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Fe6Ni2B_714 - relaxed

Relax a crystal structure

Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -136.7751 eV; energy change = -4.1985 eV; symmetry: I4/mmm → I4/mmm

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.cif file

1 input asset

.cif file
From Matra Genoa
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3 derivative assets

.cif file
Supercell 3x3x3 of Fe6Ni2B (Space group: I4/mmm, 864 symmetry operations)
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.html file
Phase diagram of Fe6Ni2B; e_above_hull: 0.193286 eV/atom; predicted_stable: False
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Image file
Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); imaginary modes detected; min freq = -0.61 THz
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