Dataset

TiMoS_alloys_CMS2021



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Name TiMoS_alloys_CMS2021
Extended ID TiMoS_alloys_CMS2021_SilvaPolcarKramer__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
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_9gwga4vrgdl1_0
CS_lxszgr2nhxen_0
CS_mov3msks05p0_0
CS_obkupc8lwprj_0
Data Objects
ColabFit ID DS_jn819esw58ah_0
Files colabfitspec.json

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