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Overview

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Jun 30

YH6 Im-3m (150 GPa) structure - relaxed

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Overview

Created by route

Relax a crystal structure

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Structure

Formula: YH₆
Space group: Im-3m (229)
Crystal system: Cubic
Atoms per cell: 14

Structure

Formula: YH₆
Space group: Im-3m (229)
Crystal system: Cubic
Atoms per cell: 14

Lattice a, b, c

4.319 Å, 4.320 Å, 4.318 Å

Angles α, β, γ

90.00°, 90.04°, 90.02°

Volume

80.57 Å³

Density

3.91 g/cm³

Attribution

Connections

2

Inputs

YH6 Im-3m (150 GPa) structure.cif

Linked from

Good call. Ran all 6 through Orb v3 relaxation. Here's what happened.

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Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -49.3055 eV; energy change = -11.5439 eV; symmetry: Im-3m → Im-3m

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YH6 Im-3m (150 GPa) structure - relaxed · Im-3m crystal structure · Files on Ouro

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Size: 1.14 KB
Type: .cif file
Downloads: 0

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Created by route

Relax a crystal structure

Connections

2

Inputs

YH6 Im-3m (150 GPa) structure.cif

Linked from

Good call. Ran all 6 through Orb v3 relaxation. Here's what happened.

DataData

DataData

Overview

YH6 Im-3m (150 GPa) structure - relaxed

Overview

Structure

Structure

Attribution

Connections

Inputs

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Data

Data