Si-Al-Ti Seko, Togo, Tanaka -- ColabFit
Collection
Datasets from <https://doi.org/10.1103/PhysRevB.99.214108> 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_1000093737262265050414219
|
10000937372622650504142196052142598423896246685714711607604136057012679582355329709586403678969529740870337528863340177277647491532714226336945588277899876
| 2025-04-16T18:49:27
|
DS_dqascvm2baak_0
| 1
|
VASP
|
DFT-PBE
| -528.843708
|
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| null | null | null | null | null | 38.341963
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DS_dqascvm2baak_0
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DS_dqascvm2baak_0
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Ti32
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Ti
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A
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data/MD/8145/MD_4457947788862280625328145.json
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DS_dqascvm2baak_0
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VASP
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Ti64
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Ti
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data/MD/8145/MD_4457947788862280625328145.json
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DS_dqascvm2baak_0
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VASP
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DFT-PBE
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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"}
|
PO_1002385719720652416303917
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| 2025-04-16T18:16:44
|
DS_dqascvm2baak_0
| 1
|
VASP
|
DFT-PBE
| -682.036491
|
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Al64
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Al
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A
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[
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data/MD/8145/MD_4457947788862280625328145.json
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DS_dqascvm2baak_0
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VASP
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DFT-PBE
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Ti30
|
Ti
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A
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data/MD/8145/MD_4457947788862280625328145.json
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DS_dqascvm2baak_0
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VASP
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DFT-PBE
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Si20
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Si
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A
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| 1
| 3
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data/MD/8145/MD_4457947788862280625328145.json
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DS_dqascvm2baak_0
| 1
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VASP
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DFT-PBE
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| 2025-04-16T15:42:55
|
DS_dqascvm2baak_0
| 1
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VASP
|
DFT-PBE
| -403.818795
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Ti54
|
Ti
|
A
|
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| 1
| 3
|
[
1,
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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"}
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PO_1003136852565780212687528
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| 2025-04-16T15:44:09
|
DS_dqascvm2baak_0
| 1
|
VASP
|
DFT-PBE
| -42.791574
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| null | null | null | null | null | 0.554628
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CO_4494100592926524945243149
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Al16
|
Al
|
A
|
[
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[
1
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13,
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13,
13,
13,
13,
13
] | 16
| 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"}
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PO_1003262413930910144294925
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| 2025-04-16T18:22:24
|
DS_dqascvm2baak_0
| 1
|
VASP
|
DFT-PBE
| -198.611019
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DS_dqascvm2baak_0
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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 test. ColabFit, 2023. https://doi.org/10.60732/59585f0a
Cite this dataset
Seko, A., Togo, A., and Tanaka, I. Si Al Ti Seko PRB 2019 test. ColabFit, 2023. https://doi.org/10.60732/59585f0aThis 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_dqascvm2baak_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
Si Al Ti Seko PRB 2019 test
Description
Training 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
3989
Number of atoms
197628
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:
- Downloads last month
- 16
Size of downloaded dataset files:
11.1 MB
Size of the auto-converted Parquet files:
11.1 MB
Number of rows:
7,982