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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} | 4 | [
"Ge",
"Li",
"Pt"
] | 3 | {
"Li": 2,
"Ge": 1,
"Pt": 1
} | {
"Li": 2,
"Ge": 1,
"Pt": 1
} | Li2GePt | ABC2 | Ge-Li-Pt | 782.645656 | 0.597483 | 195.661414 | {
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"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
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} | {
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[
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],
"pbc": [
true,
t... | -7.251568 | [
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[
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] | matpes-20240214_1097322_0 | 0 | PBE | null | -1.343795 | [
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} | [
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[
0.111406,
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... |
{
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"build_date": "2025-03-20 14:41:12.613207+00:00",
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} | 3 | [
"Cu",
"Ni",
"Pd"
] | 3 | {
"Cu": 1,
"Ni": 1,
"Pd": 1
} | {
"Cu": 1,
"Ni": 1,
"Pd": 1
} | CuNiPd | ABC | Cu-Ni-Pd | 40.923992 | 9.278124 | 13.641331 | {
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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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0
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[
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... | -13.56938 | [
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[
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] | [
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] | matpes-20240214_1225685_20 | 0 | PBE | null | -3.85753 | [
0.6863559097,
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16.912627,
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10.165341
] | [
0.01826,
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"md_temperature": 300,
"md_pressure": 1,
"md_step": 86,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
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],
"dipoles": [
[
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0.000113
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[
0.007377,
0.000996,... |
{
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} | 4 | [
"Co",
"Cu",
"Pm"
] | 3 | {
"Pm": 2,
"Co": 1,
"Cu": 1
} | {
"Pm": 2,
"Co": 1,
"Cu": 1
} | Pm2CoCu | ABC2 | Co-Cu-Pm | 90.27252 | 7.587445 | 22.56813 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
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0
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[
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... | -24.894182 | [
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[
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[
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] | [
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-50.2833478,
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] | matpes-20240214_1186451_3 | 0 | PBE | null | -3.203345 | [
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0.7192737499,
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"md_pressure": 1,
"md_step": 135,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
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"dipoles": [
[
0.005691,
0.044797,
-0.06140... |
{
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"build_date": "2025-03-20 14:41:14.705736+00:00",
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} | 20 | [
"Ho",
"Ni",
"O",
"Zn"
] | 4 | {
"Ho": 2,
"Zn": 2,
"Ni": 4,
"O": 12
} | {
"Ho": 1,
"Zn": 1,
"Ni": 2,
"O": 6
} | HoZn(NiO3)2 | ABC2D6 | Ho-Ni-O-Zn | 229.358192 | 6.425047 | 11.46791 | {
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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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0
],
[
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... | -118.752737 | [
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[
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[
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[
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1.363... | [
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3.05645897,
15.55874111,
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] | matpes-20240214_1041153_7 | 0 | PBE | null | -4.521458 | [
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"md_temperature": 300,
"md_pressure": 1,
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} | [
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... |
{
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"build_date": "2025-03-20 14:40:52.325415+00:00",
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} | 5 | [
"Cu",
"Gd",
"O"
] | 3 | {
"Gd": 1,
"Cu": 1,
"O": 3
} | {
"Gd": 1,
"Cu": 1,
"O": 3
} | GdCuO3 | ABC3 | Cu-Gd-O | 62.28596 | 7.166033 | 12.457192 | {
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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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-0.8386777456,
4.8119468793
... | -37.993611 | [
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[
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] | [
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98.89630519,
-23.58968672,
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] | matpes-20240214_1184481_14 | 0 | PBE | null | -5.000006 | [
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0.4636022282,
0.8089371503,
1.1419391613,
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"md_step": 461,
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} | [
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"dipoles": [
[
0... |
{
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"build_date": "2025-03-20 14:42:11.938669+00:00",
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} | 10 | [
"Cr",
"F",
"Rb"
] | 3 | {
"Rb": 3,
"Cr": 1,
"F": 6
} | {
"Rb": 3,
"Cr": 1,
"F": 6
} | Rb3CrF6 | AB3C6 | Cr-F-Rb | 321.384616 | 2.182416 | 32.138462 | {
"crystal_system": "Triclinic",
"symbol": "P-1",
"number": 2,
"point_group": "-1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
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[
-1.831502,
6.805414,
0
],
[
-1.403922,
-1.821713,
6.717628
]
],
"pbc"... | -50.616046 | [
[
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0
],
[
0,
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0
],
[
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],
[
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[
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-0.06... | [
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-6.51742443,
-0.62124854,
0.51287853,
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] | mp-1237566 | 2.4289 | PBE | -2.733412 | -4.205635 | [
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0,
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2.791808,
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} | [
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0.81579,
0.83619,
-0.551915,
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0.89743... |
{
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} | 16 | [
"Mg",
"N",
"Pb"
] | 3 | {
"Mg": 4,
"Pb": 4,
"N": 8
} | {
"Mg": 1,
"Pb": 1,
"N": 2
} | MgPbN2 | ABC2 | Mg-N-Pb | 266.087379 | 6.478179 | 16.630461 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
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"version": "2.5.0"
} | {
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[
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... | -77.491693 | [
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0.09894... | [
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"md_pressure": 1,
"md_step": 11,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.713515,
0.549024,
0.573841,
0.590499,
-0.086411,
-0.072597,
-0.521677,
-0.12092,
-0.903702,
-0.721571
] | {
"partial_charges": [
0.770479,
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0.791099,
0.796587,
-0.175271,
-0.264075,
-0.921771,
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],
"bond_order_sums": [
0.958315,
0.799603,
0.818614,
0.832503,
3.010795,
3.307596,
2.02255,
3.229617,
2.52340... |
{
"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 14:40:13.190357+00:00",
"license": null
} | 2 | [
"Hg",
"Mn"
] | 2 | {
"Mn": 1,
"Hg": 1
} | {
"Mn": 1,
"Hg": 1
} | MnHg | AB | Hg-Mn | 41.047181 | 10.337234 | 20.523591 | {
"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": [
[
2.9035519363,
0,
0
],
[
0.4479954308,
11.6115925875,
0
],
[
-0.1651033014,
2.3077583046,
1.2174803289
... | -7.466547 | [
[
-0.1094718,
0.16601412,
-0.48848943
],
[
0.1094718,
-0.16601412,
0.48848943
]
] | [
25.83355187,
118.67320826,
19.9961546,
86.73334898,
12.53199612,
-21.56759864
] | matpes-20240214_2222_34 | 0 | PBE | null | -1.15505 | [
0.5274150986,
0.5274150986
] | [
12.757095,
12.242905
] | [
3.94572,
-0.001171
] | {
"original_mp_id": "mp-2222",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 699,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
-0.110263,
0.110263
] | {
"partial_charges": [
0.009006,
-0.009006
],
"bond_order_sums": [
3.029159,
3.582411
],
"spin_moments": [
3.913416,
0.031136
],
"dipoles": [
[
0.003262,
-0.007778,
-0.004923
],
[
0.006399,
0.002551,
0.001168
]
],
"rsquared_mo... |
{
"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 14:41:50.136312+00:00",
"license": null
} | 20 | [
"Mg",
"Si"
] | 2 | {
"Mg": 8,
"Si": 12
} | {
"Mg": 2,
"Si": 3
} | Mg2Si3 | A2B3 | Mg-Si | 381.739192 | 2.31184 | 19.08696 | {
"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": [
[
3.783736,
0,
0
],
[
-0.815112,
5.832026,
0
],
[
-0.884198,
-1.280162,
17.299218
]
],
"pbc... | -74.868313 | [
[
0.01047938,
-0.12519971,
-0.06582712
],
[
-0.05116722,
-0.12310054,
0.01290364
],
[
-0.03155464,
-0.01332505,
-0.01444866
],
[
0.04979618,
0.0770992,
0.01446457
],
[
0.06041655,
0.01260134,
-0.00305474
],
[
-0.01762777,
0.1006... | [
-7.16802447,
-3.83740365,
-1.68256953,
1.46886419,
0.15327577,
0.91227601
] | mp-1073012 | 0 | PBE | 0.116146 | -3.243938 | [
0.1418379164,
0.1339340557,
0.0371754763,
0.0929148533,
0.0617922707,
0.1106872837,
0.0982951417,
0.0612838711,
0.0728071215,
0.071677961,
0.0694768945,
0.0324306484,
0.053976752,
0.1926527748,
0.0690312741,
0.0666808129,
0.0661392892,
0.0545832113,
0.1463886169,
0.0957108328
] | [
6.516497,
6.514656,
6.558078,
6.5588,
6.548633,
6.509664,
6.592288,
6.529598,
4.843873,
4.921267,
4.752345,
4.743419,
4.810413,
5.289147,
4.874417,
4.903887,
4.900304,
4.702834,
5.279108,
5.650776
] | [
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0,
0,
0,
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0,
0.000001,
-0.000001,
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0.000001,
0,
-0.000001,
0,
-0.000001,
-0.000001,
-0.000001,
-0.000001
] | {
"original_mp_id": "mp-1073012",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
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-0.252157,
-0.22647,
-0.232929,
-0.215247,
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] | {
"partial_charges": [
0.922519,
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0.801105,
0.853757,
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0.921252,
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-0.395265,
-0.46463,
-0.519327,
-0.418433,
-0.826431,
-1.109137
],
... |
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