Research data: "Predicting Failure Regions in Glasses From their Initial Structure"

The dataset supports the paper "Predicting Failure Regions in Glasses From Their Initial Structure".
Simulations were performed using classical molecular dynamics (MD) with the LAMMPS software and with a Teter interatomic potential. The dataset provides high-throughput MD fracture simulations across a range of pressures (0, 1, and 2 GPa) and compositions (xNa2O-(100-x)SiO2, x=0, 10, 20, 30, 40), yielding a total of 450 simulated glass structures, each consisting of 6,000 atoms. Using these structures, 450 prepared structures, 30 fracture simulations were conducted for each, resulting in a dataset of 13,500 total fracture simulations. The data are in different folders labeled by the composition (i.e., xNaO-SiO.zip). Within each folder, the filepath defines pressure/structure_number/fracture_number (e.g. 0GPA/1/1)
Additionally, data sampled at 0 GPa 30Na2O-70SiO2, covering different system sizes from 1,000 to 21,000 atoms, is provided, yielding a total of 40 prepared structures, each fractured 30 times, resulting in a dataset of 1,200 total fracture simulations. The data is in the “Additional data” folder. Within the folder (“Additional data”), the filepath defines SystemSize/structure_number/fracture_number (e.g., AtomSize_21000/1/1)
The following files are provided:
Structure files (glass_300K_relax.dat) for simulated sodium silicate glass structures at varying pressures (0, 1, and 2 GPa) and compositions (xNa2O-(100-x)SiO2, x=0, 10, 20, 30, 40).Structure files after a 10 ps of relaxation (relaxed.data), and 60% strain (video_610000) for all 13,500 total fracture simulations.A text file (SS_i.txt or SS_Fracture.txt) showing the results of the molecular dynamics simulation of the uniaxial tensile loading for all 13,500 total fracture simulations.Step: Simulation timestep.Lx, Ly, Lz: Simulation box dimensions (Angstroms).StrainX: Strain in the loading directionStressX: Calculated stress in the loading direction (GPa).Finally, we provide the LAMMPS input file (“in (2).comb”) used to generate the simulations from which the data in the dataset was sampled.