Crystal structure and thin film energy for non-van der Waals 2D materials

The crystal structure and energy of thin films for non-van der Waals (non-vdW) materials are provided. The crystal structures of thin films were created by using VESTA. The energies of thin films were calculated within GGA+D3 level by using Quantum ESPRESSO. The energy of thin films is subtracted by bulk energy and is defined as the finite-thickness excess energy (FTEE). The non-vdW materials include single-component systems (63 metallic and semiconducting elements from Li to Po) and multi-component systems with the Materials Project ID (9 zincblende-type, 21 fluorite-type, and 28 hexagonal structures with P-6m2 space group). The N-layered thin films from N=1 to 8 were considered. The slope of FTEE as a function of N (p_N) is also provided (see our paper for the definition of p_N). This dataset is useful to identify non-vdW two-dimensional (2D) materials. Comments for "energy_*.csv": 1) The thin films are derived from the "hkl" surface specified in the second or third column. 2) The FTEE (e1-e8) is given in units of Ry. Comments for "structure_files": 1) "bulk_single" and "bulk_multi" include the structure files for single- and multi-component systems in the bulk. 2) "single" includes the structure files for N-layer thin films of single-component systems. 3) "zincblende", "fluorite", and "hexa" include the structure files for N-layer thin films of multi-component systems. 4) "fluorite" also includes the structure files of PbF2(110) thin films, which are more stable than those derived from (111) surface. 5) "hexa" also includes the distorted geometry of TiS, ZrTe, WC, and NbN with almost tetragonal cell. 6) "hexa_for_phonon_d2" includes the optimized geometry of TiS, ZrTe, WC, NbN, YHSe, and HoHSe with high accuracy within GGA-D2 level.