Dataset
AENET_amorphous_LiSi_JCP2021
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| Name | AENET_amorphous_LiSi_JCP2021 |
|---|---|
| Extended ID | AENET_amorphous_LiSi_JCP2021__Chen-Morawietz-Markland-Artrith__DS_0nnbymlcjota_0 |
| Description | The amorphous LiSi data set comprises 45,169 atomic structures with compositions Li(x)Si (0.0≤x≤4.75) and the corresponding energies and interatomic forces, which were generated using an iterative approach based on an evolutionary algorithm and subsequent refinement, as described in detail in reference [15]. The data includes bulk, surface, and cluster structures with system sizes of up to 608 atoms. The energies and forces of the LiSi structures were obtained from DFT calculations using the Perdew-Burke-Ernzerhof [10] exchange-correlation functional and projector-augmented wave pseudopotentials [16], as implemented in the Vienna Ab-Initio Simulation Package (VASP) [17,18]. We employed a plane-wave basis set with an energy cutoff of 520 eV for the representation of the wavefunctions and a uniform gamma-centered k-point grid for the Brillouin zone integration, with a mesh density corresponding to a number of k points of at least 1000 divided by the number of atoms. The atomic positions and lattice parameters of all structures were optimized until residual forces were below 20 meV/Å. This dataset was also used for the construction of the ANN potential in Ref. [15] and [19]. [10] J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996). [15] N. Artrith, A. Urban, G. Ceder, J. Chem. Phys. 148 (2018) 241711. [16] P. E. Blöchl, Phys. Rev. B 50, 17953–17979 (1994). [17] G. Kresse, J. Furthmüller, Phys. Rev. B 54, 11169–11186 (1996). [18] Kresse, J. Furthmüller, Comput. Mater. Sci. 6, 15–50 (1996). [19] N. Artrith, A. Urban, Y. Wang, G. Ceder, arXiv:1901.09272, https://arxiv.org/pdf/1901.09272.pdf |
| Authors |
Michael S. Chen Tobias Morawietz Thomas E. Markland Nongnuch Artrith |
| DOI |
10.60732/ea8fd398
https://commons.datacite.org/doi.org/10.60732/ea8fd398 https://doi.datacite.org/dois/10.60732%2Fea8fd398 https://doi.org/10.60732/ea8fd398 Cite as: Chen, M. S., Morawietz, T., Markland, T. E., and Artrith, N. "AENET amorphous LiSi JCP2021." ColabFit, 2020. https://doi.org/10.60732/ea8fd398. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Calculated Property Types |
atomic_forces cauchy_stress energy |
| Elements |
Li (63.05%) Si (36.95%) |
| Number of Configurations | 44,652 |
| Number of Atoms | 5,741,142 |
| Links |
https://doi.org/10.24435/materialscloud:dx-ct http://doi.org/10.1063/5.0063880 |
| Configuration Sets by Name | (None) |
| Configuration Sets by ID | (None) |
| Calculated Properties | |
| ColabFit ID | DS_0nnbymlcjota_0 |
| Files | colabfitspec.json |
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