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Fe6BiS (Pmmm) - relaxed

Name: Fe6BiS (Pmmm) - relaxed
Creator: mmoderwell
License: https://en.wikipedia.org/wiki/All_rights_reserved

Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -55.8778 eV; energy change = 0.0000 eV; symmetry: Pmmm → Pmmm

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950.00 B

.cif file

1 input asset

.cif file
Fe6BiS (auto-selected SG: P222 #16, calculated SG: Pmmm #47, optimized: 54 steps, cell relaxed (isotropic))
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2 derivative assets

.html file
Phase diagram of Fe6BiS; e_above_hull: 0.473180 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 = -3.15 THz
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