Code and Data Support for Buckingham–Coulomb potential of CCTO and HECTO
Description
This dataset provides code and computational data supporting the development and validation of a shared Buckingham–Coulomb potential for CaCu3Ti4O12 (CCTO) and its A-site multicomponent analogue, (Ca0.25Sr0.25Bi0.25Na0.25)Cu3Ti4O12 (HECTO). It includes the baseline and optimized potential parameters, Python fitting and analysis scripts, DFT reference data, and LAMMPS input files and selected outputs for equilibrium structures, thermal expansion, elastic properties, and energy conservation. The fitting resources comprise 43 historical calibration configurations and 84 configurations used for subsequent parameter refinement. Eight additional thermal configurations are provided for independent evaluation, separately from the fitting data. For these evaluation configurations, the optimized potential yields RMSEs of 0.4657 eV/Å for atomic force components, 0.3151 GPa for stress components, and 21.45 meV/atom for relative energies. Analysis scripts regenerate these metrics and the corresponding force-comparison data, together with structural and elastic-property tables. DFT inputs and outputs for three 160-atom HECTO occupancy configurations are also included; the independent empirical-potential occupancy evaluator is not included in this release. Experimental XRD, SEM, and EDS source data are outside the scope of this computational archive. VASP pseudopotential files and software executables are not distributed. The README describes the directory structure, software requirements, execution commands, dataset roles, and remaining limitations.
Files
Institutions
- Dalian University of TechnologyLiaoning, Dalian