Ab initio Molecular Dynamics Trajectories of Metallic Systems - Positions and Forces

Aldo Glielmo & Federico Bianchini
The files consist of picoseconds-long canonical (and thermalised) trajectories of 4 metallic crystalline systems. Within each file, positions and forces of all the atom are saved.The time-step was chosen to be 2 fs.The temperature was controlled by a loosely coupled Langevin thermostat.The periodic cell was taken of dimension 4x4x4.Details of each file:Ni_500K.xyz: Nickel, 500K.Ni_1700K.xyz: Nickel, 1700K.Fe_500K.xyz: Iron, 500K.Fe_500K_vac.xyz: Iron, 500K, with a single vacancy.Utility:The data can be used to reproduce the results of the associated...
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