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Amorphous

A 40 Å cubic silicon supercell (~3068 atoms), fully disordered, grain-free.

FIRE relaxation

stagebond mean (Å)bond σ (Å)
Voronoi2.5120.255
after orient2.5120.255
after cleanup2.4670.179
after FIRE2.4080.156

MACE-MP0 single point of the final structure: -4.883 eV/atom.

g₃ distribution — after FIRE

Bond length and angle distributions

Silicon Amorphous bond length distributionSilicon Amorphous angle distributionsSilicon Amorphous pairwise g(r)