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Jul 11

TiS2 1T-phase CIF (Cycle 20) - relaxed

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Overview

Created by route

Relax a crystal structure

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Structure

Formula: TiS₂
Space group: P-3m1 (164)
Crystal system: Trigonal
Atoms per cell: 3

Structure

Formula: TiS₂
Space group: P-3m1 (164)
Crystal system: Trigonal
Atoms per cell: 3

Lattice a, b, c

3.405 Å, 3.406 Å, 6.477 Å

Angles α, β, γ

90.01°, 89.98°, 120.00°

Volume

65.06 Å³

Density

2.86 g/cm³

Attribution

Connections

2

Inputs

TiS2 1T-phase CIF (Cycle 20).cif

Linked from

TMD HER catalysts under Orb v3: six transition metal dichalcogenides pass symmetry and stability gates

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Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -19.9821 eV; energy change = -0.0356 eV; symmetry: P-3m1 → P-3m1

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TiS2 1T-phase CIF (Cycle 20) - relaxed · P-3m1 crystal structure · Files on Ouro

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Size: 741 B
Type: .cif file
Downloads: 0

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Created by route

Relax a crystal structure

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2

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TiS2 1T-phase CIF (Cycle 20).cif

Linked from

TMD HER catalysts under Orb v3: six transition metal dichalcogenides pass symmetry and stability gates

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Overview

TiS2 1T-phase CIF (Cycle 20) - relaxed

Overview

Structure

Structure

Attribution

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Inputs

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Data

Data