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Nanocrystalline

A 40 Å cubic silicon dioxide supercell (~4866 atoms), large crystalline grains with amorphous boundaries.

Orientation refinement

FIRE relaxation

stagebond mean (Å)bond σ (Å)
Voronoi1.6150.026
after orient1.6150.024
after cleanup1.6180.029
after FIRE1.6970.058

MACE-MP0 single point of the final structure: -7.416 eV/atom.

g₃ distribution — after FIRE

Bond length and angle distributions

Silicon dioxide Nanocrystalline bond length distributionSilicon dioxide Nanocrystalline angle distributionsSilicon dioxide Nanocrystalline pairwise g(r)