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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[
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[
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[
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[
8.21499883225... | [
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true,
true
] | Cs8I25Pb8 | Cs8I25Pb8 | A25B8C8 | [
"Cs",
"I",
"Pb"
] | [
0.1951219512195122,
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] | 41 | 3 | 3 | [
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"Halide_Perovskite_Ion_Migration_MLFF_negative_iodide_interstitial__95"
] | 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_ee22eabaa589eaecc289ac96f | ee22eabaa589eaecc289ac96f6cf03186fd791c00ca1747a476fa9612a832c2f4c90bc8dc083f3dd047ca1a2bd1b09f9079d869c46bb2f892af6d9d919c83a26 | 2026-06-03T16:51:25 | DS_jofg74jvsu0t_0 | 1 | VASP | DFT-PBE+D3(BJ) | -119.35014 | [
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[
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[
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[
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[
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true,
true
] | Cs8I25Pb8 | Cs8I25Pb8 | A25B8C8 | [
"Cs",
"I",
"Pb"
] | [
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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_fa275ff6c36571a5e3231f097 | fa275ff6c36571a5e3231f097a68fb55074030c2f0c6e89843ca7a70d614a3307c28c877c5cd3958785d7546560ad92dd4e6613d4a365fdfdaae967a090c3f17 | 2026-06-03T16:51:25 | DS_jofg74jvsu0t_0 | 1 | VASP | DFT-PBE+D3(BJ) | -119.373642 | [
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[
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[
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[
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[
8.160820283... | [
true,
true,
true
] | Cs8I25Pb8 | Cs8I25Pb8 | A25B8C8 | [
"Cs",
"I",
"Pb"
] | [
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] | 41 | 3 | 3 | [
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] | [
"Halide_Perovskite_Ion_Migration_MLFF_negative_iodide_interstitial__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_99f52c669b590426d55e17db2 | 99f52c669b590426d55e17db2e43a1c4538bebf8d8f6d202aa538e7e0b6434845ce3915e704d84a67493c609cf5039a09d06f364a37d2f20d529746d3748927f | 2026-06-03T16:51:25 | DS_jofg74jvsu0t_0 | 1 | VASP | DFT-PBE+D3(BJ) | -119.152551 | [
[
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[
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[
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[
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6.8669307290425,
6.7907778161546
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[
8.12923569103... | [
true,
true,
true
] | Cs8I25Pb8 | Cs8I25Pb8 | A25B8C8 | [
"Cs",
"I",
"Pb"
] | [
0.1951219512195122,
0.6097560975609756,
0.1951219512195122
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] | 41 | 3 | 3 | [
1,
1,
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] | [
"Halide_Perovskite_Ion_Migration_MLFF_negative_iodide_interstitial__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_3735f79c8ed56fdec5730a5ce | 3735f79c8ed56fdec5730a5cee915236957e70390d5d1376e331d41e9f5fcecc1b4513224afad63f6240a43a5e37530c792861c785abcc941472de635984ea57 | 2026-06-03T16:51:25 | DS_jofg74jvsu0t_0 | 1 | VASP | DFT-PBE+D3(BJ) | -118.850866 | [
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[
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] | false | null | null | null | null | null | 1.926278 | 0.576741 | null | CO_008ecdf87988031ea6daef22e | 008ecdf87988031ea6daef22e5f76cdee68f455d39ad3339516f20e8a3c507e291821b2ae6ac4641bc3e36ea4f32c7e9a453ec82775168f5a51ec7db84c5a971 | 8213621dab4364b8fe8f180c26ec4c030c05e28367542c820b2301ab7060fea788dea5a6ca97552ff784f892fbe8947101bc2a68525b11a504ba02c5bc8643ea | [
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12.524508659934,
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[
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[
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6.85654399118748,
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[
8.0880055157... | [
true,
true,
true
] | Cs8I25Pb8 | Cs8I25Pb8 | A25B8C8 | [
"Cs",
"I",
"Pb"
] | [
0.1951219512195122,
0.6097560975609756,
0.1951219512195122
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] | 41 | 3 | 3 | [
1,
1,
1
] | [
"Halide_Perovskite_Ion_Migration_MLFF_negative_iodide_interstitial__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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