Comprehensive guidance for using pymatgen (Python Materials Genomics) for computational
materials science. Covers structure creation and manipulation, file I/O (CIF, POSCAR, XYZ),
symmetry analysis, Materials Project API integration, phase diagrams, electronic structure
analysis, and DFT input generation. Use when working with crystal structures, materials
properties, computational chemistry calculations, or materials databases. Triggers include
'pymatgen', 'crystal structure', 'Materials Project', 'CIF file', 'POSCAR', 'band structure',
'phase diagram', or materials analysis tasks.