Crystal Strycture of Hg as given in mp-1184569

The unit cell given with angle beta not equal to 90 degrees is not consistent with the space group R-3m. Also the given point group 2/m is also not consistent with the given space group R-3m.

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Hi @Rajesh_Prasad, thanks for bringing this to our attention. The space group error is caused by the structure undergoing a change in symmetry during one of the DFT calculations.

If you use the API to see where the structure is coming from:

from mp_api.client import MPRester

with MPRester("api_key") as mpr:
  origins = mpr.materials.summary.search(material_ids=["mp-1184529"])[0].origins
for prop in origins:
   if prop.name == "structure":
      break
print(prop.task_id)

you should get mp-1945886, which has an input and output structure with space group C2/m:

with MPRester("api_key") as mpr:
  input_doc = mpr.materials.tasks.search(task_ids=["mp-1184569","mp-1945886"])
space_groups = {str(doc.task_id):  doc.input.structure.get_space_group_info() for doc in input_docs}
print(space_groups)

should give {'mp-1945886': ('C2/m', 12), 'mp-1184569': ('R-3m', 166)}.
If you need it, you can obtain the original structure with R-3m symmetry using the code above.

@tschaume, could we look into why the space group isn’t updating with the calc?

Thanks @Rajesh_Prasad for pointing this out. @munrojm do you have any insight into this?

Not totally clear to me yet, but I will take a closer look.

– Jason