Skip to content

Instantly share code, notes, and snippets.

@computron
Created May 18, 2014 20:51
Show Gist options
  • Star 0 You must be signed in to star a gist
  • Fork 0 You must be signed in to fork a gist
  • Save computron/8acc53ef995064163a73 to your computer and use it in GitHub Desktop.
Save computron/8acc53ef995064163a73 to your computer and use it in GitHub Desktop.
Print structures from Materials Project
"""
This example prints out structure(s) by MP id, by formula, or by chemical system
To run this example, you should:
* have pymatgen (www.pymatgen.org) installed
* obtain a Materials Project API key (https://www.materialsproject.org/open)
* paste that API key in the MAPI_KEY variable below, e.g. MAPI_KEY = "foobar1234"
as well as:
* change QUERY to either an mp-id, a formula, or a chemical system
For citation, see https://www.materialsproject.org/citing
"""
from pymatgen import MPRester
if __name__ == "__main__":
MAPI_KEY = None # You must change this to your Materials API key! (or set MAPI_KEY env variable)
QUERY = "mp-1203" # change this to the mp-id of your compound of interest
# QUERY = "TiO" # change this to a formula of interest
# QUERY = "Ti-O" # change this to a chemical system of interest
mpr = MPRester(MAPI_KEY) # object for connecting to MP Rest interface
structures = mpr.get_structures(QUERY)
for s in structures:
print s
@Huta2018
Copy link

MAPI_KEY = "your key"

@thuytran74
Copy link

I practice similarly with the above example and saved it as "structures.py" in jupyter notebook:

**from pymatgen import MPRester

if name == "main":
MAPI_KEY = "..." # I use my key
QUERY = "TiO"
mpr = MPRester(MAPI_KEY)

structures = mpr.get_structures(QUERY)
for s in structures:
    print s**

However, when I run in Anaconda Prompt, I got this error:

(base) C:\Users\Owner>python structures.py
File "structures.py", line 10
print m.get_materials_id_references('mp-568')
^
SyntaxError: invalid syntax

Anyone please help me. I am just a beginner.

Thanks a lot!

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment