Is mp-21276 orthorhombic or cubic？

Materials Project
,
1 
mpid='mp-21276'
with MPRester(MP_API_KEY) as mpr:
            structure = mpr.get_structure_by_material_id(mpid)
            system = SpacegroupAnalyzer(structure).get_crystal_system()
            print(system)

the output is ‘orthorhombic’
but as I look this mp_id up in the app, i found ：
image
so is mp-21276 orthorhombic or cubic ？

2

Thanks for bringing this discrepancy to our attention @bigtom4coding.

Short answer: the current structure on MP is Pnma / orthorhombic. The structure changed space group under relaxation with DFT.

Long answer / @tschaume we should update this:
You can see where the source of the structure is coming from in the origins field of a summary document:

from mp_api.client import MPRester

with MPRester() as mpr:
   summary_doc = mpr.materials.summary.search(material_ids=["mp-21276"])

summary_doc.origins should show you that the structure comes from task mp-2051166.

Querying both the original task (mp-21276) and the newer structure (mp-mp-2051166) shows that the original structure was indeed Fm-3m, but the structure changed symmetry over multiple DFT relaxations, and is now Pnma:

with MPRester() as mpr:
    tasks = mpr.materials.tasks.search(task_ids = ["mp-21276", "mp-2051166"])
for task in tasks:
    print(task.task_id, task.output.structure.get_space_group_info())

mp-21276 (‘Fm-3m’, 225)
mp-2051166 (‘Pnma’, 62)

3

@Aaron_Kaplan I got it. thanks!