To add to what Gavin said, I previously used WIEN2k to calculate
(pseudo-)cubic CH3NH3PbI3. This structure had some geometry optimization
(hence it is not a perfect cube anymore) and internal positions were
optimized with the MSR1a method.
If you want to use that structure, the atomic coordin
A brief view in XCrySDen of
Spacegroup: 221_Pm-3m
a = b = c = 6.3391
alpha = beta = gamma = 90
Pb (0, 0, 0)
I (0, 0.072, 0.5)
C (0.426, 0.426, 0.5) or (0.574, 0.574, 0.5)
N (0.627, 0.627, 0.5)
from the article titled "CH_3 NH_3 PbI_3 , A Potential Solar Cell
Candidate: Structural and Sp
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