Dataset
TiMoS_alloys_CMS2021
Download Dataset XYZ file
| Name | TiMoS_alloys_CMS2021 |
|---|---|
| Extended ID | TiMoS_alloys_CMS2021_SilvaPolcarKramer__DS_xp7owpcgkumn_0 |
| 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 |
| Elements |
Mo (16.82%) S (66.67%) Ti (16.52%) |
| Number of Data Objects | 259 |
| Number of Configurations | 259 |
| Number of Atoms | 3,996 |
| Links |
https://doi.org/10.1016/j.commatsci.2020.110044 https://eprints.soton.ac.uk/443461/ |
| Configuration Sets by Name |
CE_ML_1H — Configurations of machine learning 1H CE_ML_1T — Configurations of machine learning 1T CE_bulk_1T — Configurations of bulk state 1T phase octahedral symmetry CE_bulk_2H — Configurations of bulk state 2H phase trigonal prismatic coordination |
| Configuration Sets by ID |
CS_ldo1ajcgxobf_0 CS_xdxh14wea0kz_0 CS_frkg61o9lckl_0 CS_lfahsgkgvxgr_0 |
| Data Objects | |
| ColabFit ID | DS_xp7owpcgkumn_0 |
| Files | colabfitspec.json |
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.