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Version of · via Relax a crystal structure

Mn3(BMo2)2 distorted v5 combined_xl

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Mn3(BMo2)2 distorted v5 combined_xl - relaxed · Mn3B2Mo4 Cmmm crystal structure · Files on Ouro

inAug 13

Mn3(BMo2)2 distorted v5 combined_xl - relaxed

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Version of · via Relax a crystal structure

Mn3(BMo2)2 distorted v5 combined_xl

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Structure

Formula: Mn₃B₂Mo₄
Space group: Cmmm (65)
Crystal system: Orthorhombic
Atoms per cell: 9
Lattice a, b, c: 5.848 Å5.861 Å3.196 Å
Angles α, β, γ: 89.99°90.06°99.86°
Volume: 107.93 Å³
Density: 8.77 g/cm³

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Structure

Formula: Mn₃B₂Mo₄
Space group: Cmmm (65)
Crystal system: Orthorhombic
Atoms per cell: 9
Lattice a, b, c: 5.848 Å5.861 Å3.196 Å
Angles α, β, γ: 89.99°90.06°99.86°
Volume: 107.93 Å³
Density: 8.77 g/cm³

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Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -85.3812 eV; energy change = -6.8811 eV; symmetry: P1 → Cmmm

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Type: .cif file
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Mn3(BMo2)2 distorted v5 combined_xl - relaxed

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