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Grain Boundary Substrate

The program prepares grain boundary substrate from a POSCAR file and specified Misorientation Angle θ, Miller's indeces of the Rotation Axis [h0, k0, l0], and of normal vector to the boundary plane (hn, kn, ln), thickness of the empty layer, and shift.

Example: POSCAR / CIF

Authors: Pavel Bushlanov (main code), Maksim Rakitin (web interface)
POSCAR/CIF:
POSCARCIF

Note: POSCAR file must have the line with elements names!
Note: CIF file must have symmetry operators, as in the provided example!

θ°: default: 109, valid values: -180-180
Miller index h0: default: 1, valid values: -10-10
Miller index k0: default: 1, valid values: -10-10
Miller index l0: default: 1, valid values: -10-10
Miller index hn: default: 1, valid values: -10-10
Miller index kn: default: 1, valid values: -10-10
Miller index ln: default: 1, valid values: -10-10
Material layer thickness (in Å): default: 10, valid values: 0-1000
Vacuum layer thickness (in Å): default: 10, valid values: 0-1000



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