Dataset D76

Export metadata Download data Report issue

Attribution

Contact details

Alexandra GORYAEVA, Saclay Nuclear Research Centre (CEA Saclay)

Email: alexandra.goryaeva@cea.fr

Additional attribution details

personal email: alex.goryaeva@gmail.com
alternative contact: philippe.carrez@univ-lille.fr

Acknowledgements

Funding from the European Research Council under the Seventh Framework Programme (FP7), ERC Grant No 290424—RheoMan.   
Computational resources are provided by the CRI-Université de Lille 1.

Citation

B12: A. M. Goryaeva, P. Carrez, P. Cordier, "Low viscosity and high attenuation in MgSiO3 post-perovskite inferred from atomic-scale calculations", Scientific Reports 6, 34771 (2016). [link to article]

Content

System composition: Mg_72 Si_72 O_216

Number of atoms: 360

Number of atom types: 3

Matrix: MgSiO3

Structure: other

Structure details: post-perovskite

[Bulk structure calculation]

Content comments:

MgSiO3 post-perovskite structure at 120 GPa
Reference bulk structure for dislocation dipole           
360 atoms

Calculation

Calculation type: structural relaxation

Code: VASP 5.3.2

Exchange correlation: GGA

kpoints: 10 1 1 0 0 0

Ecut: 600.0 eV

Smearing type: Methfessel-Paxton

Smearing energy: 0.2 eV

Electronic density convergence criterion: 0.0001

Magnetism included? No

Calculation comments:

The uploaded configuration is accompanied by OUTCAR

Pseudopotential

Name: "PAW_GGA Mg PAW_GGA Si PAW_GGA O"

Class: paw

Semicore? No

DataSet