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_4923273845879240468636296
|
4923273845879240468636296452424615393767953391944535017219117195451104317322479647404152349543690655250123091822965122476022133686968890407938794069525266
| 2025-04-16T16:22:12
|
DS_a2ftwj9b873a_0
| 1
|
VASP
|
DFT-PBE
| -440.875993
|
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[] | null | null | null | -162.596685
| null | null | 0.009143
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data/MD/0883/MD_3889865056402970670380883.json
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data/MD/9363/MD_6453565241687628291219363.json
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{"input": {"EDIFF": 0.0001, "EDIFFG": 0.01, "ENCUT": {"value": 600, "units": "eV"}, "kpoint-scheme": "gamma-centered"}, "hash": "3889865056402970670380883652639090535465382920842049666250562029678045600521308466600701946473213334527382760405787447962538417153139559934200207929835494", "id": "MD_3889865056402970670380883"}
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PO_1006584724486107545311335
|
10065847244861075453113357231491950010584941304153518169219686126479696747688475678356678743387332003862851606964987436553439256906474522205130244616693551
| 2025-04-17T17:56:16
|
DS_a2ftwj9b873a_0
| 1
|
VASP
|
DFT-PBE
| -440.908586
|
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data/MD/0883/MD_3889865056402970670380883.json
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data/MD/8320/MD_2828757648987757618848320.json
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0.025337886666666667, "space_group_number": 1, "supercell": "2x2x2", "hash": "2828757648987757618848320416531632798192897216341545861974290102266667832049842003030547705915549418885188091269934371033432179116418373776112640564676343", "id": "MD_2828757648987757618848320"}
|
{"input": {"EDIFF": 0.0001, "EDIFFG": 0.01, "ENCUT": {"value": 600, "units": "eV"}, "kpoint-scheme": "gamma-centered"}, "hash": "3889865056402970670380883652639090535465382920842049666250562029678045600521308466600701946473213334527382760405787447962538417153139559934200207929835494", "id": "MD_3889865056402970670380883"}
|
PO_4973841666766480380377762
|
4973841666766480380377762771543708573180702813427526569925315212717156019837634853049754592758101541841919757729159657064751221748649348255976445384220679
| 2025-04-16T21:30:02
|
DS_a2ftwj9b873a_0
| 1
|
VASP
|
DFT-PBE
| -443.089152
|
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[] | null | null | null | -164.809843
| null | null | 0.007758
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data/MD/0883/MD_3889865056402970670380883.json
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data/MD/2309/MD_1152776528475910971612309.json
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0.047495246666666664, "space_group_number": 1, "supercell": "2x4x1", "hash": "11527765284759109716123092001862933496680453265023820082575327323153895955860717125807757014497725959513920449078392417975189908076929453363704097328509728", "id": "MD_1152776528475910971612309"}
|
{"input": {"EDIFF": 0.0001, "EDIFFG": 0.01, "ENCUT": {"value": 600, "units": "eV"}, "kpoint-scheme": "gamma-centered"}, "hash": "3889865056402970670380883652639090535465382920842049666250562029678045600521308466600701946473213334527382760405787447962538417153139559934200207929835494", "id": "MD_3889865056402970670380883"}
|
PO_4626038108426478216619665
|
4626038108426478216619665521874750227777060216999825198409598354149775473215129058700611772746770352002683846453677256417194224506510382958277140142776017
| 2025-04-16T21:22:40
|
DS_a2ftwj9b873a_0
| 1
|
VASP
|
DFT-PBE
| -442.471754
|
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|
{"input": {"EDIFF": 0.0001, "EDIFFG": 0.01, "ENCUT": {"value": 600, "units": "eV"}, "kpoint-scheme": "gamma-centered"}, "hash": "3889865056402970670380883652639090535465382920842049666250562029678045600521308466600701946473213334527382760405787447962538417153139559934200207929835494", "id": "MD_3889865056402970670380883"}
|
PO_5089186237329551747263488
|
5089186237329551747263488236897678530269720278972460474579009144697913853199974832962532142907325551000634011698816022551533822693201046828570579163776788
| 2025-04-16T15:44:43
|
DS_a2ftwj9b873a_0
| 1
|
VASP
|
DFT-PBE
| -442.446651
|
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data/MD/9099/MD_1763185207587238204949099.json
| null |
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{"input": {"EDIFF": 0.0001, "EDIFFG": 0.01, "ENCUT": {"value": 600, "units": "eV"}, "kpoint-scheme": "gamma-centered"}, "hash": "3889865056402970670380883652639090535465382920842049666250562029678045600521308466600701946473213334527382760405787447962538417153139559934200207929835494", "id": "MD_3889865056402970670380883"}
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PO_5091392677787800822086233
|
5091392677787800822086233791842905700796375874579562060398489537559490831944831644159263105629775439952799428177496865531347504834667077158282203851787507
| 2025-04-16T17:59:53
|
DS_a2ftwj9b873a_0
| 1
|
VASP
|
DFT-PBE
| -439.251533
|
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data/MD/7683/MD_8222599751621392942947683.json
| null |
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{"input": {"EDIFF": 0.0001, "EDIFFG": 0.01, "ENCUT": {"value": 600, "units": "eV"}, "kpoint-scheme": "gamma-centered"}, "hash": "3889865056402970670380883652639090535465382920842049666250562029678045600521308466600701946473213334527382760405787447962538417153139559934200207929835494", "id": "MD_3889865056402970670380883"}
|
PO_1036399413171564424734739
|
10363994131715644247347391936424218497750223967470828568870785434756738982037075369330220539930062227657630273472605108068671987104876988309714551744149012
| 2025-04-16T21:56:50
|
DS_a2ftwj9b873a_0
| 1
|
VASP
|
DFT-PBE
| -441.00408
|
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| 4
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[
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[
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data/MD/0883/MD_3889865056402970670380883.json
|
data/MD/4835/MD_9884849593209030268414835.json
| null |
{"dopant": "Zn", "num_substites": 4, "phase": "black", "relaxed_cell": [[18.18522505, -0.3118715, -0.1173355], [-0.29915704, 17.3030879, 0.02279965], [-0.16442697, 0.03323411, 25.63769238]], "relaxed_positions": [[3.8062235377370373, 4.123645508687612, 3.2218318239575514], [13.9508304892717, 12.80764563092605, 9.712894685267795], [8.486976341201233, 0.0482343151827761, 3.1864036124493436], [0.395042580260635, 8.493153087150988, 22.43911034279858], [3.564218143998024, 3.86643521713678, 15.894083125212553], [13.692728119735673, 12.961467033348917, 22.146824910012477], [8.183086579401659, 0.1807437596107749, 15.929194914809006], [0.3047505375189693, 8.308477416165312, 9.70464311386216], [3.500456139357158, 12.659540687472004, 3.162216518797637], [14.003408392352972, 4.742634366626365, 9.598683331061125], [8.18640070207578, 8.82946346901453, 3.144932941155074], [0.12984587920118895, 17.05674631719634, 22.43125494689523], [3.8610354920227703, 12.81181444093736, 16.28780735640851], 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0.03137426333333334, "space_group_number": 1, "supercell": "2x2x2", "hash": "9884849593209030268414835787542777720642529619319513241575126682662373095983418762142046479979628649018162373782733070275252602205372209878505893146712044", "id": "MD_9884849593209030268414835"}
|
{"input": {"EDIFF": 0.0001, "EDIFFG": 0.01, "ENCUT": {"value": 600, "units": "eV"}, "kpoint-scheme": "gamma-centered"}, "hash": "3889865056402970670380883652639090535465382920842049666250562029678045600521308466600701946473213334527382760405787447962538417153139559934200207929835494", "id": "MD_3889865056402970670380883"}
|
PO_1099917370061114091777889
| "109991737006111409177788906046783034840028255794335812967490391533243377995336298783390673034038771(...TRUNCATED)
| 2025-04-16T18:13:42
|
DS_a2ftwj9b873a_0
| 1
|
VASP
|
DFT-PBE
| -437.846421
| [[0.00265617,-0.00198333,-0.00052725],[0.00035955,-0.0005344,0.00107993],[0.00046321,0.00027399,0.00(...TRUNCATED)
|
[] | null | null | null | -162.050695
| null | null | 0.008463
| 0.002336
| null |
CO_1066012091389331883789638
| "106601209138933188378963896821970759857467690928283870646116149535964281454272397174406328396336766(...TRUNCATED)
| "130724921787187314904308927452708852016959432772996761023116882359411200013103813676637898216966167(...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
] |
Cs32I96Pb27Zn5
|
Cs32I96Pb27Zn5
|
A96B32C27D5
|
[
"Cs",
"I",
"Pb",
"Zn"
] |
[
0.2,
0.6,
0.16875,
0.03125
] | [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
] |
[
"black5Zn1555_1555"
] | null |
data/MD/0883/MD_3889865056402970670380883.json
|
data/MD/8895/MD_3915318801152541226298895.json
| null | "{\"dopant\": \"Zn\", \"num_substites\": 5, \"phase\": \"black\", \"relaxed_cell\": [[18.49082669, 0(...TRUNCATED)
| "{\"input\": {\"EDIFF\": 0.0001, \"EDIFFG\": 0.01, \"ENCUT\": {\"value\": 600, \"units\": \"eV\"}, \(...TRUNCATED)
|
PO_5467539550027111006868740
| "546753955002711100686874059808755521865880603131600263368489161897590075964801999422711235434303916(...TRUNCATED)
| 2025-04-16T21:37:22
|
DS_a2ftwj9b873a_0
| 1
|
VASP
|
DFT-PBE
| -443.148542
| [[-0.00277066,0.00021599,0.00222637],[0.0000566,0.00273108,0.00139897],[-0.00252483,0.0002803,0.0007(...TRUNCATED)
|
[] | null | null | null | -164.869234
| null | null | 0.008917
| 0.001827
| null |
CO_6969452523675503012910072
| "696945252367550301291007271613353361983007505332702999592936153594572693064251327637079013626684919(...TRUNCATED)
| "788562532339238184515557963084532970290232099040796656829956748478341699042428338911532503922634430(...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
] |
Cs32I96Pb28Zn4
|
Cs8I24Pb7Zn
|
A24B8C7D
|
[
"Cs",
"I",
"Pb",
"Zn"
] |
[
0.2,
0.6,
0.175,
0.025
] | [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
] |
[
"yellow4Zn144_144"
] | null |
data/MD/0883/MD_3889865056402970670380883.json
|
data/MD/2723/MD_1021101280780609221072723.json
| null | "{\"dopant\": \"Zn\", \"num_substites\": 4, \"phase\": \"yellow\", \"relaxed_cell\": [[21.83524515, (...TRUNCATED)
| "{\"input\": {\"EDIFF\": 0.0001, \"EDIFFG\": 0.01, \"ENCUT\": {\"value\": 600, \"units\": \"eV\"}, \(...TRUNCATED)
|
PO_5521446696000258289819273
| "552144669600025828981927331469241750449714066057569368657804412766074139543801156978978942674169479(...TRUNCATED)
| 2025-04-16T17:03:28
|
DS_a2ftwj9b873a_0
| 1
|
VASP
|
DFT-PBE
| -440.264048
| [[-0.00057794,0.00407015,0.00109393],[0.00073651,-0.00098735,-0.00164254],[-2.18e-6,-0.00121714,0.00(...TRUNCATED)
|
[] | null | null | null | -163.413617
| null | null | 0.004381
| 0.0017
| null |
CO_6927722939523920596154067
| "692772293952392059615406761480274079051969768312918255800739263562548283888935568478184209318648993(...TRUNCATED)
| "982427943921829594316921450332462834100684489954769860240305656319139344515983254257907006833225388(...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
] |
Cd4Cs32I96Pb28
|
CdCs8I24Pb7
|
A24B8C7D
|
[
"Cd",
"Cs",
"I",
"Pb"
] |
[
0.025,
0.2,
0.6,
0.175
] | [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
] |
[
"black4Cd444_444"
] | null |
data/MD/0883/MD_3889865056402970670380883.json
|
data/MD/9167/MD_3850451088416790613109167.json
| null | "{\"dopant\": \"Cd\", \"num_substites\": 4, \"phase\": \"black\", \"relaxed_cell\": [[18.08421718, -(...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 test. ColabFit, 2023. https://doi.org/10.60732/e2e38c83
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 test. ColabFit, 2023. https://doi.org/10.60732/e2e38c83This 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_a2ftwj9b873a_0
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Dataset Name
doped CsPbI3 energetics test
Description
The test 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
60
Number of atoms
9600
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:
554 kB
Size of the auto-converted Parquet files:
554 kB
Number of rows:
125