gemdat.io
This module contains functions to read and write data.
get_list_of_known_materials()
Return list of known materials.
Returns:
Source code in src/gemdat/io.py
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load_known_material(name, supercell=None)
Load known material from internal database.
Parameters:
-
name
(str
) –Name of the material
-
supercell
(tuple(int, int, int) | None
, default:None
) –Optionally, scale the lattice by a sequence of three factors. For example,
(2, 1, 1)
specifies that the supercell should have dimensions \(2a \times b \times c\).
Returns:
-
structure
(Structure
) –Output structure
Source code in src/gemdat/io.py
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read_cif(filename)
Load cif file and return first item as pymatgen.core.structure.Structure.
Parameters:
Returns:
-
structure
(Structure
) –Output structure
Source code in src/gemdat/io.py
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write_cif(structure, filename)
Write structure to cif file using pymatgen.io.cif.CifWriter.
Parameters:
Source code in src/gemdat/io.py
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