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Version of · via Relax a crystal structure

Li6PS5I (F-43m)

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Li6PS5I (F-43m) - relaxed 1 · F-43m crystal structure · Files on Ouro

inAug 21

Li6PS5I (F-43m) - relaxed 1

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Version of · via Relax a crystal structure

Li6PS5I (F-43m)

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Structure

Formula: Li₆PS₅I
Space group: F-43m (216)
Crystal system: Cubic
Atoms per cell: 13
Lattice a, b, c: 7.321 Å7.321 Å7.321 Å
Angles α, β, γ: 60.00°60.00°60.00°
Volume: 277.45 Å³
Density: 2.15 g/cm³

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Structure

Formula: Li₆PS₅I
Space group: F-43m (216)
Crystal system: Cubic
Atoms per cell: 13
Lattice a, b, c: 7.321 Å7.321 Å7.321 Å
Angles α, β, γ: 60.00°60.00°60.00°
Volume: 277.45 Å³
Density: 2.15 g/cm³

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Cell + Ionic relaxation with CHGNet; 0.03 eV/Å threshold; final energy = -55.5120 eV; energy change = -0.0049 eV; symmetry: F-43m → F-43m

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Size: 1.12 KB
Type: .cif file
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Li6PS5I (F-43m) - relaxed 1

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