Table 1.

Representative structural information and associated material examples of microscopic structures.

Structure types	Primary information	Material examples
Electronic structure	Electron (charge) density distribution, energy levels (bands), wavefunction, density matrix, etc.	Electrical and optical properties, superconductivity, topological insulator, etc.
Crystal structure	Atom positions, occupancies and thermal vibrations, symmetry, etc.	Mechanical, optical, thermal, electrical and magnetic properties, non-linear optic, phase transition under external fields, ferroelectricity, anisotropic electrical conductivity, electrical permittivity, Young's modulus, etc.
Magnetic structure	Magnetic moment of ions, spin order, propagation vector, symmetry, etc.	Magnetism, multiferroicity, etc.
Aperiodic structure	Long-range modulated deviations of atom positions, occupancies and thermal vibrations, symmetry, modulation wave vector, etc.	Non-linear conductivity, etc.
Defect structure	Long-range distribution order of defects, vacancies, interstitials, stacking faults, etc.	Electric conductivity, catalysis, superionic conductivity, electrochemical performance, etc.
Local structure	Local (short-range) structure features of bond types, lengths and concentrations, etc., in amorphous, pharmaceutical, optoelectronic, electrically/magnetically ordered materials.	Chemical activity, negative thermal expansion, etc.