Name: a-AlOx_JCP_2020 Extended ID: a-AlOx_JCP_2020__Li-Ando-Watanabe__DS_70btumen3361_0 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. Authors: Wenwen Li Yasunobu Ando Satoshi Watanabe DOI: 10.60732/96296d27 Calculated Property Types: atomic_forces cauchy_stress energy Elements: Al (43.36%) O (56.64%) Methods: DFT-PBE Software: VASP Number of Configurations: 123,560 Number of Atoms: 4,541,194 Publication Link: https://doi.org/10.1063/5.0026289 Data Source Link: https://doi.org/10.24435/materialscloud:y1-zd