Dear Materials Project,
When I was checking corresponding crystal 3D structures of dielectric constants in /materials/dielectric, I directly used the material ID to search the structure in the materials summary. I checked the total mean of dielectric tensors of each entry and it seems to match correctly. However, when I was checking the space group symmetry of the dielectric constants and the input crystal structure, I found that there might be some mismatching between the obtained structures and dielectric tensors.
Specifically, for Composition(‘Zn2 Si2 Ag4 S8’) with material ID MPID(mp-1189914), the structure in material summary is as follows:
The corresponding rotation and translation in the space group are [[-1, 0, 0], [0, 1, 0],[0,0,1]], and [0,0,1/2 c]. So the corresponding dielectric tensor shall be of shape
[xx, 0, 0]
[0, yy, yz]
[0, yz, zz]. But the label in materials dielectric is
[[9.57255284, 0. , 0.14330116],
[0. , 9.37813282, 0. ],
[0.14330116, 0. , 9.52492594]].
So the label and structure do not match. Is there any way to obtain the corresponding crystal structures of dielectric tensors in /materials/dielectric? Or maybe I miss something obvious?
Thank you very much in advance.