builder_meta dict | nsites int64 1 243 | elements listlengths 1 8 | nelements int64 1 8 | composition unknown | composition_reduced unknown | formula_pretty stringlengths 1 25 | formula_anonymous stringlengths 1 17 | chemsys stringlengths 1 20 | volume float64 5.61 142k | density float64 0 26.6 | density_atomic float64 4.08 28.9k | symmetry dict | structure dict | energy float64 -5,625.97 -0 | forces listlengths 1 243 | stress listlengths 6 6 | matpes_id stringlengths 4 27 | bandgap float64 0 19.5 | functional stringclasses 2
values | formation_energy_per_atom float64 -4.58 9.08 ⌀ | cohesive_energy_per_atom float64 -13.74 3.65 | abs_forces listlengths 1 243 | bader_charges listlengths 1 243 ⌀ | bader_magmoms listlengths 1 243 ⌀ | provenance dict | cm5_partial_charges listlengths 1 243 ⌀ | ddec6 dict |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
{
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"build_date": "2025-03-20 14:42:17.999036+00:00",
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} | 22 | [
"Al",
"Ba",
"Pt"
] | 3 | {
"Ba": 6,
"Al": 8,
"Pt": 8
} | {
"Ba": 3,
"Al": 4,
"Pt": 4
} | Ba3(AlPt)4 | A3B4C4 | Al-Ba-Pt | 536.462401 | 8.049416 | 24.384655 | {
"crystal_system": "Orthorhombic",
"symbol": "Cmcm",
"number": 63,
"point_group": "mmm",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
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"charge": 0,
"lattice": {
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0
],
[
4.114932,
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0
],
[
0,
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]
],
"pbc": [
... | -117.429811 | [
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0
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[
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[
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[
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0... | [
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0,
0,
0
] | mp-1190157 | 0 | PBE | -0.880552 | -4.705351 | [
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0.00658869,
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0.0452473825,
0.0452473825,
0.0452473825,
0.0452473825,
0.0276987506,
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0.027698... | [
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12.526544,
12.526544,
12.527439,
12.527439,
12.487617,
12.489137,
12.489129,
12.487624
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0,
0,
0,
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0,
0,
0,
0,
0,
-0.000004,
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"md_ensemble": null,
"md_temperature": null,
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} | [
0.23685,
0.23685,
0.236852,
0.236852,
0.255429,
0.255429,
-0.470812,
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0.304945,
0.304945,
0.304945,
0.304945,
0.288339,
0.288339,
0.288339,
0.288339
] | {
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0.892829,
0.892831,
0.892831,
0.809718,
0.809718,
0.481766,
0.481766,
0.481767,
0.481767,
0.551413,
0.551413,
0.551414,
0.551414,
-1.154538,
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-1.154538,
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-1.17... |
{
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"build_date": "2025-03-20 14:41:42.826775+00:00",
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} | 8 | [
"Fe",
"S",
"Tl"
] | 3 | {
"Tl": 2,
"Fe": 2,
"S": 4
} | {
"Tl": 1,
"Fe": 1,
"S": 2
} | TlFeS2 | ABC2 | Fe-S-Tl | 184.529152 | 5.837664 | 23.066144 | {
"crystal_system": "Monoclinic",
"symbol": "C2/m",
"number": 12,
"point_group": "2/m",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
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[
2.549227,
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0
],
[
-2.549227,
5.984365,
0
],
[
0,
3.204035,
6.047953
]
],
"pbc": ... | -40.535578 | [
[
0,
0.00065995,
0.00314501
],
[
0,
-0.00065995,
-0.00314501
],
[
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],
[
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[
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[
0,
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],
[
0,
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[... | [
-0.83445561,
-0.27770385,
-0.1098713,
0.01498669,
0,
0
] | mp-3849 | 0 | PBE | -0.384273 | -3.75018 | [
0.0032135062,
0.0032135062,
0.00751518,
0.00751518,
0.0780434266,
0.0780434266,
0.0629807829,
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12.388289,
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13.328668,
13.328535,
6.639668,
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6.643147
] | [
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0,
0.000002,
0.000002,
0.000001,
0.000001,
0,
0
] | {
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"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
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} | [
0.255934,
0.255938,
0.364306,
0.36431,
-0.307785,
-0.307784,
-0.31246,
-0.312459
] | {
"partial_charges": [
0.537637,
0.537641,
0.315228,
0.315235,
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-0.410385,
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"bond_order_sums": [
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4.440235,
2.92775,
2.92775,
2.904259,
2.904258
],
"spin_moments": [
-0.000001,
... |
{
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"build_date": "2025-03-20 14:40:02.913935+00:00",
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} | 2 | [
"Ag",
"Ti"
] | 2 | {
"Ti": 1,
"Ag": 1
} | {
"Ti": 1,
"Ag": 1
} | TiAg | AB | Ag-Ti | 37.599774 | 6.877818 | 18.799887 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
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[
2.8192874383,
0,
0
],
[
-0.0587596331,
2.7243302573,
0
],
[
0.268425068,
0.3689750306,
4.8953767409
... | -9.705263 | [
[
0.26858611,
-0.70751725,
-0.40007863
],
[
-0.26858611,
0.70751725,
0.40007863
]
] | [
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-55.15927413,
1.32625492,
28.08034375,
-30.45317109,
-7.9201499
] | matpes-20240214_1961_7 | 0 | PBE | null | -3.550767 | [
0.8560269083,
0.8560269083
] | [
9.406169,
11.593831
] | [
0.183061,
0.025002
] | {
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"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 55,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.030659,
-0.030659
] | {
"partial_charges": [
0.265917,
-0.265917
],
"bond_order_sums": [
3.302088,
3.439006
],
"spin_moments": [
0.190532,
0.017531
],
"dipoles": [
[
0.013152,
-0.032749,
0.001922
],
[
0.00037,
-0.020534,
0.035425
]
],
"rsquared_mom... |
{
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"run_id": null,
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"build_date": "2025-03-20 14:41:02.976624+00:00",
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} | 4 | [
"Au",
"Pd",
"Zr"
] | 3 | {
"Zr": 2,
"Pd": 1,
"Au": 1
} | {
"Zr": 2,
"Pd": 1,
"Au": 1
} | Zr2PdAu | ABC2 | Au-Pd-Zr | 954.782548 | 0.844954 | 238.695637 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
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],
[
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0
],
[
-4.7426446944,
-6.346405563,
7.3734231948
... | -15.14181 | [
[
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-1.03395216,
-1.33682761
],
[
-1.70201163,
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2.11874825
],
[
-0.11337039,
-0.04083624,
0.17575132
],
[
1.07433726,
-0.37707518,
-0.95767195
]
] | [
0.98759346,
1.74580918,
-0.36427225,
1.0845584,
-0.46182109,
-1.01908642
] | matpes-20240214_1097538_2 | 0.0559 | PBE | null | -2.251737 | [
1.8453488733,
3.0812084627,
0.2130938064,
1.4877909139
] | [
11.043286,
11.112168,
10.880672,
11.963875
] | [
2.040129,
2.276702,
0.041077,
0.642498
] | {
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"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 2,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.212175,
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-0.189245,
-0.241531
] | {
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"bond_order_sums": [
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"spin_moments": [
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],
"dipoles": [
[
-0.069289,
-0.013586,
0.049271
... |
{
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"run_id": null,
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"build_date": "2025-03-20 14:41:42.029713+00:00",
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} | 12 | [
"Al",
"Mn",
"Pu"
] | 3 | {
"Pu": 4,
"Mn": 4,
"Al": 4
} | {
"Pu": 1,
"Mn": 1,
"Al": 1
} | PuMnAl | ABC | Al-Mn-Pu | 223.558071 | 9.683429 | 18.629839 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
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"charge": 0,
"lattice": {
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],
[
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0
],
[
-1.2318410411,
0.6279998095,
12.8417251286
... | -102.834075 | [
[
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],
[
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],
[
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[
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[
-0.04595021,
-0.13454055,
-0.12788241
],
[
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-0.3636... | [
17.11732457,
62.99342373,
1.61348495,
42.97498782,
21.77129219,
9.46358766
] | matpes-20240214_1219806_12 | 0 | PBE | null | -3.317806 | [
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1.0759660835,
2.2572286289,
1.2866242019,
0.1912236706,
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0.3210099657,
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0.7767752429,
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13.15316,
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13.318583,
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-1.712904,
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-0.2344,
0.004322,
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"md_temperature": 300,
"md_pressure": 1,
"md_step": 26,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.249099,
0.170181,
0.255138,
0.200166,
0.370712,
-0.124003,
-0.179416,
-0.170505,
-0.102514,
-0.342367,
-0.252844,
-0.073647
] | {
"partial_charges": [
0.163775,
0.303494,
0.317255,
0.201627,
-0.559231,
-0.219417,
-0.309632,
-0.272734,
0.16762,
0.020071,
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"bond_order_sums": [
6.194567,
6.226284,
5.080839,
5.726076,
4.376279,
4.316367,
4.65628,... |
{
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"build_date": "2025-03-20 14:41:30.697247+00:00",
"license": null
} | 8 | [
"Li",
"Pr",
"Sb"
] | 3 | {
"Li": 3,
"Pr": 2,
"Sb": 3
} | {
"Li": 3,
"Pr": 2,
"Sb": 3
} | Li3Pr2Sb3 | A2B3C3 | Li-Pr-Sb | 244.321763 | 4.539524 | 30.54022 | {
"crystal_system": "Tetragonal",
"symbol": "P4/mmm",
"number": 123,
"point_group": "4/mmm",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.226728,
0,
0
],
[
0,
3.226728,
0
],
[
0,
0,
23.465912
]
],
"pbc": [
true,
t... | -28.610492 | [
[
0,
0,
-0.01686353
],
[
0,
0,
0.01686353
],
[
0,
0,
0
],
[
0,
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],
[
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[
0,
0,
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],
[
0,
0,
-0.15063913
],
[
0,
0,
0
]
] | [
-20.95607177,
-20.95607177,
9.97198779,
0,
0,
0
] | mp-1211878 | 0 | PBE | 0.056628 | -2.396711 | [
0.01686353,
0.01686353,
0,
0.2211397,
0.2211397,
0.15063913,
0.15063913,
0
] | [
2.185905,
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2.164114,
13.19214,
13.19214,
5.674394,
5.673992,
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] | [
0.001036,
0.001036,
0.004968,
-3.124396,
-3.124396,
0.04065,
0.04064,
0.017292
] | {
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"md_ensemble": null,
"md_temperature": null,
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} | [
0.095365,
0.095365,
0.182941,
0.035306,
0.035306,
-0.159632,
-0.159632,
-0.125019
] | {
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0.277169,
0.514214,
0.07589,
0.07589,
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0.89596,
3.870965,
3.870965,
3.393658,
3.393658,
3.144149
],
"spin_moments": [
0.005726,
0.... |
{
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"build_date": "2025-03-20 14:40:25.001816+00:00",
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} | 4 | [
"Cu",
"Ir",
"Sc"
] | 3 | {
"Sc": 2,
"Cu": 1,
"Ir": 1
} | {
"Sc": 2,
"Cu": 1,
"Ir": 1
} | Sc2CuIr | ABC2 | Cu-Ir-Sc | 73.418648 | 7.818266 | 18.354662 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
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"lattice": {
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[
3.0465592049,
0,
0
],
[
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7.4605582735,
0
],
[
0.6528647842,
1.4506984235,
3.2301703975
... | -25.126799 | [
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[
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-0.044939
]
],
"rsquared_m... |
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