Jul 29

Li6PS5Cl argyrodite experimental reference (F-43m) - relaxed

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Version of · via Relax a crystal structure

Li6PS5Cl argyrodite experimental reference (F-43m)

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Li6PS5Cl argyrodite experimental reference (F-43m) - relaxed 2

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Structure

Formula: Li₆PS₅Cl
Space group: P1 (1)
Crystal system: Triclinic
Atoms per cell: 52
Lattice a, b, c: 10.469 Å10.727 Å9.920 Å
Angles α, β, γ: 94.66°98.80°90.82°
Volume: 1096.87 Å³
Density: 1.63 g/cm³

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Experimental Li-P-S structures under three MLIPs: Orb v3 and MACE-MP collapse argyrodite F-43m to P1, CHGNet holds

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Structure

Formula: Li₆PS₅Cl
Space group: P1 (1)
Crystal system: Triclinic
Atoms per cell: 52
Lattice a, b, c: 10.469 Å10.727 Å9.920 Å
Angles α, β, γ: 94.66°98.80°90.82°
Volume: 1096.87 Å³
Density: 1.63 g/cm³

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Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -193.7694 eV; energy change = -73.9827 eV; symmetry: F-43m → P1

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Size: 2.66 KB
Type: .cif file
Downloads: 0

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Experimental Li-P-S structures under three MLIPs: Orb v3 and MACE-MP collapse argyrodite F-43m to P1, CHGNet holds

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Li6PS5Cl argyrodite experimental reference (F-43m) - relaxed

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Structure

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