Jul 11

MOF-5 Zn4O framework (Fm-3m, 40 atoms) - relaxed

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Version of · via Relax a crystal structure

MOF-5 Zn4O framework (Fm-3m, 40 atoms)

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MOF-5 Zn4O framework (Fm-3m, 40 atoms) - relaxed 1

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Structure

Formula: Zn₄O
Space group: Fm-3m (225)
Crystal system: Cubic
Atoms per cell: 40
Lattice a, b, c: 25.885 Å25.885 Å25.884 Å
Angles α, β, γ: 90.00°90.00°90.00°
Volume: 17342.87 Å³
Density: 0.21 g/cm³

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MOF frameworks under Orb v3: symmetry holds on inorganic clusters, collapses on organic linkers

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Structure

Formula: Zn₄O
Space group: Fm-3m (225)
Crystal system: Cubic
Atoms per cell: 40
Lattice a, b, c: 25.885 Å25.885 Å25.884 Å
Angles α, β, γ: 90.00°90.00°90.00°
Volume: 17342.87 Å³
Density: 0.21 g/cm³

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Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.05 eV/Å threshold; final energy = -48.5443 eV; energy change = -2.7655 eV; symmetry: Fm-3m → Fm-3m

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Size: 2.19 KB
Type: .cif file
Downloads: 0

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MOF frameworks under Orb v3: symmetry holds on inorganic clusters, collapses on organic linkers

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Overview

MOF-5 Zn4O framework (Fm-3m, 40 atoms) - relaxed

Overview

Structure

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Structure

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