This file is automatically generated. It contains the descriptions of each uploaded file as provided by the user.
- README.txt: Description of attached files
- in_temp.lammps: LAMMPS input file (molecular dynamics simulations at different temperatures and a pressure of 1 bar)
- in_press.lammps: LAMMPS input file (molecular dynamics simulations at a temperature of 1600 K and different pressures)
- npt_T_300_Np_3360.data: LAMMPS configuration file (system with 3360 particles equilibrated at a temperature of 300 K and a pressure of 1 bar)
- npt_T_300_Np_9900.data: LAMMPS configuration file (system with 9900 particles equilibrated at a temperature of 300 K and a pressure of 1 bar)
- npt_T_300_Np_14520.data: LAMMPS configuration file (system with 14520 particles equilibrated at a temperature of 300 K and a pressure of 1 bar)
- npt_T_1600_Np_15360.data: LAMMPS configuration file (system with 15360 particles equilibrated at a temperature of 1600 K and a pressure of 1 bar)
- npt_T_1300_IV.data: LAMMPS configuration file of phase IV (system with 9900 particles equilibrated at a temperature of 1300 K and a pressure of 1 bar)
- npt_T_1700_V.data: LAMMPS configuration file of phase V (system with 9900 particles equilibrated at a temperature of 1700 K and a pressure of 1 bar)
- npt_P_6_Vb.data: LAMMPS configuration file of phase Vb (system with 9900 particles equilibrated at a temperature of 1600 K and a pressure of 6 GPa)
- plumed_temp.dat: PLUMED input file (metadynamics simulations for temperature-driven transitions)
- plumed_press.dat: PLUMED input file (metadynamics simulations for pressure-driven transitions)
- index.ndx: 'index' file required by PLUMED