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Fe14Bi2S (P31m) - relaxed

Name: Fe14Bi2S (P31m) - 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 = -125.4837 eV; energy change = -0.0003 eV; symmetry: P31m → P31m

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.cif file

1 input asset

Fe14Bi2S (P31m)
.cif file
Fe14Bi2S (auto-selected SG: P6/m #175, calculated SG: P31m #157, optimized: 157 steps, cell relaxed (isotropic))
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2 derivative assets

Fe14Bi2S (P31m) - relaxed - phonon dispersion
Image file
Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); no imaginary modes; min freq = -0.05 THz
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Fe14Bi2S phase diagram
.html file
Phase diagram of Fe14Bi2S; e_above_hull: 0.325059 eV/atom; predicted_stable: False
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