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

  • Materials-project interface can be invoked from the menu Import >> From Materials Project from the CASCADE screen(see Fig. 12).

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Fig. 12 Returned resulted from a search, and available options within CINEMAS.

  • This leads to a window as shown in the Fig. 13

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Fig. 13 Returned resulted from a search, and available options within CINEMAS.

  • 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).

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Fig. 14 Returned resulted from a search, and available options within CINEMAS.

  • If an API key is not fed in, search will be declined with an error message, as shown in Fig. 15.

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Fig. 15 Returned resulted from a search, and available options within CINEMAS.

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Fig. 16 Returned resulted from a search, and available options within CINEMAS.

  • With a valid key, interface queries the database for a given composition, as shown in Fig. 17.

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Fig. 17 Returned resulted from a search, and available options within CINEMAS.

  • For a given composition, the database returns multiple entries with a ‘materials-id’ for each of them(see Fig. 18).

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Fig. 18 Returned resulted from a search, and available options within CINEMAS.

  • 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.

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Fig. 19 Returned resulted from a search, and available options within CINEMAS.

  • Using impall 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.

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Fig. 20 Returned resulted from a search, and available options within CINEMAS.

  • 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.

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Fig. 21 Returned resulted from a search, and available options within CINEMAS.

  • If potential files have been configured within CINEMAS environment as shown in Fig. 22, a POTCAR file will be generated automatically by CINEMAS automatically(Fig. 23).

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Fig. 22 Returned resulted from a search, and available options within CINEMAS.

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Fig. 23 Returned resulted from a search, and available options within CINEMAS.

  • Using downall button, set of VASP input files can be saved on the disk.

  • Using impcif 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.

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Fig. 24 Returned resulted from a search, and available options within CINEMAS.

  • Using expcif button, structure from a ‘materials-id’ in CIF format can be saved on the disk.