Dataset Viewer
chemical_formula_hill
string | chemical_formula_reduced
string | chemical_formula_anonymous
string | atomic_numbers
sequence | elements
sequence | elements_ratios
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int32 | nsites
int32 | cell
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sequence | atomization_energy
float64 | cauchy_stress
sequence | cauchy_stress_volume_normalized
bool | electronic_band_gap
float64 | electronic_band_gap_type
string | energy
float64 | formation_energy
float64 | max_force_norm
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| 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. | [
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Mo4S14Ti3 | Mo4S14Ti3 | A14B4C3 | [
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| 2023-12-02T06:36:08 | 7658555093926873795132186543343120765599003844790418589085749130351942455283094362761835369380027141995224846707735337578789497250227971848750967058708366 | CO_7658555093926873795132186 | TiMoS_alloys_CMS2021 | [
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| 2023-12-02T06:36:08 | 12398176054876461685409066594061054450470774941910208304817372657012858902627391175388291676686020091258400424759160673711281337317261820924622749065745208 | CO_1239817605487646168540906 | TiMoS_alloys_CMS2021 | [
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| 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. | [
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| 3 | 259 | 259 | 3,996 | 0 | 259 | 0 | 259 | 0 | 259 | -245.060618 | 6,026.381784 | 0 | 2023-12-02T01:36:23 | [
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End of preview. Expand
in Data Studio
Dataset
TiMoS alloys CMS2021
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.
Additional details stored in dataset columns prepended with "dataset_".
Dataset authors
Andrea Silva, Tomas Polcar, Denis Kramer
Publication
https://doi.org/10.1016/j.commatsci.2020.110044
Original data link
https://eprints.soton.ac.uk/443461/
License
CC-BY-4.0
Number of unique molecular configurations
259
Number of atoms
3996
Elements included
Mo, S, Ti
Properties included
energy, atomic forces, cauchy stress
Cite this dataset
Silva, A., Polcar, T., and Kramer, D. TiMoS alloys CMS2021. ColabFit, 2023. https://doi.org/10.60732/864a2df0
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