property_id string | property_hash string | last_modified timestamp[us] | dataset_id string | multiplicity int32 | software string | method string | energy float64 | atomic_forces list | cauchy_stress list | cauchy_stress_volume_normalized bool | electronic_band_gap float64 | electronic_band_gap_type string | formation_energy float64 | adsorption_energy float64 | atomization_energy float64 | max_force_norm float64 | mean_force_norm float64 | energy_above_hull float64 | configuration_id string | configuration_hash string | structure_hash string | cell list | positions list | pbc list | chemical_formula_hill string | chemical_formula_reduced string | chemical_formula_anonymous string | elements list | elements_ratios list | atomic_numbers list | nsites int32 | nelements int32 | nperiodic_dimensions int32 | dimension_types list | names list | labels list | metadata string | has_forces bool | has_stress bool | element_filter string |
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] | null | {"input": {"description": "VASP PBE-D3-BJ single-point reference data stored in ML_AB training files. Plane-wave cutoff and k-point sampling are given only in the publication's Supporting Information.", "functional": "PBE with Grimme D3 dispersion, Becke-Johnson damping", "mlff": "VASP on-the-fly machine-learned force ... | true | true | ,Cs,I,Pb, |
PO_c6ee04158a189b5ecdd7825ac | c6ee04158a189b5ecdd7825ac6b608644866b5d24bfb2b3909e1dcccb2093e3186b68cc3b5bd19356ec04da69d4c8c951a7b8e7c47b218ec3a33f1cb20edc622 | 2026-06-03T16:50:59 | DS_3qkh1wmrfjz8_0 | 1 | VASP | DFT-PBE+D3(BJ) | -119.004596 | [
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[
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true,
true
] | Cs8I24Pb8 | CsI3Pb | A3BC | [
"Cs",
"I",
"Pb"
] | [
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PO_14e2d80955b7d38af0b730ac7 | 14e2d80955b7d38af0b730ac7ff3b714dde7a3fd516a445c9d4899abd2d8f46c9663d04ee7f847f85f47af03ffcab6e95962c239257576ef35156c479041438e | 2026-06-03T16:50:59 | DS_3qkh1wmrfjz8_0 | 1 | VASP | DFT-PBE+D3(BJ) | -118.81747 | [
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[
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true,
true,
true
] | Cs8I24Pb8 | CsI3Pb | A3BC | [
"Cs",
"I",
"Pb"
] | [
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0.6,
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] | 40 | 3 | 3 | [
1,
1,
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] | [
"Halide_Perovskite_Ion_Migration_MLFF_phase_transition__97"
] | null | {"input": {"description": "VASP PBE-D3-BJ single-point reference data stored in ML_AB training files. Plane-wave cutoff and k-point sampling are given only in the publication's Supporting Information.", "functional": "PBE with Grimme D3 dispersion, Becke-Johnson damping", "mlff": "VASP on-the-fly machine-learned force ... | true | true | ,Cs,I,Pb, |
PO_acb1e3101fde6fabf75cdcb55 | acb1e3101fde6fabf75cdcb55709d3ac6705bfb90f35eb6c1e64947ba1d6fcb6cd996aa442b305a2023c459af233e0dd141ec97384ac484281de2dbc720f10df | 2026-06-03T16:50:59 | DS_3qkh1wmrfjz8_0 | 1 | VASP | DFT-PBE+D3(BJ) | -118.825656 | [
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[
6.49365325... | [
true,
true,
true
] | Cs8I24Pb8 | CsI3Pb | A3BC | [
"Cs",
"I",
"Pb"
] | [
0.2,
0.6,
0.2
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82,
82,
82,
82,
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53,
53,
53,
53,
53,
53,
53
] | 40 | 3 | 3 | [
1,
1,
1
] | [
"Halide_Perovskite_Ion_Migration_MLFF_phase_transition__98"
] | null | {"input": {"description": "VASP PBE-D3-BJ single-point reference data stored in ML_AB training files. Plane-wave cutoff and k-point sampling are given only in the publication's Supporting Information.", "functional": "PBE with Grimme D3 dispersion, Becke-Johnson damping", "mlff": "VASP on-the-fly machine-learned force ... | true | true | ,Cs,I,Pb, |
PO_cec0c4ec483157d9d28a470f9 | cec0c4ec483157d9d28a470f97a9eee8190ccf813f54c77e08a7a217775d69a32fee44943123268b1c799d0d8ca21ad62c0f461e0a76ee4c0f1edd2a995d324c | 2026-06-03T16:50:59 | DS_3qkh1wmrfjz8_0 | 1 | VASP | DFT-PBE+D3(BJ) | -118.882085 | [
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[
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6.25306414890336
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[
6.474044217574... | [
true,
true,
true
] | Cs8I24Pb8 | CsI3Pb | A3BC | [
"Cs",
"I",
"Pb"
] | [
0.2,
0.6,
0.2
] | [
82,
82,
82,
82,
82,
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82,
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53,
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53,
53,
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53,
53,
53,
53,
53
] | 40 | 3 | 3 | [
1,
1,
1
] | [
"Halide_Perovskite_Ion_Migration_MLFF_phase_transition__99"
] | null | {"input": {"description": "VASP PBE-D3-BJ single-point reference data stored in ML_AB training files. Plane-wave cutoff and k-point sampling are given only in the publication's Supporting Information.", "functional": "PBE with Grimme D3 dispersion, Becke-Johnson damping", "mlff": "VASP on-the-fly machine-learned force ... | true | true | ,Cs,I,Pb, |
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