This is a data repository to support the main work
"Density Functional Tight-Binding Model for Lithium-Silicon Alloys". Ma. B. Oviedo, F. Fernandez, M. Otero, E. P. M. Lieva, S. A. Paz. J. Phys. Chem. A 2023, 127, 11, 2637-2645. DOI: 10.1021/acs.jpca.3c00075.
A preprint of this publication can be found at ChemRxiv, DOI: 10.26434/chemrxiv-2022-5s955.
The crystal/ folder contains the crystal structures used to train the
model, according to the procedure described in the main publication.
The amorphous/ folder contains the amorphous structures used to
validate the model, as explained in the main work.
The lisi/ folder contains the .skf files for Li-Li, Li-Si and Si-Si
corresponding to the parameter set B, as described in the main publication.
This work is licensed under the Creative Commons Attribution-ShareAlike 4.0 International License. To view a copy of this license, consult the LICENSE file or visit http://creativecommons.org/licenses/by-sa/4.0/ .
NOTE: The rights holder(s) for this work explicitly require that the attribution conditions of this license are enforced. Use in part or in whole of this data is permitted only under the condition that the scientific background of the Licensed Material will be CITED IN ANY PUBLICATIONS ARISING FROM ITS USE. The required references are specified in this file and must be included in resulting works.
The data in the crystal/ folder are constructed using several structures
from Materials Project (mp codes 135, 569849, 672287, 1201871, 1314, 795 and
149). Content from Materials Project is also licensed under the Creative
Commons Attribution-ShareAlike 4.0 International License. The current primary
citation for Material Project is:
Anubhav Jain, Shyue Ping Ong, Geoffroy Hautier, Wei Chen, William Davidson Richards, Stephen Dacek, Shreyas Cholia, Dan Gunter, David Skinner, Gerbrand Ceder, and Kristin A. Persson , "Commentary: The Materials Project: A materials genome approach to accelerating materials innovation", APL Materials 1, 011002 (2013) https://doi.org/10.1063/1.4812323
"Density Functional Tight-Binding Model for Lithium-Silicon Alloys". Ma. B. Oviedo, F. Fernandez, M. Otero, E. P. M. Lieva, S. A. Paz. J. Phys. Chem. A 2023, 127, 11, 2637-2645. DOI: 10.1021/acs.jpca.3c00075.