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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} | 3 | [
"Ge",
"W"
] | 2 | {
"Ge": 2,
"W": 1
} | {
"Ge": 2,
"W": 1
} | Ge2W | AB2 | Ge-W | 51.906656 | 10.528835 | 17.302219 | {
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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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142.2033058,
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42.4414566
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13.81404
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"md_step": 212,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
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[
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[
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-0.00305... |
{
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"build_date": "2025-03-20 14:41:28.915837+00:00",
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} | 5 | [
"Cs",
"K",
"O"
] | 3 | {
"Cs": 1,
"K": 1,
"O": 3
} | {
"Cs": 1,
"K": 1,
"O": 3
} | CsKO3 | ABC3 | Cs-K-O | 143.582159 | 2.54434 | 28.716432 | {
"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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... | -19.199566 | [
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[
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] | [
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95.76256842,
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] | matpes-20240214_984357_4 | 0.0954 | PBE | null | -2.849209 | [
3.9164320238,
0.4779486991,
4.5368998989,
0.9822758815,
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0.639059,
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"md_temperature": 300,
"md_pressure": 1,
"md_step": 12,
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} | [
1.729477,
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"dipoles": [
[
0.0299... |
{
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"build_date": "2025-03-20 14:42:21.733334+00:00",
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} | 14 | [
"Cr",
"Cu",
"Se",
"Sn"
] | 4 | {
"Cr": 2,
"Cu": 2,
"Sn": 2,
"Se": 8
} | {
"Cr": 1,
"Cu": 1,
"Sn": 1,
"Se": 4
} | CrCuSnSe4 | ABCD4 | Cr-Cu-Se-Sn | 316.163586 | 5.778334 | 22.583113 | {
"crystal_system": "Orthorhombic",
"symbol": "Imma",
"number": 74,
"point_group": "mmm",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
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[
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],
[
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... | -67.95998 | [
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[
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0,
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0
] | mp-1226334 | 0 | PBE | -0.418904 | -3.497551 | [
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"md_ensemble": null,
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} | [
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0.202475,
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2.461548,
2.461548,
3.608... |
{
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"build_date": "2025-03-20 14:41:28.458990+00:00",
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} | 5 | [
"Nb",
"O",
"Sr"
] | 3 | {
"Sr": 1,
"Nb": 1,
"O": 3
} | {
"Sr": 1,
"Nb": 1,
"O": 3
} | SrNbO3 | ABC3 | Nb-O-Sr | 70.679078 | 5.368972 | 14.135816 | {
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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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... | -38.771505 | [
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] | [
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31.07552802,
-2.21498416,
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] | matpes-20240214_7006_19 | 0 | PBE | null | -6.313546 | [
0.8878485373,
2.0254109044,
0.7108473876,
0.8855171142,
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] | [
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7.290036
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0.000105,
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"md_temperature": 300,
"md_pressure": 1,
"md_step": 916,
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} | [
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] | {
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"dipoles": [
[
0.... |
{
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} | 4 | [
"Er",
"Pa"
] | 2 | {
"Er": 1,
"Pa": 3
} | {
"Er": 1,
"Pa": 3
} | ErPa3 | AB3 | Er-Pa | 102.649868 | 13.917918 | 25.662467 | {
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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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... | -31.731182 | [
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] | [
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25.94588899,
-19.39903897,
-2.18016151,
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] | matpes-20240214_1184331_33 | 0 | PBE | null | -5.648801 | [
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"md_pressure": 1,
"md_step": 575,
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} | [
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[
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... |
{
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"build_date": "2025-03-20 14:40:39.985264+00:00",
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} | 4 | [
"Hg",
"Si",
"Te"
] | 3 | {
"Si": 2,
"Hg": 1,
"Te": 1
} | {
"Si": 2,
"Hg": 1,
"Te": 1
} | Si2HgTe | ABC2 | Hg-Si-Te | 105.235262 | 6.064949 | 26.308815 | {
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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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0
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[
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... | -11.722486 | [
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] | [
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50.94459783,
-30.24962462,
-37.88165027,
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] | matpes-20240214_631331_30 | 0 | PBE | null | -2.350747 | [
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} | [
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[
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... |
{
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"build_date": "2025-03-20 14:40:53.014694+00:00",
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} | 12 | [
"Li",
"Na",
"Ni",
"O"
] | 4 | {
"Na": 2,
"Li": 1,
"Ni": 3,
"O": 6
} | {
"Na": 2,
"Li": 1,
"Ni": 3,
"O": 6
} | Na2Li(NiO2)3 | AB2C3D6 | Li-Na-Ni-O | 139.963918 | 3.855783 | 11.66366 | {
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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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0
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[
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... | -59.552977 | [
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0.78913... | [
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61.9233603,
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} | 10 | [
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} | [
-0.135658,
0.05221,
0.03116,
0.020613,
0.031674
] | {
"partial_charges": [
0.175067,
-0.037007,
-0.038065,
-0.046895,
-0.053101
],
"bond_order_sums": [
5.75745,
5.740211,
6.166247,
5.998269,
6.122733
],
"spin_moments": [
0.001974,
0.002203,
-0.009682,
0.002459,
-0.002195
],
"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 14:41:11.231900+00:00",
"license": null
} | 8 | [
"Ce",
"Ge"
] | 2 | {
"Ce": 4,
"Ge": 4
} | {
"Ce": 1,
"Ge": 1
} | CeGe | AB | Ce-Ge | 205.434074 | 6.878891 | 25.679259 | {
"crystal_system": "Orthorhombic",
"symbol": "Pnma",
"number": 62,
"point_group": "mmm",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
-0.00037144,
4.09844686,
0.00000469
],
[
-0.00004285,
-0.00000544,
6.01106785
],
[
8.33876138,
-0.00139323,
... | -47.34763 | [
[
-0.03897172,
0.00217105,
-0.01059743
],
[
-0.04309445,
0.00257367,
0.01006978
],
[
0.04598664,
-0.00243682,
0.00933166
],
[
0.03516171,
-0.00223483,
-0.01015352
],
[
0.07364759,
0.0045293,
-0.27884804
],
[
0.07841179,
0.004378... | [
-21.31451619,
-21.33981437,
-17.27154698,
-0.00064257,
-0.00926081,
0.1192675
] | mp-1079395 | 0 | PBE | -0.699291 | -4.810616 | [
0.0404451968,
0.0443300786,
0.0469871156,
0.0366665281,
0.2884453353,
0.2892858957,
0.289178014,
0.2865008961
] | [
10.88165,
10.881866,
10.882171,
10.881888,
15.117461,
15.118993,
15.118742,
15.117228
] | [
0.959388,
0.958589,
0.958334,
0.959369,
0.070986,
0.071013,
0.070955,
0.071224
] | {
"original_mp_id": "mp-1079395",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.418296,
0.417982,
0.418085,
0.418408,
-0.41806,
-0.418404,
-0.418087,
-0.418219
] | {
"partial_charges": [
0.800238,
0.79972,
0.79943,
0.799966,
-0.799697,
-0.800068,
-0.799836,
-0.799753
],
"bond_order_sums": [
3.183318,
3.182481,
3.182781,
3.184056,
3.922465,
3.923367,
3.922928,
3.922424
],
"spin_moments": [
1.026375,
... |
{
"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 14:41:55.237448+00:00",
"license": null
} | 8 | [
"Ge",
"Nb",
"Si"
] | 3 | {
"Nb": 6,
"Si": 1,
"Ge": 1
} | {
"Nb": 6,
"Si": 1,
"Ge": 1
} | Nb6SiGe | ABC6 | Ge-Nb-Si | 136.911305 | 7.982589 | 17.113913 | {
"crystal_system": "Cubic",
"symbol": "Pm-3",
"number": 200,
"point_group": "m-3",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
5.154024,
0,
0
],
[
0,
5.154024,
0
],
[
0,
0,
5.154024
]
],
"pbc": [
true,
tr... | -73.03763 | [
[
0.00006033,
-0.00002392,
-0.02971324
],
[
-0.00004667,
0.02964025,
0.00000993
],
[
-0.02980569,
0.00003718,
0.00013954
],
[
0.00007342,
-0.00005336,
0.02956866
],
[
-0.00005046,
-0.02968558,
-0.00000475
],
[
0.0297916,
0.00003... | [
3.74055444,
3.74159241,
3.74335996,
0.00004518,
0.00053878,
0.00014715
] | mp-1220284 | 0 | PBE | -0.314068 | -7.027955 | [
0.0297133109,
0.0296402884,
0.0298060398,
0.0295687993,
0.0296856233,
0.0297917302,
0.0000892777,
0.0001302129
] | [
10.575409,
10.719958,
10.575262,
10.719849,
10.575299,
10.720001,
5.056167,
15.058056
] | [
-0.000008,
-0.000007,
-0.000005,
-0.000006,
-0.000006,
-0.000008,
0,
-0.000001
] | {
"original_mp_id": "mp-1220284",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.243607,
0.243662,
0.243778,
0.243785,
0.24374,
0.243617,
-0.814804,
-0.647384
] | {
"partial_charges": [
0.159395,
0.159394,
0.159541,
0.159509,
0.159492,
0.159356,
-0.525729,
-0.430959
],
"bond_order_sums": [
4.681521,
4.681601,
4.681578,
4.681609,
4.681596,
4.681572,
4.297894,
4.139307
],
"spin_moments": [
-0.000008,
... |
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