structuretoolkit.build.materialsproject.by_id

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structuretoolkit.build.materialsproject.by_id#

structuretoolkit.build.materialsproject.by_id(material_id: str | int, final: bool = True, conventional_unit_cell: bool = False, api_key=None) → Atoms | list[Atoms][source]#

Retrieve a structure by material id.

This is how you would ask for the iron ground state:

>>> structuretoolkit.build.materialsproject.by_id('mp-13')
Fe: [0. 0. 0.]
tags:
    spin: [(0: 2.214)]
pbc: [ True  True  True]
cell:
Cell([[2.318956, 0.000185, -0.819712], [-1.159251, 2.008215, -0.819524], [2.5e-05, 0.000273, 2.459206]])

Usage is only possible with an API key obtained from the Materials Project. To do this, create an account with them, login and access this webpage <https://next-gen.materialsproject.org/api#api-key>.

Once you have a key, either pass it as the api_key parameter or export an environment variable, called MP_API_KEY, in your shell setup.

Parameters:

  • material_id (str) – the id assigned to a structure by the materials project

  • api_key (str, optional) – if your API key is not exported in the environment flag MP_API_KEY, pass it here

  • final (bool, optional) – if set to False, returns the list of initial structures,

  • structure. (else returns the final)

  • conventional_unit_cell (bool, optional) – if set to True, returns the standard conventional unit cell.

  • False) ((Default is)

Returns:

requested final structure if final is True list of :class:~.Atoms`: a list of initial (pre-relaxation) structures if final is False

Return type:

Atoms

Raises:

ValueError – material id does not exist

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