DFT and molecular data for silicene (2D silicon)

The dataset contains:Crystallographic Information Files (CIF) for five polymorphs of silicene (flat=Si_FS.cif, low-buckled=Si_LBS.cif, trigonal dumbbell=Si_TDS.cif, honeycomb dumbbell=Si_HDS.cif, and large honeycomb dumbbell=Si_LHDS.cif) resulting from DFT calculationsA set of input files in free format for the LAMMPS program used to perform molecular calculations for the analyzed structures (flat=Si_Fop.data, low-buckled=Si_LBop.data, trigonal dumbbell=Si_P3xP3tdop.data, honeycomb dumbbell=Si_P3xP3hdop.data, and large honeycomb dumbbell=Si_P3xP3lhdop.data)