This dataset corresponds to the manuscript with ID: ja-2024-04201s. The DOI will be made public upon the acceptance or publication of the article.
This dataset includes structural information for the MCS and OCS configurations of $ABX_2$ compounds, along with the principal input data used for each calculation.
-----upload_Materials_Cloud/
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|-----AgBiS2_HSE_poscars/
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|-----all-ABX2_HSE_poscars_energy/
| |-----MCS/
| |-----OCS/
| |-----energy-hse.dat
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|-----cluster_expansion_inputs/
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|-----VASP_relaxation_inputs/
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|-----vcNEB_USPEX_inputs/
AgBiS2_HSE_poscars/
directory contains the relaxed structures of the OCS and MCS phases of the $AgBiS_2$ compound, calculated using the HSE06 functional.
all-ABX2_HSE_poscars_energy/
directory includes the relaxed structures and energies of all $ABX_2$ compounds' OCS and MCS phases, calculated using the HSE06 functional, where A = IA, IB; B = IIIA, VA; X = VIA. energy-hse.dat
file lists each column as follows: compound name, TCS energy, MCS energy, and OCS energy.
cluster_expansion_inputs/
directory contains input files for the mcsqs code of the ATAT software, used for calculating the cluster expansion of OCS-$AgBiSe_2$.
VASP_relaxation_inputs/
directory includes input files used for structural relaxations with the VASP software.
vcNEB_USPEX_inputs/
directory contains input files for the vc-NEB calculations of the OCS-MCS phase transition using the USPEX software.