop_\n _atom_type_symbol\n _atom_type_electronegativity\n _atom_type_radius\n _a(...TRUNCATED) | [[0.0200042724609375,0.08001708984375,0.01000213623046875,-0.27001953125,0.09002685546875,-0.0700073(...TRUNCATED) | 475 |
mp-1078776 | InBiS3 | "data_[In2Bi2S6]\nloop_\n _atom_type_symbol\n _atom_type_electronegativity\n _atom_type_radius\n _at(...TRUNCATED) | [[-0.219970703125,0.040008544921875,0.07000732421875,-0.509765625,0.1500244140625,0.0,0.109985351562(...TRUNCATED) | 437 |
mp-1217581 | TbAlNi4 | "data_[Tb2Al2Ni8]\nloop_\n _atom_type_symbol\n _atom_type_electronegativity\n _atom_type_radius\n _a(...TRUNCATED) | [[0.56982421875,-0.1300048828125,-0.08001708984375,-0.1199951171875,0.08001708984375,-0.040008544921(...TRUNCATED) | 404 |
End of preview. Expand
in Data Studio
README.md exists but content is empty.
- Downloads last month
- 12