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----
-configs:
-- config_name: default
-  data_files: "main/*.parquet"
-license: cc0-1.0
-tags:
-- molecular dynamics
-- mlip
-- interatomic potential
-pretty_name: Si Al Ti Seko PRB 2019 train
----
-### 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
-  ### View on the ColabFit Exchange  
-https://materials.colabfit.org/id/DS_swqa99vqo249_0  
-# 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.  
-<br>Additional details stored in dataset columns prepended with "dataset_".  
-### 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  
-36155  
-### Number of atoms  
-1774664  
-### Elements included  
-Ti, Al, Si  
-### Properties included  
-energy, atomic forces, cauchy stress