Dataset of disorder-stabilized unfavorable coordination in complex $ABX_2$ compounds

Description

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.

File structure

-----upload_Materials_Cloud/
  |
  |-----AgBiS2_HSE_poscars/ 
  |
  |-----all-ABX2_HSE_poscars_energy/ 
  |  |-----MCS/
  |  |-----OCS/
  |  |-----energy-hse.dat
  |
  |-----cluster_expansion_inputs/ 
  |
  |-----VASP_relaxation_inputs/
  |
  |-----vcNEB_USPEX_inputs/

File description

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.