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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} | 16 | [
"Al",
"H",
"Li"
] | 3 | {
"Li": 4,
"Al": 4,
"H": 8
} | {
"Li": 1,
"Al": 1,
"H": 2
} | LiAlH2 | ABC2 | Al-H-Li | 157.78747 | 1.512849 | 9.861717 | {
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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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... | -47.350389 | [
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} | [
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"bond_order_sums": [
0.772912,
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0.659... |
{
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"build_date": "2025-03-20 14:41:05.777892+00:00",
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} | 5 | [
"Ce",
"Co",
"Si"
] | 3 | {
"Ce": 1,
"Co": 1,
"Si": 3
} | {
"Ce": 1,
"Co": 1,
"Si": 3
} | CeCoSi3 | ABC3 | Ce-Co-Si | 80.79926 | 5.822333 | 16.159852 | {
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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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... | -32.262668 | [
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[
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[
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] | [
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79.62559252,
19.48393905,
-56.8297193,
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] | matpes-20240214_1226614_3 | 0 | PBE | null | -5.33652 | [
0.5038312383,
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0.811506422,
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"md_temperature": 300,
"md_pressure": 1,
"md_step": 237,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
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"dipoles": [
[
... |
{
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"build_date": "2025-03-20 14:40:02.146029+00:00",
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} | 2 | [
"Ag",
"Y"
] | 2 | {
"Y": 1,
"Ag": 1
} | {
"Y": 1,
"Ag": 1
} | YAg | AB | Ag-Y | 50.249711 | 6.502545 | 25.124856 | {
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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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"lattice": {
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[
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... | -8.905887 | [
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],
[
-0.18619426,
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]
] | [
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-4.31109009,
-27.02149664,
46.56791307,
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] | matpes-20240214_2474_5 | 0 | PBE | null | -3.225343 | [
0.262899678,
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] | [
10.036831,
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] | [
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"md_pressure": 1,
"md_step": 22,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
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[
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],
"rsquared_m... |
{
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} | 5 | [
"Ce",
"Cr",
"O"
] | 3 | {
"Ce": 1,
"Cr": 1,
"O": 3
} | {
"Ce": 1,
"Cr": 1,
"O": 3
} | CeCrO3 | ABC3 | Ce-Cr-O | 70.233039 | 5.676994 | 14.046608 | {
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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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... | -42.273522 | [
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] | [
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12.59358214,
28.63068123,
3.08118565,
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] | matpes-20240214_20530_24 | 0 | PBE | null | -6.150033 | [
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0.696449085,
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] | [
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"md_pressure": 1,
"md_step": 48,
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} | [
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[
... |
{
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} | 2 | [
"Ge",
"Sb"
] | 2 | {
"Ge": 1,
"Sb": 1
} | {
"Ge": 1,
"Sb": 1
} | GeSb | AB | Ge-Sb | 57.180148 | 5.64547 | 28.590074 | {
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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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... | -7.50278 | [
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[
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] | [
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0.91613246,
48.53764714,
-5.58597837,
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] | matpes-20240214_1224310_35 | 0 | PBE | null | -2.646663 | [
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1.012331309
] | [
13.966509,
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} | [
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[
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],
"rsquared_m... |
{
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"build_date": "2025-03-20 14:41:35.493592+00:00",
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} | 5 | [
"Mn",
"Si",
"Yb"
] | 3 | {
"Yb": 1,
"Mn": 2,
"Si": 2
} | {
"Yb": 1,
"Mn": 2,
"Si": 2
} | Yb(MnSi)2 | AB2C2 | Mn-Si-Yb | 80.511262 | 6.993647 | 16.102252 | {
"crystal_system": "Tetragonal",
"symbol": "I4/mmm",
"number": 139,
"point_group": "4/mmm",
"symprec": 0.1,
"angle_tolerance": 5,
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} | {
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[
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[
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],
"pbc":... | -34.97584 | [
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[
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-40.75348722,
0,
-0.00000734,
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] | matpes-20240214_13398_0 | 0 | PBE | null | -4.238383 | [
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0,
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"md_pressure": 1,
"md_step": 0,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | null | null |
{
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"build_date": "2025-03-20 14:41:41.343777+00:00",
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} | 16 | [
"Na",
"O",
"Te"
] | 3 | {
"Na": 4,
"Te": 2,
"O": 10
} | {
"Na": 2,
"Te": 1,
"O": 5
} | Na2TeO5 | AB2C5 | Na-O-Te | 380.437611 | 2.213628 | 23.777351 | {
"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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... | -71.6735 | [
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[
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0.1794... | [
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31.77190714,
29.68911396,
-7.32304954,
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5.0554377
] | matpes-20240214_1188958_7 | 0 | PBE | null | -3.373467 | [
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"angle_tolerance": 5,
"version": "2.5.0"
} | {
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[
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... | -20.036533 | [
[
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[
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] | [
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-66.94407994,
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] | matpes-20240214_631435_24 | 0 | PBE | null | -4.495482 | [
1.9364875948,
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] | [
12.726643,
14.048833,
7.224524
] | [
0.011767,
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"md_temperature": 300,
"md_pressure": 1,
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"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
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] | {
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[
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],
[
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... |
{
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"build_date": "2025-03-20 14:41:24.025911+00:00",
"license": null
} | 5 | [
"O",
"Pm",
"Ti"
] | 3 | {
"Pm": 1,
"Ti": 1,
"O": 3
} | {
"Pm": 1,
"Ti": 1,
"O": 3
} | PmTiO3 | ABC3 | O-Pm-Ti | 68.239402 | 5.861219 | 13.64788 | {
"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": [
[
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0,
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],
[
0.1640652268,
7.2911037581,
0
],
[
0.0245913877,
0.6331332183,
3.0537806792
... | -44.448134 | [
[
0.14485025,
-0.03666358,
0.0960874
],
[
-0.37977481,
0.65701145,
-0.19555992
],
[
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[
0.06085061,
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0.14836928
],
[
-0.15823687,
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0.14851881
]
] | [
4.98160225,
-155.88541984,
-3.09823459,
10.01497123,
5.59966088,
-5.43074164
] | matpes-20240214_2647018_1 | 0 | PBE | null | -6.462698 | [
0.1776474077,
0.7836687017,
1.0168364982,
0.1613772441,
0.4018616171
] | [
13.248374,
8.057865,
7.088583,
7.296739,
7.308438
] | [
4.412334,
0.049205,
-0.000873,
0.005052,
-0.015439
] | {
"original_mp_id": "mp-2647018",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 138,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
1.112769,
1.148718,
-0.696489,
-0.648778,
-0.91622
] | {
"partial_charges": [
1.627863,
1.838001,
-1.022297,
-1.227711,
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],
"bond_order_sums": [
2.782139,
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],
"spin_moments": [
4.489695,
0.019717,
-0.015162,
0.00011,
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],
"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 14:41:03.765282+00:00",
"license": null
} | 5 | [
"Cl",
"H",
"O"
] | 3 | {
"H": 3,
"Cl": 1,
"O": 1
} | {
"H": 3,
"Cl": 1,
"O": 1
} | H3ClO | ABC3 | Cl-H-O | 68.976919 | 1.311452 | 13.795384 | {
"crystal_system": "Trigonal",
"symbol": "R3m",
"number": 160,
"point_group": "3m",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
3.74330186,
-2.39093464,
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],
[
3.74330186,
2.39093464,
0.1607969
],
[
2.0537444,
0,
3.94168388... | -21.416463 | [
[
0.00022629,
0.00235105,
-0.00138562
],
[
-0.00143508,
0,
0.0023322
],
[
0.00022629,
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],
[
0.00426651,
0,
0.00190657
],
[
-0.00328402,
0,
-0.00146752
]
] | [
0.2735687,
-0.11923141,
-0.04079275,
0,
0.17552986,
0
] | mp-2802611 | 5.5 | PBE | -0.889494 | -3.251914 | [
0.0027383546,
0.0027383593,
0.0027383546,
0.0046731271,
0.0035969991
] | [
0.38366,
0.38366,
0.38366,
7.671004,
7.178015
] | [
0.000001,
0.000001,
0.000001,
0.000005,
-0.000007
] | {
"original_mp_id": "mp-2802611",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
0.266087,
0.266089,
0.266091,
-0.266345,
-0.531922
] | {
"partial_charges": [
0.37859,
0.378592,
0.378594,
-0.508192,
-0.627583
],
"bond_order_sums": [
0.959748,
0.959746,
0.959743,
1.027722,
2.312922
],
"spin_moments": [
0.000001,
0.000001,
0.000001,
-0.000003,
0.000001
],
"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 14:41:17.106340+00:00",
"license": null
} | 5 | [
"F",
"N",
"Sn"
] | 3 | {
"Sn": 1,
"N": 2,
"F": 2
} | {
"Sn": 1,
"N": 2,
"F": 2
} | Sn(NF)2 | AB2C2 | F-N-Sn | 115.010397 | 2.667021 | 23.002079 | {
"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": [
[
4.4162345585,
0,
0
],
[
1.742214829,
7.6207727381,
0
],
[
-0.3867357049,
-2.2169504756,
3.4173224619
... | -29.906664 | [
[
0.1348026,
0.36924991,
0.24209279
],
[
0.29643702,
-0.27113542,
0.15305362
],
[
-0.20467738,
0.68502579,
-0.07181797
],
[
-0.30463204,
-0.19093744,
0.14594381
],
[
0.0780698,
-0.59220284,
-0.46927226
]
] | [
23.49639085,
30.76345391,
40.84727415,
-15.44912332,
-8.97312878,
8.80645751
] | matpes-20240214_1069819_11 | 1.7086 | PBE | null | -4.420005 | [
0.4616558848,
0.4299008414,
0.7185478298,
0.3880172438,
0.759615397
] | [
12.408958,
5.063342,
4.965586,
7.785652,
7.776463
] | [
0.000134,
0.00002,
-0.000007,
0.000049,
0.000062
] | {
"original_mp_id": "mp-1069819",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 62,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.580436,
0.005089,
0.025208,
-0.319051,
-0.291681
] | {
"partial_charges": [
1.130158,
-0.032948,
0.024227,
-0.585023,
-0.536414
],
"bond_order_sums": [
2.361249,
2.882748,
2.925671,
1.208407,
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],
"spin_moments": [
0.00009,
0.00003,
0.000003,
0.000064,
0.000072
],
"dipoles": [
[
0.... |
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