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nsites int64 | elements list | nelements int64 | composition string | composition_reduced string | formula_pretty string | formula_anonymous string | chemsys string | volume float64 | density float64 | density_atomic float64 | symmetry dict | structure dict | energy float64 | forces list | stress list | matpes_id string | bandgap null | functional string | formation_energy_per_atom null | cohesive_energy_per_atom null | abs_forces list | bader_charges null | bader_magmoms null | cm5_partial_charges list | ddec6 dict | provenance dict |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
12 | [
"Ag",
"Au",
"Dy"
] | 3 | {"Dy":6.0,"Ag":2.0,"Au":4.0} | {"Dy":3.0,"Ag":1.0,"Au":2.0} | Dy3AgAu2 | AB2C3 | Ag-Au-Dy | 282.367397 | 11.635717 | 23.530616 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
5.09762081,
0,
0
],
[
-2.5488099,
4.41466993,
0
],
[
0,
-9.9e-7,
12.54725676
]
],
"pbc": ... | -53.178568 | [
[
-0.71044915,
-0.13608904,
-0.63525652
],
[
-1.24104516,
-0.34333761,
0.72757916
],
[
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],
[
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],
[
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],
[
0.51009043,
0.66879... | [
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0.184613229,
0.387276563,
-1.004856067
] | matpes-custom_67510f51969bff2ecc0017fa | null | PBE | null | null | [
0.9627092332,
1.4790014326,
0.3027626654,
1.6680355912,
0.8270451424,
0.8411313708,
0.8790526914,
0.6840756241,
0.538550274,
0.1911306945,
0.5099925101,
0.2872491625
] | null | null | [
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0.105509,
-0.099091,
-0.065247,
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-0.130448
] | {
"partial_charges": [
1.229033,
1.251227,
1.201069,
1.269785,
1.25098,
1.149859,
-1.142829,
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-1.242673
],
"bond_order_sums": [
2.872227,
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2.84983,
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2.807682,
3.269878,
... | {
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"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
8 | [
"As",
"Cl",
"N"
] | 3 | {"As":4.0,"N":2.0,"Cl":2.0} | {"As":2.0,"N":1.0,"Cl":1.0} | As2NCl | ABC2 | As-Cl-N | 164.439034 | 4.025203 | 20.554879 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
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[
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0,
0
],
[
0,
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0
],
[
2.53184505,
2.53184505,
6.41313937
]
],
"pbc"... | -34.833625 | [
[
-0.52114208,
-0.19631271,
0.38729422
],
[
0.24458547,
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],
[
0.59166041,
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],
[
-3.53804151,
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],
[
-0.6943657,
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],
[
4.58578509,
0.61056203... | [
-10.265866999,
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2.603671178,
-6.632365794,
-2.81828283,
6.029403738,
-2.81828093,
-11.455278095
] | matpes-custom_67510f51969bff2ecc0017fb | null | PBE | null | null | [
0.6783248193,
0.9334072534,
0.9474055311,
5.9223929992,
2.6494349573,
6.3599558816,
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] | null | null | [
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0.329564,
-0.435475,
-0.46498,
-0.175673,
-0.082316
] | {
"partial_charges": [
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],
"bond_order_sums": [
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],
"spin_moments": [
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-... | {
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"md_temperature": null,
"md_pressure": null,
"md_step": null,
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} |
4 | [
"Gd",
"Pb",
"Pr"
] | 3 | {"Pr":2.0,"Gd":1.0,"Pb":1.0} | {"Pr":2.0,"Gd":1.0,"Pb":1.0} | Pr2GdPb | ABC2 | Gd-Pb-Pr | 129.26443 | 8.301965 | 32.316107 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
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[
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],
[
0,
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],
[
0,
0,
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]
],
"pbc": [
true,
... | -25.528305 | [
[
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],
[
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],
[
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],
[
-1.02454819,
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]
] | [
-1.17795544,
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0.119031379,
0.208978357,
-2.345806256,
0.015451996,
0.119031218,
0.015451859,
-2.18626796
] | matpes-custom_67510f51969bff2ecc0017fc | null | PBE | null | null | [
0.4889845897,
0.8671886609,
0.4938340736,
1.138199436
] | null | null | [
0.159351,
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0.075018,
-0.36948
] | {
"partial_charges": [
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],
"bond_order_sums": [
2.97499,
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],
"spin_moments": [
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],
"dipoles": [
[
-0.007741,
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0.48239
]... | {
"original_mp_id": null,
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"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
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} |
4 | [
"Ca",
"Cl",
"Rb"
] | 3 | {"Rb":1.0,"Ca":2.0,"Cl":1.0} | {"Rb":1.0,"Ca":2.0,"Cl":1.0} | RbCa2Cl | ABC2 | Ca-Cl-Rb | 183.674011 | 1.817872 | 45.918503 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
0,
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],
[
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0,
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],
[
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0
]
],
... | -7.261114 | [
[
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],
[
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],
[
-0.18900751,
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],
[
-0.1328887,
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]
] | [
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-0.052452234,
-0.994020973,
0.152202492,
-0.994020954,
-0.212323793
] | matpes-custom_67510f51969bff2ecc0017fd | null | PBE | null | null | [
0.515408138,
0.3533631705,
0.2118699203,
0.7813533849
] | null | null | [
0.205406,
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-0.315029
] | {
"partial_charges": [
0.27888,
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0.25758,
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],
"bond_order_sums": [
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],
"dipoles": [
[
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... | {
"original_mp_id": null,
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"md_temperature": null,
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"md_step": null,
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} |
56 | [
"Hg",
"Li",
"Pd"
] | 3 | {"Li":32.0,"Hg":16.0,"Pd":8.0} | {"Li":4.0,"Hg":2.0,"Pd":1.0} | Li4Hg2Pd | AB2C4 | Hg-Li-Pd | 985.091429 | 7.219576 | 17.590918 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
6.83937917,
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],
[
-4.5323561,
12.90607938,
0.04606774
],
[
-4.61404616,
-6.43744822,
... | -115.593376 | [
[
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],
[
0.15103018,
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],
[
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],
[
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],
[
0.24199614,
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],
[
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... | [
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-0.057725153,
-0.433050081,
-0.057724839,
-2.353864253
] | matpes-custom_67510f51969bff2ecc0017fe | null | PBE | null | null | [
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... | null | null | [
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-0.065... | {
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} |
6 | [
"Ga",
"P",
"Pa"
] | 3 | {"Pa":2.0,"Ga":2.0,"P":2.0} | {"Pa":1.0,"Ga":1.0,"P":1.0} | PaGaP | ABC | Ga-P-Pa | 144.912142 | 7.602607 | 24.152024 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
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[
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0,
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],
[
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],
[
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]
],
... | -38.247372 | [
[
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],
[
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[
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[
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[
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[
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0.755... | [
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-0.059390657,
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-1.975631273
] | matpes-custom_67510f51969bff2ecc0017ff | null | PBE | null | null | [
0.9857894602,
1.2621439366,
0.3370269462,
0.2589188586,
1.2353067208,
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] | null | null | [
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-0.239995,
-0.228894,
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] | {
"partial_charges": [
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... | {
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} |
7 | [
"Ag",
"Er",
"Nd"
] | 3 | {"Nd":3.0,"Er":2.0,"Ag":2.0} | {"Nd":3.0,"Er":2.0,"Ag":2.0} | Nd3(ErAg)2 | A2B2C3 | Ag-Er-Nd | 198.234225 | 8.234085 | 28.319175 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
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[
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0
],
[
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],
[
0,
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]
],
"pb... | -27.901894 | [
[
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],
[
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[
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[
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[
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-0.6406264... | [
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-0.057434679,
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-0.487660993
] | matpes-custom_67510f51969bff2ecc001800 | null | PBE | null | null | [
0.9935680508,
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... | {
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} |
10 | [
"Mn",
"Ni",
"Re"
] | 3 | {"Mn":2.0,"Re":4.0,"Ni":4.0} | {"Mn":1.0,"Re":2.0,"Ni":2.0} | Mn(ReNi)2 | AB2C2 | Mn-Ni-Re | 127.418463 | 14.198258 | 12.741846 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
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[
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],
[
0,
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]
],
"pbc": [
true,
... | -85.410748 | [
[
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[
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[
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[
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1.69635... | [
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-13.380655069
] | matpes-custom_67510f51969bff2ecc001801 | null | PBE | null | null | [
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] | null | null | [
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4.142405,... | {
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} |
72 | [
"Ba",
"F",
"Ni",
"Zn"
] | 4 | {"Ba":8.0,"Zn":12.0,"Ni":4.0,"F":48.0} | {"Ba":2.0,"Zn":3.0,"Ni":1.0,"F":12.0} | Ba2Zn3NiF12 | AB2C3D12 | Ba-F-Ni-Zn | 1,068.765371 | 4.70805 | 14.843963 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
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} |
72 | [
"Li",
"Ru",
"Zr"
] | 3 | {"Li":18.0,"Zr":18.0,"Ru":36.0} | {"Li":1.0,"Zr":1.0,"Ru":2.0} | LiZrRu2 | ABC2 | Li-Ru-Zr | 1,101.988707 | 8.145299 | 15.305399 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
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"pbc": [
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... | -505.159102 | [
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0.57208... | [
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} |
72 | [
"In",
"Sb",
"Tb"
] | 3 | {"Tb":36.0,"In":18.0,"Sb":18.0} | {"Tb":2.0,"In":1.0,"Sb":1.0} | Tb2InSb | ABC2 | In-Sb-Tb | 2,131.742532 | 7.773786 | 29.607535 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
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... | -339.212415 | [
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} |
72 | [
"Ca",
"Mg",
"Pm",
"Ru"
] | 4 | {"Ca":18.0,"Pm":18.0,"Mg":18.0,"Ru":18.0} | {"Ca":1.0,"Pm":1.0,"Mg":1.0,"Ru":1.0} | CaPmMgRu | ABCD | Ca-Mg-Pm-Ru | 1,702.043047 | 5.451888 | 23.639487 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
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... | -299.647294 | [
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1.01665... | [
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} |
5 | [
"Au",
"Cs",
"F",
"I"
] | 4 | {"Cs":1.0,"Au":1.0,"I":2.0,"F":1.0} | {"Cs":1.0,"Au":1.0,"I":2.0,"F":1.0} | CsAuI2F | ABCD2 | Au-Cs-F-I | 161.468211 | 6.197955 | 32.293642 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
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true,
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-2.725534412
] | matpes-custom_67510f51969bff2ecc001806 | null | PBE | null | null | [
0.4255310487,
1.1109429879,
0.2955895013,
0.5554176891,
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] | null | null | [
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... | {
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} |
5 | [
"Mo",
"N",
"W"
] | 3 | {"Mo":3.0,"W":1.0,"N":1.0} | {"Mo":3.0,"W":1.0,"N":1.0} | Mo3WN | ABC3 | Mo-N-W | 106.557695 | 7.568374 | 21.311539 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
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]
],
"pbc": [
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... | -43.35764 | [
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] | [
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] | matpes-custom_67510f51969bff2ecc001807 | null | PBE | null | null | [
1.3395699647,
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] | null | null | [
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"dipoles": [
[
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} |
4 | [
"Cd",
"Cl",
"Re"
] | 3 | {"Cd":1.0,"Re":1.0,"Cl":2.0} | {"Cd":1.0,"Re":1.0,"Cl":2.0} | CdReCl2 | ABC2 | Cd-Cl-Re | 104.73096 | 5.858908 | 26.18274 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
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[
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[
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-0.01750595
],
[
-2.21698789,
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... | -15.022999 | [
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[
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],
[
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] | [
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1.214369237,
0.832504439,
-0.498222054,
-2.037700797,
-0.498227346,
1.928661039
] | matpes-custom_67510f51969bff2ecc001808 | null | PBE | null | null | [
0.1513685675,
0.6882602632,
0.4432270047,
0.9911319576
] | null | null | [
0.281836,
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} |
End of preview.
The MatQ dataset comprises near-equilibrium and out-of-equilibrium structures. The 6,652,874 near-equilibrium structures comprise Materials Project crystals subject to strains of ±2%, ±4% and ±6% along all crystallographic directions. The out-of-equilibrium structures were obtained from the OMat24 validation set of 1,025,361 structures. The DImensionalityReduced Encoded Clusters with sTratified (DIRECT) sampling approach47 was then used to select 60,000 structures each from the near-equilibrium and out-of-equilibrium sets that comprehensively covers the configuration space with minimal overlap, significantly reducing the computational cost of reference data generation.
Spin-polarized static DFT calculations were then performed using the Vienna Ab initio Simulation Package (VASP). The generalized gradient approximation (GGA) PerdewBurke-Ernzerhof (PBE) functional was employed to describe exchange-correlation interactions. The input files were generated using the “MatPESStaticSet” input set implemented in the Python Materials Genomics (pymatgen) package,49 which has been carefully benchmarked to ensure well-converged PES properties. The main parameters include a plane-wave kinetic energy cutoff of 680 eV, a k-spacing of 0.35 ̊A−1, and an electronic convergence condition of 10−5 eV. DDEC6 charges were computed using chargemol (version: 09 26 2017) from the DFT charge densities. The final MatQ dataset contains 114,445 structures, after excluding unconverged DFT calculations and structures with extremely large force components (|Fx,y,z| > 50 eV ̊A−1).
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