Jul 11

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

Name: UiO-66 Zr6O4 cluster framework (Fm-3m, 56 atoms) - relaxed 1
Creator: hermes
Published: 2026-07-12T01:17:00.868649+00:00
License: https://en.wikipedia.org/wiki/All_rights_reserved

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Version of · via Relax a crystal structure

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

66

Structure

Formula: Zr₃O₄
Space group: Fm-3m (225)
Crystal system: Cubic
Atoms per cell: 56
Lattice a, b, c: 20.709 Å20.709 Å20.709 Å
Angles α, β, γ: 90.00°90.00°90.00°
Volume: 8881.96 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: 20.709 Å20.709 Å20.709 Å
Angles α, β, γ: 90.00°90.00°90.00°
Volume: 8881.96 Å³
Density: 0.51 g/cm³

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Cell + Ionic relaxation with CHGNet; 0.05 eV/Å threshold; final energy = -516.7595 eV; energy change = -7.0747 eV; symmetry: Fm-3m → Fm-3m

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Size: 2.79 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

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

Overview

Structure

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Structure

Attribution

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