Hi KyuJung,
Sorry for the late reply. We finally got the upload to NOMAD going and it is uploading all our data as we speak.
Specifically to address your issue:
You may visit Nomad URL to get the raw data
I wanted to write further about
A. How would you get any data manually
B. How would you get it via our API
Regardless of those two methods, I wanted to make a note that the data upload might take a while (as in months) and therefore the data you query might not be online yet. If you do see one that is not online, feel free to post them in this forum or email us.
A. How to find raw data on NOMAD
- Go to NOMAD
- In the Search bar above the periodic table, type in
external_id=TASK_ID_HERE
For example
B. How to do it via our API
- Install PyMatgen
Use the api like this:
from pymatgen.ext.matproj import MPRester, TaskType
material_ids = ["mvc-2970"]
task_types = [TaskType.GGA_OPT, TaskType.GGAU_UNIFORM]
file_patterns = ["vasprun*", "OUTCAR*"]
with MPRester("SECRET_KEY_HERE") as mpr:
meta, urls = mpr.get_download_info(material_ids, task_types, file_patterns)
print(urls)
Note that the material_ids here is the Material ID is NOT the Task ID. There is a distinction between a Task (or a calculation) versus a Material. In method A, you want to put in Task ID. In method B, you want to put in Material ID.
Also note that you may find your secret key on the materialsproject.org/open under the API keys section.