Table 1.

The keys and their corresponding descriptions of the JSON file for each material.

Keys	Description
system	The name of calculated material, the same as the content in the 1st line of CHG file.
vector	Vector, usually 1.0, the same as the content in the 2nd line of CHG file.
lattice	Lattice constants along the x, y and z directions, respectively, the same as the content from 3rd - 4th line of CHG file.
elements	The elements involved in materials, the same as the content in the 5th line of CHG file.
elements_number	The quantities of each element listed above, the same as the content in the 6th line of CHG file.
coor_type	The type, usually direct, the same as the content in the 7th line of CHG file.
coordinates	The atomic coordinates along x, y and z directions in materials, the same as the content in the 8th-(8 + 3 N)th line of CHG file, where N is the number of atoms in the cell.
FFT	The FFT grids (NGXF, NGYF and NGZF) used in calculations along the x, y and z directions, the same as the content after coordinates in CHG file.
charge	The calculated electronic charge density components based on the FFT grids. Note: if the materials without magnetism, such entry only contain the total charge density, the number of components equal to NGXF*NGYF*NGZF; while for materials with magnetism, such entry additionally contain the spin charge density behind the total charge density, the number of components equal to 2*NGXF*NGYF *NGZF+1