a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | volume (Å3) |
---|---|---|---|---|---|---|
4.711 | 4.88 | 6.851 | 90 | 90 | 90 |
Atom | x | y | z | site |
---|---|---|---|---|
Mg | 0.517400 | 0.561400 | 0.250000 | - |
Si | 0.500000 | 0.000000 | 0.500000 | - |
O1 | 0.112800 | 0.460800 | 0.250000 | - |
O2 | 0.192800 | 0.199500 | 0.552800 | - |
R. M. Wentzcovitch, J. L. Martins, and G. D. Price, Ab initio molecular dynamics with variable cell shape: application to MgSiO3 , PHYSICAL REVIEW LETTERS (1993) https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.70.3947