Doped CsPbI3 -- ColabFit
Collection
Datasets from Eremin et al., CMS 2024 (https://doi.org/10.1016/j.commatsci.2023.112672) in ColabFit format • 2 items • Updated
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 | property_metadata_path string | configuration_metadata_path string | hash string | configuration_metadata string | property_metadata string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
PO_4468087362208012715215303 | 4468087362208012715215303576356071759702740459509479488604867493608499632855074026674011222490538190914330569609439983357724707582556056170576162882940663 | 2025-04-16T16:49:28 | DS_doj9b688juif_0 | 1 | VASP | DFT-PBE | -446.128421 | [
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PO_4548174274389482858111632 | 4548174274389482858111632273995469132770120591020650871631175094044645378033710214106628238539140818646060859957118176685581769921214366088891890092579553 | 2025-04-16T20:52:57 | DS_doj9b688juif_0 | 1 | VASP | DFT-PBE | -449.25016 | [
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] | null | data/MD/0883/MD_3889865056402970670380883.json | data/MD/5750/MD_1078280483634174533085750.json | null | "{\"dopant\": \"Cd\", \"num_substites\": 2, \"phase\": \"black\", \"relaxed_cell\": [[18.1813068, 0.(...TRUNCATED) | "{\"input\": {\"EDIFF\": 0.0001, \"EDIFFG\": 0.01, \"ENCUT\": {\"value\": 600, \"units\": \"eV\"}, \(...TRUNCATED) |
PO_5165654876929309081830591 | "516565487692930908183059121915318363782303628585720539690925885017190266500952189374359938334542478(...TRUNCATED) | 2025-04-16T15:14:03 | DS_doj9b688juif_0 | 1 | VASP | DFT-PBE | -445.639555 | [[0.0021645,0.00012106,-0.00132591],[-0.0030925,-0.00007255,-0.00225878],[0.0038689,0.00059901,-0.00(...TRUNCATED) | [] | null | null | null | -165.948321 | null | null | 0.007279 | 0.00203 | null | CO_1219843733342910296391123 | "121984373334291029639112386021797825072784424359747564864667395220345908282625353555781036148772767(...TRUNCATED) | "809162640129710991085960148531327216981755699856140510603251765802209159819865468384561827271805571(...TRUNCATED) | [[20.924,0.0,1.281225481267961e-15],[-1.1754159978216296e-15,19.196,1.1754159978216296e-15],[0.0,0.0(...TRUNCATED) | [[4.35051808,1.19975,14.728961499999999],[0.8804819199999988,17.99625,5.846461500000001],[9.58151808(...TRUNCATED) | [
true,
true,
true
] | Cd3Cs32I96Pb29 | Cd3Cs32I96Pb29 | A96B32C29D3 | [
"Cd",
"Cs",
"I",
"Pb"
] | [
0.01875,
0.2,
0.6,
0.18125
] | [55,55,55,55,55,55,55,55,55,55,55,55,55,55,55,55,55,55,55,55,55,55,55,55,55,55,55,55,55,55,55,55,48,(...TRUNCATED) | 160 | 4 | 0 | [
0,
0,
0
] | [
"yellow3Cd30_30"
] | null | data/MD/0883/MD_3889865056402970670380883.json | data/MD/6512/MD_4978907142001135823976512.json | null | "{\"dopant\": \"Cd\", \"num_substites\": 3, \"phase\": \"yellow\", \"relaxed_cell\": [[21.73087244, (...TRUNCATED) | "{\"input\": {\"EDIFF\": 0.0001, \"EDIFFG\": 0.01, \"ENCUT\": {\"value\": 600, \"units\": \"eV\"}, \(...TRUNCATED) |
PO_5155514767269215738984936 | "515551476726921573898493665512698893596023751162516901380736757856117464047660644199265541077814094(...TRUNCATED) | 2025-04-16T21:43:25 | DS_doj9b688juif_0 | 1 | VASP | DFT-PBE | -443.907341 | [[-0.00104594,-0.00292545,0.00213797],[0.0007743,-0.00050991,0.00203202],[-0.00307295,0.00132048,-0.(...TRUNCATED) | [] | null | null | null | -163.144451 | null | null | 0.008336 | 0.002457 | null | CO_1199464833389468962294650 | "119946483338946896229465072329203928001551624825355930264531747747816984399480677548471845086925544(...TRUNCATED) | "130888941875157489039713010000514616531926693861124578346536679811194312261361953425896084989053710(...TRUNCATED) | [[17.7122,0.0,1.0845594517928875e-15],[-1.0503305737567189e-15,17.1532,1.0503305737567189e-15],[0.0,(...TRUNCATED) | [[4.073274634,4.33204066,3.1180500000000007],[13.638748244,12.821159339999998,9.354150000000002],[8.(...TRUNCATED) | [
true,
true,
true
] | Cs32I96Pb29Zn3 | Cs32I96Pb29Zn3 | A96B32C29D3 | [
"Cs",
"I",
"Pb",
"Zn"
] | [
0.2,
0.6,
0.18125,
0.01875
] | [55,55,55,55,55,55,55,55,55,55,55,55,55,55,55,55,55,55,55,55,55,55,55,55,55,55,55,55,55,55,55,55,30,(...TRUNCATED) | 160 | 4 | 0 | [
0,
0,
0
] | [
"black3Zn30_30"
] | null | data/MD/0883/MD_3889865056402970670380883.json | data/MD/0903/MD_1298210387440715781390903.json | null | "{\"dopant\": \"Zn\", \"num_substites\": 3, \"phase\": \"black\", \"relaxed_cell\": [[18.3394198, -0(...TRUNCATED) | "{\"input\": {\"EDIFF\": 0.0001, \"EDIFFG\": 0.01, \"ENCUT\": {\"value\": 600, \"units\": \"eV\"}, \(...TRUNCATED) |
End of preview. Expand in Data Studio
Cite this dataset
Eremin, R. A., Humonen, I. S., Lazarev, A. A. K. V. D., Pushkarev, A. P., and Budennyy, S. A. doped CsPbI3 energetics train validate. ColabFit, 2023. https://doi.org/10.60732/16af950e
Cite this dataset
Eremin, R. A., Humonen, I. S., Lazarev, A. A. K. V. D., Pushkarev, A. P., and Budennyy, S. A. doped CsPbI3 energetics train validate. ColabFit, 2023. https://doi.org/10.60732/16af950eThis dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
https://materials.colabfit.org/id/DS_doj9b688juif_0
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Dataset Name
doped CsPbI3 energetics train validate
Description
The training + validation set from the doped CsPbI3 energetics dataset. This dataset was created to explore the effect of Cd and Pb substitutions on the structural stability of inorganic lead halide perovskite CsPbI3. CsPbI3 undergoes a direct to indirect band-gap phase transition at room temperature. The dataset contains configurations of CsPbI3 with low levels of Cd and Zn, which were used to train a GNN model to predict the energetics of structures with higher levels of substitutions.
Dataset authors
Roman A. Eremin, Innokentiy S. Humonen, Alexey A. Kazakov, Vladimir D. Lazarev, Anatoly P. Pushkarev, Semen A. Budennyy
Publication
https://doi.org/10.1016/j.commatsci.2023.112672
Original data link
https://github.com/AIRI-Institute/doped_CsPbI3_energetics
License
MIT
Number of unique molecular configurations
140
Number of atoms
22400
Elements included
Cd, Cs, I, Pb, Zn
Properties included
energy, formation energy, atomic forces
Usage
ds.parquet: Aggregated dataset information.co/directory: Configuration rows each include a structure, calculated properties, and metadata.cs/directory : Configuration sets are subsets of configurations grouped by some common characteristic. Ifcs/does not exist, no configurations sets have been defined for this dataset.cs_co_map/directory : The mapping of configurations to configuration sets (if defined).
ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
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Size of downloaded dataset files:
1.16 MB
Size of the auto-converted Parquet files:
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Number of rows:
285