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 | [
"Bi",
"Ce"
] | 2 | {
"Ce": 1,
"Bi": 3
} | {
"Ce": 1,
"Bi": 3
} | CeBi3 | AB3 | Bi-Ce | 146.816317 | 8.67566 | 36.704079 | {
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"symbol": "P1",
"number": 1,
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} | [
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} | 6 | [
"Al",
"B",
"W"
] | 3 | {
"Al": 2,
"B": 2,
"W": 2
} | {
"Al": 1,
"B": 1,
"W": 1
} | AlBW | ABC | Al-B-W | 80.827565 | 9.106534 | 13.471261 | {
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"symbol": "P-1",
"number": 2,
"point_group": "-1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
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0
],
[
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... | -45.445719 | [
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[
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34.85977066,
17.70121578,
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] | matpes-20240214_1070916_6 | 0 | PBE | null | -5.881316 | [
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0.7137365987,
0.5596347964,
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0.000828,
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"md_pressure": 1,
"md_step": 26,
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} | [
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0.911974,
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],
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0.000137,
0.000142,
0.000013,
0.000001,
0.000866,
0.0... |
{
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} | 3 | [
"K",
"Sn",
"Y"
] | 3 | {
"K": 1,
"Y": 1,
"Sn": 1
} | {
"K": 1,
"Y": 1,
"Sn": 1
} | KYSn | ABC | K-Sn-Y | 140.177443 | 2.922571 | 46.725814 | {
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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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... | -11.178966 | [
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],
[
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] | [
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9.14718461,
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13.77408736,
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] | matpes-20240214_962072_10 | 0 | PBE | null | -2.688088 | [
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] | [
8.313865,
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15.951006
] | [
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} | [
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[
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[
0.000564,
-0.044... |
{
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} | 36 | [
"B",
"Fe",
"Li",
"Mn",
"O"
] | 5 | {
"Li": 6,
"Mn": 4,
"Fe": 2,
"B": 6,
"O": 18
} | {
"Li": 3,
"Mn": 2,
"Fe": 1,
"B": 3,
"O": 9
} | Li3Mn2Fe(BO3)3 | AB2C3D3E9 | B-Fe-Li-Mn-O | 375.142689 | 3.21333 | 10.42063 | {
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"symbol": "Pm",
"number": 6,
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"version": "2.5.0"
} | {
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[
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],
[
0,
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]
],
"pbc": [
true,
... | -264.817487 | [
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[
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0.012... | [
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] | mp-778859 | 0.3072 | PBE | -1.991931 | -5.729074 | [
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7.510103,
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7.548636,
7.512638,
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7.5... | [
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0.142596,
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0.15025... | {
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} | [
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{
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} | 5 | [
"Ag",
"O",
"Sm"
] | 3 | {
"Sm": 1,
"Ag": 1,
"O": 3
} | {
"Sm": 1,
"Ag": 1,
"O": 3
} | SmAgO3 | ABC3 | Ag-O-Sm | 87.818828 | 5.79034 | 17.563766 | {
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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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... | -30.817969 | [
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[
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] | [
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41.24420256,
-50.1808829,
85.45369754,
-38.77391921,
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] | matpes-20240214_1075933_3 | 0 | PBE | null | -3.796364 | [
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0.7530132109,
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} | [
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[
... |
{
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"build_date": "2025-03-20 14:40:49.899938+00:00",
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} | 4 | [
"Cs",
"Np"
] | 2 | {
"Cs": 1,
"Np": 3
} | {
"Cs": 1,
"Np": 3
} | CsNp3 | AB3 | Cs-Np | 130.693352 | 10.722336 | 32.673338 | {
"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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... | -32.705303 | [
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[
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[
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] | [
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-3.58455942,
5.24115314,
-54.12407898,
-3.60685566,
1.86614245
] | matpes-20240214_1184047_6 | 0 | PBE | null | -2.665643 | [
0.4901322548,
0.7794312944,
0.9405407002,
0.2689796128
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"md_pressure": 1,
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"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | null | null |
{
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} | 6 | [
"Ba",
"F",
"P",
"Zn"
] | 4 | {
"Ba": 2,
"Zn": 1,
"P": 2,
"F": 1
} | {
"Ba": 2,
"Zn": 1,
"P": 2,
"F": 1
} | Ba2ZnP2F | ABC2D2 | Ba-F-P-Zn | 143.288755 | 4.878972 | 23.881459 | {
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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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... | -22.968296 | [
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[
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[
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-0.00127... | [
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43.03325986,
-0.69289952,
-5.03375695,
-7.35740322,
14.75946472
] | matpes-20240214_1214553_3 | 0 | PBE | null | -2.670901 | [
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1.2735121509,
1.7920271256,
0.5542762803,
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"bond_order_sums": [
3.461108,
2.349829
],
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6.031988,
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],
"dipoles": [
[
-0.061809,
0.406518,
-0.399223
],
[
-0.008327,
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]
],
"rsquared... |
{
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"run_id": null,
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"build_date": "2025-03-20 14:40:56.145257+00:00",
"license": null
} | 4 | [
"Cr",
"Nb",
"Tc"
] | 3 | {
"Nb": 1,
"Cr": 1,
"Tc": 2
} | {
"Nb": 1,
"Cr": 1,
"Tc": 2
} | NbCrTc2 | ABC2 | Cr-Nb-Tc | 65.525727 | 8.639078 | 16.381432 | {
"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,
0
],
[
-1.6667791147,
4.9508477882,
0
],
[
-2.3049704078,
-1.6230081383,
2.3333941516
... | -37.332078 | [
[
-0.50425836,
-0.95169391,
1.33655662
],
[
0.4308519,
-1.23004974,
0.5900464
],
[
0.20755507,
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-1.26270019
],
[
-0.13414861,
1.6503267,
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]
] | [
-120.94178667,
80.64725694,
65.57868314,
103.95474028,
-38.4952977,
-143.822371
] | matpes-20240214_1095968_1 | 0 | PBE | null | -5.636315 | [
1.7165026625,
1.4306678429,
1.3856027034,
1.7839117263
] | [
10.365269,
11.727369,
13.429057,
13.478304
] | [
-0.000876,
0.007843,
-0.001894,
-0.002069
] | {
"original_mp_id": "mp-1095968",
"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"
} | [
0.105683,
0.108237,
-0.112098,
-0.101822
] | {
"partial_charges": [
0.390094,
0.188257,
-0.291448,
-0.286903
],
"bond_order_sums": [
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4.24059,
5.500062,
5.255889
],
"spin_moments": [
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0.007705,
-0.001932,
-0.002091
],
"dipoles": [
[
-0.033844,
-0.063917,
0.05411... |
{
"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 14:41:24.176955+00:00",
"license": null
} | 5 | [
"Ho",
"Mn",
"Si"
] | 3 | {
"Ho": 1,
"Mn": 2,
"Si": 2
} | {
"Ho": 1,
"Mn": 2,
"Si": 2
} | Ho(MnSi)2 | AB2C2 | Ho-Mn-Si | 76.927892 | 7.144365 | 15.385578 | {
"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": [
[
3.7367180444,
0,
0
],
[
-0.5797227513,
3.0078112104,
0
],
[
-1.7999882582,
1.8369742603,
6.8445189648
... | -35.485706 | [
[
0.83661871,
0.5572965,
0.34830574
],
[
0.64759833,
0.87913954,
-0.4792826
],
[
-0.34813617,
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0.4495792
],
[
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-0.0719919,
-0.43801723
],
[
-0.94024417,
-1.07234118,
0.1194149
]
] | [
155.50951626,
54.81312832,
48.79832081,
-28.87894721,
43.07500731,
106.37816988
] | matpes-20240214_5796_27 | 0 | PBE | null | -3.848215 | [
1.0638736501,
1.1924687579,
0.6392529977,
0.4851741342,
1.4311654775
] | [
19.937053,
13.108642,
13.188563,
4.410118,
4.355624
] | [
3.557195,
1.64499,
1.357808,
-0.072603,
-0.088869
] | {
"original_mp_id": "mp-5796",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 768,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.602642,
0.376925,
0.374037,
-0.682854,
-0.67075
] | {
"partial_charges": [
0.661857,
0.060088,
0.032493,
-0.393489,
-0.360949
],
"bond_order_sums": [
3.126549,
4.390621,
4.49752,
4.51862,
4.518366
],
"spin_moments": [
4.548727,
1.07802,
0.891481,
-0.053181,
-0.066527
],
"dipoles": [
[
-0... |
{
"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 14:40:59.158845+00:00",
"license": null
} | 4 | [
"Ag",
"Au",
"Ba"
] | 3 | {
"Ba": 2,
"Ag": 1,
"Au": 1
} | {
"Ba": 2,
"Ag": 1,
"Au": 1
} | Ba2AgAu | ABC2 | Ag-Au-Ba | 343.380043 | 2.802329 | 85.845011 | {
"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": [
[
5.074524238,
0,
0
],
[
-1.4959976849,
4.7682128869,
0
],
[
-1.1504478282,
-1.5754281503,
14.1913621184
... | -12.245101 | [
[
-0.05846978,
0.14857048,
-0.29355509
],
[
0.21552017,
-0.15561094,
0.7347528
],
[
-0.14192804,
0.10974953,
-0.15464307
],
[
-0.01512235,
-0.10270908,
-0.28655465
]
] | [
-8.29024545,
-10.96120403,
-9.64381244,
0.96402216,
-0.73778401,
0.24279847
] | matpes-20240214_1097642_12 | 0 | PBE | null | -2.285584 | [
0.3341653686,
0.7813612388,
0.2368607333,
0.3047809181
] | [
8.901379,
8.752485,
11.900152,
12.445984
] | [
0.079457,
0.101512,
0.106921,
0.158967
] | {
"original_mp_id": "mp-1097642",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 232,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.163678,
0.155414,
-0.125272,
-0.19382
] | {
"partial_charges": [
0.84881,
1.020788,
-0.743785,
-1.125812
],
"bond_order_sums": [
2.006507,
1.874121,
1.587998,
2.198325
],
"spin_moments": [
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0.13243,
0.086532,
0.128029
],
"dipoles": [
[
-0.096473,
0.059275,
-0.468623
... |
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