Search by formula and spacegroup

Materials Project Materials Project Data/API
1

Hello all, I am new to the mp api.
How can I query data by the formula and spacegroup of a material ?
For example, how to to get all the avaiable calculated bandgaps of MoS2 with the P63mmc spacegroup in the MP database.
Thank you very much

2

Please consult our documentation and the accompanying examples.

3

Thank you very much for your reply!
I have tried it out and it works.
In the old api, there is a initial_structure option to query the unrelaxed structure,
I don’t see this option in the new api, could please instruct me how to query the
unrelaxed structure with the new api?

4

@Adams_ke, you should be able to query for all initial structures associated with a material by passing initial_structures as a field to a query with MPRester.materials.search. Alternatively, if you have the task ID for the optimization calculation, you can obtain orig_input or input data from MPRester.tasks.search which will contain the starting structure.

– Jason

5