How to import input-files/data from Materials-project database¶
CINEMAS has a graphical interface to the Materials-project database.
Using an API key generated on Materials-project website, their database can be accessed fro CINEMAS.
In the current version of CINEMAS, VASP input-files or structures in CIF formats can be imported to CINEMAS or exported to disk.
Materials-project interface can be invoked from the menu
Import >> From Materials Projectfrom the CASCADE screen(see Fig. 12).
This leads to a window as shown in the Fig. 13
Symbol-buttons from the periodic table, can be used to enter the elements of a composition or the same can be typed.
An API-key is required to be able to perform a search for a composition.
Without API-key, if a composition is searched e.g. Na-Cl, it will prompt for an API-key(See Fig. 14).
If an API key is not fed in, search will be declined with an error message, as shown in Fig. 15.
With a valid key, interface queries the database for a given composition, as shown in Fig. 17.
For a given composition, the database returns multiple entries with a ‘materials-id’ for each of them(see Fig. 18).
An entry of interest can be selected by a mouse click and its corresponding structure is shown in CIF format, as shown in Fig. 19.
Using button, set of VASP input files can be imported to CINEMAS as a workflow(see Fig. 20). Which can be further used for a desired calculation.
Please note, as VASP potential files(POTAR) are licensed, materialsproject provides only information about POTCAR, but actually does not provide a POTCAR file unlike INCAR,POSCAR, and KPOINTS files.
Using button, set of VASP input files can be saved on the disk.
Using button, only the structure from a ‘materials-id’ can be imported as a workflow in CINEMAS.
Fig. 24 shows importing a cif file from materialsproject as a workflow in CINEMAS.
Using button, structure from a ‘materials-id’ in CIF format can be saved on the disk.