Locating 'Electronic Properties' Attributes

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Locating 'Electronic Properties' Attributes

Postby s3364859 » Mon Jul 10, 2017 6:11 pm

Howdy,

I'd like to verify that I'm connecting the appropriate values from one page with the data that's available behind that page. Specifically, the values that appear in the 'Electronic Properties' table available on pages such as this:
http://aflowlib.org/material.php?id=afl ... 25d9b47c59

The corresponding data for the above page is available here:
http://aflowlib.duke.edu/AFLOWDATA/ICSD ... CSD_604797

From the documentation, it seems as though:
Band gap => Egap
Band gap type => Egap_type

Is this correct?

But what about Electron Mass and Hole Mass? Are they available in the same data too?

Thanks in advance.
s3364859
 
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Re: Locating 'Electronic Properties' Attributes

Postby coreyoses » Wed Jul 12, 2017 10:01 am

Hi,

Yes, the keywords as you listed them correspond to those values. A full listing of keywords is presented in our REST-API paper here: http://dx.doi.org/10.1016/j.commatsci.2014.05.014. As of today, the effective masses are not yet available through our API.

I would also like to introduce you to a new search-API that we just created --- AFLUX. It allows for complex queries and remote search operations: http://dx.doi.org/10.1016/j.commatsci.2017.04.036.

For example, http://aflowlib.duke.edu/search/API/?Egap(1*,*1.01) will return the first 64 results from all data with a band gap value greater than or equal to 1eV AND less than or equal to 1.01eV. Make sure to include the closing parenthesis in the URL.
Corey Oses
AFLOW Developer
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Re: Locating 'Electronic Properties' Attributes

Postby s3364859 » Wed Jul 12, 2017 9:08 pm

Howdy,

Thanks for clarifying that.

I guess the next logical question from me is: is there a timeframe for including this information? You could probably generalise that question to: is there a roadmap with timeframes for the inclusion of more information into AFLOW?

Those search APIs look interesting, thanks for pointing those out. I will have to look into that further, as these additions may solve the way I'm currently collecting data.

Btw, is there a way to retrieve details about a project? Something like:

/api/{version}/projects/ - retrieve all project information
/api/{version}/projects/project/{ProjectName} - retrieve specific project information

Would form the template for RESTful requests like:

/api/{version}/projects/project/LIB3_RAW
/api/{version}/projects/project/ICSD_WEB/ORCC/
s3364859
 
Posts: 5
Joined: Mon Jul 10, 2017 5:38 pm

Re: Locating 'Electronic Properties' Attributes

Postby coreyoses » Thu Jul 13, 2017 5:32 pm

Hi,

The calculation of the effective masses is still a work in progress. You can find an updated list of properties available through our API here: http://aflowlib.duke.edu/search/API/?schema,format(json).

Incorporating this metadata would certainly be useful. However, unless you need layer-specific metadata, we strongly recommend traversing our database via AFLUX, which largely does away with the need to understand the internal data structures.
Corey Oses
AFLOW Developer
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Posts: 49
Joined: Wed May 31, 2017 2:23 pm


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