In order to explore the configurational space around optimized structures, AIMD simulations were performed for representative systems, using the molecular dynamics implementation in SIESTA, with PBE-TS/DZP potentials. The Nosé thermostat was used to maintain a constant temperature. The target temperature was set to 250.0 K. 4000-5000 steps were performed, with a timestep of 1.0 fs.