Jul 11

UiO-66 Zr6O4 cluster framework (Fm-3m, 56 atoms) - relaxed

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Version of · via Relax a crystal structure

UiO-66 Zr6O4 cluster framework (Fm-3m, 56 atoms)

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UiO-66 Zr6O4 cluster framework (Fm-3m, 56 atoms) - relaxed 1

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Structure

Formula: Zr₃O₄
Space group: Fm-3m (225)
Crystal system: Cubic
Atoms per cell: 56
Lattice a, b, c: 20.702 Å20.703 Å20.703 Å
Angles α, β, γ: 90.00°90.00°90.00°
Volume: 8873.17 Å³
Density: 0.51 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: Zr₃O₄
Space group: Fm-3m (225)
Crystal system: Cubic
Atoms per cell: 56
Lattice a, b, c: 20.702 Å20.703 Å20.703 Å
Angles α, β, γ: 90.00°90.00°90.00°
Volume: 8873.17 Å³
Density: 0.51 g/cm³

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Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.05 eV/Å threshold; final energy = -478.4429 eV; energy change = -17.9359 eV; symmetry: Fm-3m → Fm-3m

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Size: 2.79 KB
Type: .cif file
Downloads: 1

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

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UiO-66 Zr6O4 cluster framework (Fm-3m, 56 atoms) - relaxed

Overview

Structure

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Structure

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