Hi,
I got structure of mp-5986 material (BaTiO3, P4mm) in two ways as following.
Firstly, I got the structure by pymatgen.
from pymatgen.ext.matproj import MPRester
mpr = MPRester()
s = MPRester().get_structure_by_material_id("mp-5986")
s.to(fmt="cif", filename="from_MPRester.cif")
Then, the cell angles are
_cell_angle_alpha 89.86450809
_cell_angle_beta 90.13549191
_cell_angle_gamma 90.04746021
Secondly, I got the computed cif file from Website.
Then, the cell angles are
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
I have two questions.
- Why does those cell angles differ?
- How can I get a structure same as Website by using pymatgen?
Thanks,
Akira Takahashi