Dataset

TiMoS_alloys_CMS2021




Species content of dataset


Dataset viewer powered by Hugging Face

Name :
TiMoS_alloys_CMS2021
ColabFit ID :
Description :
Training set (DFT output) for CE models and MC simulation output for the manuscript 'Phase behaviour of (Ti:Mo)S2binary alloys arising from electron-lattice coupling'. The DFT calculations are performed using VASP 5.4.3, compiled with intel MPI and Intel MKL support.
Authors :
Andrea Silva, Tomas Polcar, Denis Kramer
DOI :
10.60732/864a2df0 https://commons.datacite.org/doi.org/10.60732/864a2df0 https://doi.datacite.org/dois/10.60732%2F864a2df0 https://doi.org/10.60732/864a2df0 Cite as: Silva, A., Polcar, T., and Kramer, D. "TiMoS alloys CMS2021." ColabFit, 2023. https://doi.org/10.60732/864a2df0.
For other citation formats, see the DataCite Fabrica page for this dataset.
Num. Configurations :
259
Num. Atoms :
3,996
Downloads :
21
Calculated Property Types :
cauchy_stress energy
Elements :
Mo (16.82%) S (66.67%) Ti (16.52%)
Methods :
DFT-SCAN+rVV10
Software :
VASP 5.4.3
Configuration Sets by Name :
Configuration Sets by ID :

No uploaded content is transferred in ownership from the original creators to ColabFit. All content is distributed under the license specified by its contributor who has stated that he or she has the authority to share it under the specified license.