---
configs:
- config_name: default
  data_files: "co/*.parquet"
- config_name: info
  data_files: "ds.parquet"
- config_name: configuration_sets
  data_files: "cs/*.parquet"
- config_name: config_set_mapping
  data_files: "cs_co_map/*.parquet"
license: cc-by-4.0
tags:
- molecular dynamics
- mlip
- interatomic potential
pretty_name: a-AlOx JCP 2020
---
### <details><summary>Cite this dataset </summary>Li, W., Ando, Y., and Watanabe, S. _a-AlOx JCP 2020_. ColabFit, 2023. https://doi.org/10.60732/96296d27</details>  
#### This 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_70btumen3361_0  
#### Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.  
https://materials.colabfit.org
<br><hr>  
# Dataset  Name  
a-AlOx JCP 2020  
### Description  
This dataset was used for the training of an MLIP for amorphous alumina (a-AlOx). Two configurations sets correspond to i) the actual training data and ii) additional reference data. Ab initio calculations were performedwith the Vienna Ab initio Simulation Package. The projector augmented wave method was used to treat the atomic core electrons,and the Perdew-Burke-Ernzerhof functional within the generalized gradient approximation was used to describe the electron-electron interactions. The cutoff energy for the plane-wave basis set was set to 550 eV during the ab initio calculation. The obtained reference database includes the DFT energies of 41,203 structures. The supercell size of the AlOx reference structures varied from 24 to 132 atoms. K-point values are given for structures with: Al0, Al12, Al24, Al48 and Al192.  
### Dataset authors  
Wenwen Li, Yasunobu Ando, Satoshi Watanabe  
### Publication  
https://doi.org/10.1063/5.0026289  
### Original data link  
https://doi.org/10.24435/materialscloud:y1-zd  
### License  
CC-BY-4.0  
### Number of unique molecular configurations  
123560  
### Number of atoms  
4541194  
### Elements included  
Al, O  
### Properties included  
energy, atomic forces  
<br>
<hr>  

# 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. If `cs/` 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).  
<br>
#### ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:  
- [Parquet parsing: example code](https://materials.colabfit.org/docs/how_to_use_parquet)  
- [Dataset info schema](https://materials.colabfit.org/docs/dataset_schema)  
- [Configuration schema](https://materials.colabfit.org/docs/configuration_schema)  
- [Configuration set schema](https://materials.colabfit.org/docs/configuration_set_schema)  
- [Configuration set to configuration mapping schema](https://materials.colabfit.org/docs/cs_co_mapping_schema)