Jul 29

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: F-43m (216)
Crystal system: Cubic
Atoms per cell: 52
Lattice a, b, c: 10.020 Å10.020 Å10.020 Å
Angles α, β, γ: 90.00°90.00°90.00°
Volume: 1006.01 Å³
Density: 1.77 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: F-43m (216)
Crystal system: Cubic
Atoms per cell: 52
Lattice a, b, c: 10.020 Å10.020 Å10.020 Å
Angles α, β, γ: 90.00°90.00°90.00°
Volume: 1006.01 Å³
Density: 1.77 g/cm³

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Experimental argyrodite Li6PS5Cl structure (F-43m, a=10.02 Å, 52 atoms) constructed from Kraft et al. crystallographic data. Reference for Orb v3 symmetry preservation test vs GGen-generated P1 structure.

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Size: 3.1 KB
Type: .cif file
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Connections

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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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Overview

Li6PS5Cl argyrodite experimental reference (F-43m)

Overview

Structure

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Structure

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