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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} | 29 | [
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} | {
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"Pd": 1
} | Mg17Al11Pd | AB11C17 | Al-Mg-Pd | 605.42504 | 2.239199 | 20.876726 | {
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} | 9 | [
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"Te",
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} | {
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"Ti": 1,
"Te": 1,
"O": 6
} | LaTiTeO6 | ABCD6 | La-O-Te-Ti | 128.301167 | 5.311203 | 14.255685 | {
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} | 5 | [
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"N": 2
} | {
"Ca": 1,
"Cr": 2,
"N": 2
} | Ca(CrN)2 | AB2C2 | Ca-Cr-N | 70.475326 | 4.054632 | 14.095065 | {
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} | 4 | [
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"Si": 2
} | {
"Yb": 1,
"Si": 1
} | YbSi | AB | Si-Yb | 103.311859 | 6.46541 | 25.827965 | {
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} | 12 | [
"B",
"Li"
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"Li": 1,
"B": 11
} | {
"Li": 1,
"B": 11
} | LiB11 | AB11 | B-Li | 84.019017 | 2.487517 | 7.001585 | {
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} | 8 | [
"Ba",
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"S": 6
} | {
"Ba": 1,
"S": 3
} | BaS3 | AB3 | Ba-S | 203.758482 | 3.806196 | 25.46981 | {
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[
0.60757621,
-1.1690466,
0.95282155
],
[
0.26339468,
-0.667741... | [
19.00032796,
16.29793207,
-1.87782272,
33.81569114,
-24.64827874,
-25.83440989
] | matpes-20240214_753049_1 | 0 | PBE | null | -4.472035 | [
0.383689057,
0.7966899556,
0.7250319353,
0.7788166452,
1.6259420992,
0.8142096478,
1.9319799603,
0.5740922868,
0.6361672691,
1.13897896,
0.8181159158,
1.0247562998
] | [
6.145828,
14.886021,
14.920333,
15.026785,
14.976087,
14.991268,
7.010871,
6.995433,
7.048507,
7.018514,
6.96746,
7.012893
] | [
0.000412,
0.658675,
1.057688,
1.182703,
-0.64011,
0.980561,
0.103826,
0.146636,
0.120551,
0.135324,
0.095693,
0.216677
] | {
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"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 109,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.648203,
0.547719,
0.525139,
0.481008,
0.499847,
0.515568,
-0.535741,
-0.514637,
-0.541172,
-0.502445,
-0.569725,
-0.553764
] | {
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0.86657,
0.910528,
0.889468,
0.726142,
0.802111,
0.802749,
-0.873812,
-0.835812,
-0.847251,
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],
"bond_order_sums": [
0.621021,
3.006129,
2.655952,
2.575502,
3.036079,
2.724446,
2.43981... |
{
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"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:34.739859+00:00",
"license": null
} | 5 | [
"O",
"Sm",
"Te"
] | 3 | {
"Sm": 2,
"Te": 1,
"O": 2
} | {
"Sm": 2,
"Te": 1,
"O": 2
} | Sm2TeO2 | AB2C2 | O-Sm-Te | 98.845182 | 7.733076 | 19.769036 | {
"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": {
"matrix": [
[
3.9040298427,
0,
0
],
[
-0.0094483357,
3.8908141081,
0
],
[
-2.2694373033,
-2.0917365975,
6.5073159965
... | -44.415214 | [
[
-1.4346871,
-0.40700959,
-0.64564411
],
[
0.1361636,
0.16815413,
-0.51279978
],
[
0.07081096,
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[
0.56301677,
0.49673758,
1.04642599
],
[
0.66469578,
0.17170595,
0.17411905
]
] | [
71.74553436,
44.7927094,
29.04131683,
13.27808362,
39.95295699,
-3.66184534
] | matpes-20240214_16033_10 | 0 | PBE | null | -5.334008 | [
1.6250662134,
0.5565787921,
0.439791594,
1.287922148,
0.7082519727
] | [
14.227483,
14.25942,
7.047802,
7.226267,
7.239028
] | [
5.206795,
5.295618,
-0.237002,
-0.101276,
-0.097216
] | {
"original_mp_id": "mp-16033",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 3,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
1.069939,
0.971778,
-0.136444,
-0.960791,
-0.944483
] | {
"partial_charges": [
1.704806,
1.63586,
-1.121027,
-1.103584,
-1.116055
],
"bond_order_sums": [
2.697796,
2.570843,
2.456833,
2.165765,
2.122527
],
"spin_moments": [
5.236116,
5.308142,
-0.296251,
-0.092393,
-0.088693
],
"dipoles": [
[
... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:40:14.889846+00:00",
"license": null
} | 4 | [
"Sr",
"V",
"W"
] | 3 | {
"Sr": 2,
"V": 1,
"W": 1
} | {
"Sr": 2,
"V": 1,
"W": 1
} | Sr2VW | ABC2 | Sr-V-W | 114.352064 | 5.95404 | 28.588016 | {
"crystal_system": "Cubic",
"symbol": "Fm-3m",
"number": 225,
"point_group": "m-3m",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
5.4482,
0,
0
],
[
2.7241,
4.718279,
0
],
[
2.7241,
1.57276,
4.448436
]
],
"pbc": [
... | -17.725767 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
-33.17516242,
-33.17515392,
-33.1751524,
-0.00000249,
0,
0
] | matpes-20240214_631384_0 | 0 | PBE | null | -2.371491 | [
0,
0,
0,
0
] | [
9.02122,
9.021204,
11.427858,
15.529719
] | [
-0.000034,
-0.000034,
0.001028,
0.000297
] | {
"original_mp_id": "mp-631384",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 0,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
-0.164535,
-0.164532,
0.228222,
0.100844
] | {
"partial_charges": [
0.651742,
0.651746,
-0.258259,
-1.045229
],
"bond_order_sums": [
2.316006,
2.316005,
2.321224,
3.302731
],
"spin_moments": [
-0.000033,
-0.000033,
0.001017,
0.000305
],
"dipoles": [
[
-0.000001,
-0.000001,
-0.0000... |
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