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 | [
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"Ta": 1,
"Mn": 2
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} | 3 | [
"Ni",
"Th"
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"Th": 1,
"Ni": 2
} | {
"Th": 1,
"Ni": 2
} | ThNi2 | AB2 | Ni-Th | 64.735724 | 8.963113 | 21.578575 | {
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} | 4 | [
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"Co": 2,
"S": 2
} | {
"Co": 1,
"S": 1
} | CoS | AB | Co-S | 49.83311 | 6.064484 | 12.458278 | {
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} | [
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} | 4 | [
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"Te": 2
} | {
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"Sm": 1,
"Te": 2
} | NaSmTe2 | ABC2 | Na-Sm-Te | 131.150903 | 5.425991 | 32.787726 | {
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} | 4 | [
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} | {
"Ca": 3,
"Os": 1
} | Ca3Os | AB3 | Ca-Os | 113.789338 | 4.530632 | 28.447334 | {
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} | 4 | [
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"W"
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"N": 2
} | {
"Li": 1,
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"N": 2
} | LiWN2 | ABC2 | Li-N-W | 63.296354 | 5.73993 | 15.824089 | {
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[
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} | 6 | [
"Cr",
"N"
] | 2 | {
"Cr": 2,
"N": 4
} | {
"Cr": 1,
"N": 2
} | CrN2 | AB2 | Cr-N | 76.546454 | 3.471327 | 12.757742 | {
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} | 5 | [
"Co",
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"O": 3
} | PaCoO3 | ABC3 | Co-O-Pa | 67.008768 | 8.375141 | 13.401754 | {
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8.12624,
8.754572,
7.437975,
7.284549,
7.337274,
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0.037967,
0.039049,
0.027328,
0.028093
] | {
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"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 98,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.416367,
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0.813071,
-0.794932,
-0.77095,
-0.76328,
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] | {
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],
"spin_moments": [
0.001673,
0.... |
{
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"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:56:23.462360+00:00",
"license": null
} | 4 | [
"Al",
"Sb",
"Tc"
] | 3 | {
"Al": 1,
"Tc": 2,
"Sb": 1
} | {
"Al": 1,
"Tc": 2,
"Sb": 1
} | AlTc2Sb | ABC2 | Al-Sb-Tc | 89.718817 | 6.380566 | 22.429704 | {
"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,
0
],
[
-1.1342911269,
3.6348061298,
0
],
[
-2.979746682,
-0.6074474185,
3.4653521663
... | -80.74515 | [
[
-0.33297912,
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],
[
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],
[
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],
[
-1.28897186,
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]
] | [
15.22396876,
-13.54628178,
-62.8881381,
45.07304988,
-25.59326467,
-82.34963797
] | matpes-20240214_1097542_4 | 0 | r2SCAN | null | -3.775867 | [
0.8576243163,
1.3581987364,
1.5317523615,
1.615286893
] | [
1.613487,
13.284971,
13.600434,
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] | [
-0.000061,
0.001915,
-0.000583,
-0.000226
] | {
"original_mp_id": "mp-1097542",
"materials_project_version": "v2022.10.28",
"md_ensemble": "NpT",
"md_temperature": 300,
"md_pressure": 1,
"md_step": 243,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
-0.390483,
0.164724,
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] | {
"partial_charges": [
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],
"bond_order_sums": [
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],
"spin_moments": [
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0.001912,
-0.000565,
-0.000233
],
"dipoles": [
[
-0.087081,
-0.003651,
-0.0455... |
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