Dataset
TiMoS_alloys_CMS2021
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| Name | TiMoS_alloys_CMS2021 |
|---|---|
| Extended ID | TiMoS_alloys_CMS2021__Silva-Polcar-Kramer__DS_jn819esw58ah_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 |
| 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. |
| Calculated Property Types |
atomic_forces cauchy_stress energy |
| Elements |
Mo (16.82%) S (66.67%) Ti (16.52%) |
| Number of Configurations | 259 |
| Number of Atoms | 3,996 |
| Links |
https://eprints.soton.ac.uk/443461/ https://doi.org/10.1016/j.commatsci.2020.110044 |
| 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_9gwga4vrgdl1_0 CS_lxszgr2nhxen_0 CS_mov3msks05p0_0 CS_obkupc8lwprj_0 |
| Calculated Properties | |
| ColabFit ID | DS_jn819esw58ah_0 |
| Files | colabfitspec.json |
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