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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} | 6 | [
"Fe",
"Mn",
"Y"
] | 3 | {
"Y": 2,
"Mn": 2,
"Fe": 2
} | {
"Y": 1,
"Mn": 1,
"Fe": 1
} | YMnFe | ABC | Fe-Mn-Y | 122.376282 | 5.419207 | 20.396047 | {
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... | -43.876009 | [
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} | [
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{
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} | 8 | [
"Cu",
"In",
"Ni"
] | 3 | {
"In": 2,
"Cu": 2,
"Ni": 4
} | {
"In": 1,
"Cu": 1,
"Ni": 2
} | InCuNi2 | ABC2 | Cu-In-Ni | 331.128656 | 2.966253 | 41.391082 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
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[
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... | -24.930187 | [
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[
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[
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-0.217... | [
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1.90501265,
13.7384419,
-12.18938028,
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1.10117191
] | matpes-20240214_1095966_27 | 0 | PBE | null | -2.865666 | [
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0.5206507587,
1.3019973738,
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1.395697066,
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} | [
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... |
{
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} | 36 | [
"B",
"Bi",
"Li",
"O"
] | 4 | {
"Li": 4,
"Bi": 4,
"B": 8,
"O": 20
} | {
"Li": 1,
"Bi": 1,
"B": 2,
"O": 5
} | LiBiB2O5 | ABC2D5 | B-Bi-Li-O | 516.74025 | 4.08165 | 14.353896 | {
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"symbol": "C2/c",
"number": 15,
"point_group": "2/m",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
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],
[
0,
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],
"pbc": [... | -248.577172 | [
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[
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0,
0
] | mp-768665 | 1.882 | PBE | -2.021093 | -5.800604 | [
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0.1043... | [
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} | [
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{
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} | 4 | [
"Ge",
"Tl"
] | 2 | {
"Tl": 3,
"Ge": 1
} | {
"Tl": 3,
"Ge": 1
} | Tl3Ge | AB3 | Ge-Tl | 140.895437 | 8.082454 | 35.223859 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
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[
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0
],
[
-0.5195687282,
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2.7182852218
... | -9.988574 | [
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[
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] | [
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-11.67387088,
4.17676637,
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] | matpes-20240214_1187495_22 | 0 | PBE | null | -2.167782 | [
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1.344556049,
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12.852362,
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} | [
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[
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... |
{
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} | 6 | [
"Ce",
"O",
"Zr"
] | 3 | {
"Ce": 1,
"Zr": 1,
"O": 4
} | {
"Ce": 1,
"Zr": 1,
"O": 4
} | CeZrO4 | ABC4 | Ce-O-Zr | 84.462059 | 5.80639 | 14.07701 | {
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"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
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[
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[
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... | -53.594343 | [
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[
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-0.36... | [
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-22.71747534,
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} | [
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-0.000002,
-0.000006,
-0.000005... |
{
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"build_date": "2025-03-20 14:40:37.916841+00:00",
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} | 8 | [
"Bi",
"Pd",
"Sr"
] | 3 | {
"Sr": 2,
"Bi": 3,
"Pd": 3
} | {
"Sr": 2,
"Bi": 3,
"Pd": 3
} | Sr2(BiPd)3 | A2B3C3 | Bi-Pd-Sr | 1,051.502304 | 1.770987 | 131.437788 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
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[
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0
],
[
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... | -18.700022 | [
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[
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[
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-0.0545645... | [
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19.23460679,
-0.46232358,
1.36291388,
-0.29083266
] | matpes-20240214_1207133_1 | 0 | PBE | null | -1.280507 | [
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} | [
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... |
{
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} | 5 | [
"O",
"Ta",
"Yb"
] | 3 | {
"Yb": 1,
"Ta": 1,
"O": 3
} | {
"Yb": 1,
"Ta": 1,
"O": 3
} | YbTaO3 | ABC3 | O-Ta-Yb | 177.592753 | 3.758676 | 35.518551 | {
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"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
7.4936099669,
0,
0
],
[
2.6607957845,
3.7004679983,
0
],
[
1.2737183787,
-2.309332892,
10.1841488986
... | -35.974407 | [
[
-0.42226808,
0.76723604,
1.30972917
],
[
0.46178964,
0.0295283,
0.07014107
],
[
0.4260648,
0.23446535,
-1.07788384
],
[
0.24702729,
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0.8921673
],
[
-0.19845276,
0.25125076,
0.01659007
],
[
0.46231554,
-0.38933903,
... | [
10.25875836,
10.56199783,
14.43092916,
27.75474021,
-20.59955653,
-16.90410323
] | matpes-20240214_1245515_4 | 0 | PBE | null | -2.494762 | [
1.5755481494,
0.4680185486,
1.1825137575,
0.9478999732,
0.3206020474,
0.7924184609,
1.0908211113,
0.6865444863,
1.2266021485
] | [
4.155891,
4.387063,
4.528449,
4.180167,
6.191148,
6.400793,
5.940074,
6.138642,
6.077773
] | [
0.000049,
0.00004,
0.000116,
0.000041,
-0.000038,
-0.000012,
0.000023,
-0.000024,
-0.000005
] | {
"original_mp_id": "mp-1245515",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 46,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.370295,
0.253627,
0.163626,
0.34405,
-0.032522,
-0.169452,
0.05837,
-0.504096,
-0.483898
] | {
"partial_charges": [
0.557252,
0.273433,
0.314927,
0.592192,
-0.101082,
-0.344636,
-0.049907,
-0.591666,
-0.650513
],
"bond_order_sums": [
3.025891,
3.420979,
2.999854,
2.955867,
2.559641,
2.250509,
3.28173,
2.66535,
2.317653
],
"spin_m... |
{
"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 14:41:10.512084+00:00",
"license": null
} | 4 | [
"Ge",
"Pb",
"Te"
] | 3 | {
"Ge": 1,
"Te": 2,
"Pb": 1
} | {
"Ge": 1,
"Te": 2,
"Pb": 1
} | GeTe2Pb | ABC2 | Ge-Pb-Te | 134.922363 | 6.584934 | 33.730591 | {
"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": [
[
4.2553172648,
0,
0
],
[
1.078785145,
4.2367299728,
0
],
[
1.6476026209,
-0.703808857,
7.4837833925
... | -14.350582 | [
[
0.85992994,
-0.03644268,
0.39227043
],
[
-0.18439227,
-0.0733058,
-0.16575509
],
[
-0.49753306,
0.3903103,
0.0256296
],
[
-0.17800461,
-0.28056182,
-0.25214494
]
] | [
30.1270299,
10.64617271,
29.57782202,
-12.52643074,
8.24596606,
-9.84001748
] | matpes-20240214_1224318_1 | 0.0116 | PBE | null | -2.906503 | [
0.9458771912,
0.2585517345,
0.6328808359,
0.4171062776
] | [
13.587803,
6.533392,
6.501815,
13.376991
] | [
0.000307,
0.000089,
0.000071,
0.000292
] | {
"original_mp_id": "mp-1224318",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 108,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.036896,
-0.108777,
-0.095428,
0.167309
] | {
"partial_charges": [
0.355171,
-0.442915,
-0.412771,
0.500516
],
"bond_order_sums": [
2.660186,
2.753984,
2.869378,
2.575387
],
"spin_moments": [
0.000314,
0.000124,
0.000115,
0.000206
],
"dipoles": [
[
-0.060577,
0.032609,
-0.003469
... |
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