Dataset

TiMoS_alloys_CMS2021


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Name :
TiMoS_alloys_CMS2021
Extended ID :
TiMoS_alloys_CMS2021__Silva-Polcar-Kramer__DS_jn819esw58ah_0
ColabFit ID :
DS_jn819esw58ah_0
Files :
colabfitspec.json
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 :
29
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
Publication Link :
https://doi.org/10.1016/j.commatsci.2020.110044
Data Source Link :
https://eprints.soton.ac.uk/443461/
Configuration Sets by Name :
Configuration Sets by ID :
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