Download Dataset XYZ file
|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.
|Number of Data Objects
|Number of Configurations
|Number of Atoms
|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
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