material_id
stringlengths 4
18
| formula_reduced
stringlengths 1
17
⌀ | CIF
stringlengths 763
1.71k
| MACE_embds
listlengths 1
200
| n_tokens
int64 242
1.01k
|
|---|---|---|---|---|
alex<agm003401201>
|
Ho2TmAu2
|
data_[Ho4Tm2Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Tm 1.2500 1.7500 1.0950
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [8.1596]
_cell_length_b [8.1596]
_cell_length_c [3.7266]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Ho2TmAu2]
_chemical_formula_sum '[Ho4 Tm2 Au4]'
_cell_volume [248.1135]
_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 4 0.1628 0.3372 0.5000 1.0
Tm Tm1 2 0.0000 0.0000 0.0000 1.0
Au Au2 4 0.1344 0.6344 0.0000 1.0
]
|
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|
alex<agm004637298>
|
Na3Mn(CrSe3)2
|
data_[Na6Mn2Cr4Se12]
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
Cr 1.6600 1.4000 0.9400
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.5709]
_cell_length_b [11.3753]
_cell_length_c [7.1899]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.8173]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Na3Mn(CrSe3)2]
_chemical_formula_sum '[Na6 Mn2 Cr4 Se12]'
_cell_volume [511.6391]
_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 4 0.0000 0.1650 0.5000 1.0
Na Na1 2 0.0000 0.5000 0.5000 1.0
Mn Mn2 2 0.0000 0.0000 0.0000 1.0
Cr Cr3 4 0.0000 0.3334 0.0000 1.0
Se Se4 8 0.2358 0.1687 0.2004 1.0
Se Se5 4 0.2285 0.5000 0.2012 1.0
]
|
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] | 508
|
alex<agm004478564>
|
Rb2BiHI6
|
data_[Rb4Bi2H2I12]
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
H 2.2000 0.2500 0.0000
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [9.4445]
_cell_length_b [9.4445]
_cell_length_c [10.0840]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Rb2BiHI6]
_chemical_formula_sum '[Rb4 Bi2 H2 I12]'
_cell_volume [899.4738]
_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 4 0.0000 0.5000 0.2500 1.0
Bi Bi1 2 0.0000 0.0000 0.0000 1.0
H H2 2 0.0000 0.0000 0.5000 1.0
I I3 8 0.2297 0.2297 0.0000 1.0
I I4 4 0.0000 0.0000 0.3125 1.0
]
|
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|
alex<agm002236677>
|
KCoS2
|
data_[K1Co1S2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Co 1.8800 1.3500 0.7683
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.5197]
_cell_length_b [3.5197]
_cell_length_c [6.9941]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [KCoS2]
_chemical_formula_sum '[K1 Co1 S2]'
_cell_volume [75.0372]
_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 0.5000 1.0
Co Co1 1 0.0000 0.0000 0.0000 1.0
S S2 2 0.3333 0.6667 0.8419 1.0
]
|
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0.1199951171875,
0.31005859375,
0.25,
-0.1199951171875,
-0.04998779296875,
0.04998779296875,
0.01000213623046875,
0.1500244140625,
-0.280029296875,
0.0200042724609375,
-0.1099853515625,
0.360107421875,
0.0200042724609375,
-0.52001953125,
-0.08001708984375,
-0.08001708984375,
0.07000732421875,
0.029998779296875,
-0.5,
-0.05999755859375,
0,
-0.029998779296875,
0.1099853515625,
-0.09002685546875,
0.3798828125,
0.1500244140625,
-0.1300048828125,
0.07000732421875,
-0.0200042724609375,
-0.0200042724609375,
-0.27001953125,
-0.04998779296875,
-0.419921875,
0.05999755859375,
-0.1199951171875
]
] | 372
|
alex<agm004944610>
|
NdTl(BO3)2
| "data_[Nd4Tl4B8O24]\nloop_\n _atom_type_symbol\n _atom_type_electronegativity\n _atom_type_radius\n (...TRUNCATED)
| [[0.580078125,-0.1600341796875,-0.029998779296875,-0.07000732421875,0.18994140625,-0.1600341796875,1(...TRUNCATED)
| 506
|
alex<agm005206749>
|
YErGaCo
| "data_[Y2Er2Ga2Co2]\nloop_\n _atom_type_symbol\n _atom_type_electronegativity\n _atom_type_radius\n (...TRUNCATED)
| [[0.56005859375,-0.07000732421875,0.01000213623046875,-0.1199951171875,-0.01000213623046875,-0.09997(...TRUNCATED)
| 434
|
alex<agm003336278>
|
Ca2Mg3Hg4
| "data_[Ca8Mg12Hg16]\nloop_\n _atom_type_symbol\n _atom_type_electronegativity\n _atom_type_radius\n (...TRUNCATED)
| [[0.22998046875,0.0999755859375,0.040008544921875,-0.18994140625,0.05999755859375,-0.0999755859375,0(...TRUNCATED)
| 444
|
alex<agm004979795>
|
CrIn2GaS6
| "data_[Cr4In8Ga4S24]\nloop_\n _atom_type_symbol\n _atom_type_electronegativity\n _atom_type_radius\n(...TRUNCATED)
| [[0.0200042724609375,0.360107421875,0.300048828125,-0.18994140625,0.01000213623046875,0.059997558593(...TRUNCATED)
| 505
|
alex<agm003129348>
|
BaTiO3
| "data_[Ba8Ti8O24]\nloop_\n _atom_type_symbol\n _atom_type_electronegativity\n _atom_type_radius\n _a(...TRUNCATED)
| [[0.260009765625,0.0200042724609375,-0.01000213623046875,-0.219970703125,0.1099853515625,0.040008544(...TRUNCATED)
| 475
|
alex<agm003543210>
|
Pr3Sm3Tl
| "data_[Pr6Sm6Tl2]\nloop_\n _atom_type_symbol\n _atom_type_electronegativity\n _atom_type_radius\n _a(...TRUNCATED)
| [[0.35009765625,-0.01000213623046875,0.0,-0.1400146484375,-0.040008544921875,0.0,0.60986328125,-0.01(...TRUNCATED)
| 374
|
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