Si-Al-Ti Seko, Togo, Tanaka -- ColabFit
Collection
Datasets from <https://doi.org/10.1103/PhysRevB.99.214108> in ColabFit format
•
2 items
•
Updated
Datasets:
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_1000035400948383682045791
|
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| 2025-04-16T18:57:08
|
DS_swqa99vqo249_0
| 1
|
VASP
|
DFT-PBE
| -137.690406
|
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| null | null | null | null | null | 26.253638
| 6.668824
| null |
CO_7021015700888307721838216
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|
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[
true,
true,
true
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Al54
|
Al
|
A
|
[
"Al"
] |
[
1
] |
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] | 54
| 1
| 3
|
[
1,
1,
1
] |
[
"Al_train_dataset_5"
] | null |
data/MD/8145/MD_4457947788862280625328145.json
| null | null | null |
{"input": {"ediff": 1e-05, "ediffg": 0.1, "energy-cutoff": {"value": "400 eV"}}, "hash": "4457947788862280625328145507668033450823709941565637269647255143243956914342759668784776728594075789443082630094446642945586917826447262582638445120675311", "id": "MD_4457947788862280625328145"}
|
PO_1000230638264028316628143
|
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| 2025-04-16T21:51:00
|
DS_swqa99vqo249_0
| 1
|
VASP
|
DFT-PBE
| -224.283337
|
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] | false
| null | null | null | null | null | 4.841737
| 1.972417
| null |
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Al64
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Al
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DS_swqa99vqo249_0
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Si16
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A
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PO_1000144175873991961751698
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DS_swqa99vqo249_0
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DS_swqa99vqo249_0
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Al12
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Al
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A
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| 1
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[
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data/MD/8145/MD_4457947788862280625328145.json
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PO_1000479355336506959512541
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DS_swqa99vqo249_0
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VASP
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Al16
|
Al
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A
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data/MD/8145/MD_4457947788862280625328145.json
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{"input": {"ediff": 1e-05, "ediffg": 0.1, "energy-cutoff": {"value": "400 eV"}}, "hash": "4457947788862280625328145507668033450823709941565637269647255143243956914342759668784776728594075789443082630094446642945586917826447262582638445120675311", "id": "MD_4457947788862280625328145"}
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PO_1000431816269851940540836
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| 2025-04-16T16:43:24
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DS_swqa99vqo249_0
| 1
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VASP
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DFT-PBE
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[
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true
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Al48
|
Al
|
A
|
[
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1
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13,
13,
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] | 48
| 1
| 3
|
[
1,
1,
1
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[
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data/MD/8145/MD_4457947788862280625328145.json
| null | null | null |
{"input": {"ediff": 1e-05, "ediffg": 0.1, "energy-cutoff": {"value": "400 eV"}}, "hash": "4457947788862280625328145507668033450823709941565637269647255143243956914342759668784776728594075789443082630094446642945586917826447262582638445120675311", "id": "MD_4457947788862280625328145"}
|
PO_1000598157207364115091708
|
1000598157207364115091708288551247820762318919699158451234989875874145639320644429810299124734514341452754768068545477768987173173530092505834472334986787
| 2025-04-16T18:26:36
|
DS_swqa99vqo249_0
| 1
|
VASP
|
DFT-PBE
| -187.343673
|
[
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DS_swqa99vqo249_0
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DS_swqa99vqo249_0
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Al48
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Al
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|
End of preview. Expand
in Data Studio
Cite this dataset
Seko, A., Togo, A., and Tanaka, I. Si Al Ti Seko PRB 2019 train. ColabFit, 2023. https://doi.org/10.60732/9b58ca47
Cite this dataset
Seko, A., Togo, A., and Tanaka, I. Si Al Ti Seko PRB 2019 train. ColabFit, 2023. https://doi.org/10.60732/9b58ca47This 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_swqa99vqo249_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
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Dataset Name
Si Al Ti Seko PRB 2019 train
Description
Test sets from Si_Al_Ti_Seko_PRB_2019. This dataset is compiled of 10,000 selected structures from the ICSD, divided into training and test sets. The dataset was generated for the purpose of training a MLIP with introduced high-order linearly independent rotational invariants up to the sixth order based on spherical harmonics. DFT calculations were carried out with VASP using the PBE cross-correlation functional and an energy cutoff of 400 eV.
Dataset authors
Atsuto Seko, Atsushi Togo, Isao Tanaka
Publication
https://doi.org/10.1103/PhysRevB.99.214108
License
CC0-1.0
Number of unique molecular configurations
36152
Number of atoms
1774526
Elements included
Al, Si, Ti
Properties included
energy, atomic forces, cauchy stress
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:
94.4 MB
Size of the auto-converted Parquet files:
94.4 MB
Number of rows:
72,311