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Jul 11

ZrS2 1T-phase CIF (Cycle 20) - relaxed

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Overview

Created by route

Relax a crystal structure

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Structure

Formula: ZrS₂
Space group: P-3m1 (164)
Crystal system: Trigonal
Atoms per cell: 3

Structure

Formula: ZrS₂
Space group: P-3m1 (164)
Crystal system: Trigonal
Atoms per cell: 3

Lattice a, b, c

3.690 Å, 3.689 Å, 7.003 Å

Angles α, β, γ

90.00°, 89.98°, 119.99°

Volume

82.58 Å³

Density

3.12 g/cm³

Attribution

Connections

2

Inputs

ZrS2 1T-phase CIF (Cycle 20).cif

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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 = -21.3542 eV; energy change = -0.0813 eV; symmetry: P-3m1 → P-3m1

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ZrS2 1T-phase CIF (Cycle 20) - relaxed · P-3m1 crystal structure · Files on Ouro

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Size: 742 B
Type: .cif file
Downloads: 0

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Created by route

Relax a crystal structure

Connections

2

Inputs

ZrS2 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

ZrS2 1T-phase CIF (Cycle 20) - relaxed

Overview

Structure

Structure

Attribution

Connections

Inputs

Linked from

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Stats

Connections

Inputs

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Data

Data