Dataset for "Prospects for engineering thermoelectric properties in La1/3NbO3 ceramics revealed via atomic-level characterization and modelling"

Data collection method:

All simulations were run on ARCHER (UK), on 96 processors. For each arrangement of La, the system was simulated at 500K, 700K, 900K, 1100K and 1300K.

Technical details and requirements:

DigitalMicrograph DM3 files may be read using Gatan Microscopy Suite software, ImageJ (NIH) and EMAN2 (NCMI). The LMP files are intended for use with LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator), available from Sandia National Laboratories. To re-run the simulations, in input.lmp, change "variable T equal" to the corresponding temperature in Kelvin. Once this simulation has finished, restart it by setting "variable Ep equal" and "variable Ev equal" to 0 in input.lmp, then rename new_data.lmp to data.lmp; also move flux.txt to a different location. This will restart the calculation, which is continuous as velocities will not be reset. A new flux.txt will be generated which can be appended to the previous flux.txt and analysed.

Additional information:

LNO_Data.zip contains the DigitalMicrograph images of the HRTEM (high-resolution transmission electron microscopy) component of the study. The four files provide EELS and HAADF images for 2 directions. MD-calculations.zip contains molecular dynamics configurations for use with LAMMPS. The folders X20, X50 and X90 each represent a concentration of La in Sr1-xLa2x/3TiO3. For each concentration of La, there are three folders each representing an arrangement of La: lasr, lav and rand. In each of these folders, there are 2 files needed to run LAMMPS: input.lmp and data.lmp, compressed using GZIP.