Hi everybody,
I’m currently dealing with crystal structures data and I’m wondering which is the equivalent to get_cell() method for pymatgen. Apologise if this is straightforward but I currently can’t figure out by myself.
Best regards,
Federico
Hi everybody,
I’m currently dealing with crystal structures data and I’m wondering which is the equivalent to get_cell() method for pymatgen. Apologise if this is straightforward but I currently can’t figure out by myself.
Best regards,
Federico
Given a Structure object called structure
, the lattice is stored as an attribute and represented as a Lattice object. You can access it as structure.lattice
, or if you simply need the matrix representation of the lattice you can use structure.lattice.matrix
. The lattice object (rather than the simple matrix representation) contains other potentially useful methods, attributes, etc. regarding the lattice when applicable and you can read about it in pymatgen.core.lattice