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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} | 8 | [
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} | {
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"Ga": 1,
"Tc": 2
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} | 4 | [
"Pu",
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] | 2 | {
"Pu": 1,
"Sb": 3
} | {
"Pu": 1,
"Sb": 3
} | PuSb3 | AB3 | Pu-Sb | 111.173426 | 9.100495 | 27.793357 | {
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"symbol": "P1",
"number": 1,
"point_group": "1",
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} | [
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[
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0.033734... |
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} | 5 | [
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"N": 1
} | {
"Fe": 3,
"Ni": 1,
"N": 1
} | Fe3NiN | ABC3 | Fe-N-Ni | 54.327024 | 7.342934 | 10.865405 | {
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-0.0... |
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} | 16 | [
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} | {
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"Mo": 1,
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} | CeMoO2 | ABC2 | Ce-Mo-O | 254.051602 | 7.008269 | 15.878225 | {
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3.2989... |
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} | 4 | [
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} | {
"Cr": 1,
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} | CrCu2Si | ABC2 | Cr-Cu-Si | 48.954771 | 7.0273 | 12.238693 | {
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} | 22 | [
"Mn",
"O",
"Tl"
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"O": 14
} | {
"Mn": 2,
"Tl": 2,
"O": 7
} | Mn2Tl2O7 | A2B2C7 | Mn-O-Tl | 430.702918 | 4.862748 | 19.577405 | {
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} | 4 | [
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} | {
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"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
9.858342,
0,
0
],
[
-0.211547,
9.856072,
0
],
[
-4.604817,
-5.141976,
7.038655
]
],
"pbc"... | -42.141897 | [
[
0.42662947,
-0.41757077,
0.57159671
],
[
-0.42662947,
0.41757077,
-0.57159671
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
1.46577212,
1.3973412,
2.75857467,
-2.15277465,
2.19947653,
-1.5941241
] | matpes-20240214_1097306_0 | 0.1395 | r2SCAN | null | -0.802133 | [
0.826499154,
0.826499154,
0,
0
] | [
12.609884,
12.609883,
12.13847,
4.641763
] | [
5.09973,
5.09973,
1.071907,
-1.271368
] | {
"original_mp_id": "mp-1097306",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 0,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.207291,
0.207294,
-0.018391,
-0.396193
] | {
"partial_charges": [
0.334076,
0.334082,
-0.265149,
-0.403008
],
"bond_order_sums": [
2.055974,
2.055981,
1.723377,
2.392893
],
"spin_moments": [
5.195015,
5.195013,
1.015244,
-1.40523
],
"dipoles": [
[
-0.013948,
0.013652,
-0.01852
... |
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