Data unavailable in the new materials project version

Materials Project
,
1

I have been trying to extract some properties of materials using mpr.summary.search method in the new materials-project version using MPRester from mp_api client. However, even after giving the required entries in the fields section, it is throwing up an error saying that the entries not been requested in fields. When I checked in detail, I have found that many properties of materials, especially electronic properties are not available in the new version but were available in the legacy version. For example, for the material ids, ’ mp-1692’,’ mp-1132’,etc. the dos, bandstructure information are missing. However, at the same time, there are differences in other properties such as formation energy which I hope are updated for more accuracy in the new version along with the possibility of immediate deprecation of legacy version due to which I prefer to use the latest version. But since important information are missing in the new version, I am unable to use it for data extraction. Any suggestion for resolving this problem?

Thanks and regards

2

Hi @Akhil_S,

For example, for the material ids, ’ mp-1692’,’ mp-1132’,etc. the dos, bandstructure information are missing.

Which dos, bandstructure properties are you trying to access specifically? There are additional API routes for more detailed electronic structure information, such as mpr.electronic_structure. The summary doc only contains basic summary information, such as band gap.

If you can share specific code you’re trying this might be helpful.

Best,

Matt

3

Dear Matt,
Many thanks for your reply. I am interested in properties of dos such as kurtosis, skewness, etc. I have also tried to extract the data using mpr.electronic_structure_dos.get_dos_from_material_id(). However, for some of the materials (eg: mp_id=mp-555434), this is also not working as it showing an error, mp_api.client.core.client.MPRestError: No density of states data found for mp-555434. Hereby I am giving the part of the code where the problem arises;

mpr=MPRester(API_KEY)
def get_dos_properties(mp_id):
dos_docs=mpr.electronic_structure_dos.get_dos_from_material_id(mp_id)
return dos_docs.get_band_skewness()

get_dos_properties(‘mp-555434’)

And the error is “MPRestError: No density of states data found for mp-555434”

Thanks in advance

4

Dear Akhil,
Not all materials in the Materials Project have density of states data calculated for them. 88,836/146323 materials have density of states data. That is why for some materials, it will not work.