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H3S Im-3m (250 GPa) structure - relaxed · P1 crystal structure · Files on Ouro

Jun 30

H3S Im-3m (250 GPa) structure - relaxed

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Overview

Created by route

Relax a crystal structure

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Structure

Formula: H₃S
Space group: P1 (1)
Crystal system: Triclinic
Atoms per cell: 8

Structure

Formula: H₃S
Space group: P1 (1)
Crystal system: Triclinic
Atoms per cell: 8

Lattice a, b, c

3.981 Å, 3.975 Å, 10.794 Å

Angles α, β, γ

83.44°, 81.21°, 88.21°

Volume

167.68 Å³

Density

0.69 g/cm³

Attribution

Connections

2

Inputs

H3S Im-3m (250 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 = -29.3397 eV; energy change = -11.2402 eV; symmetry: Im-3m → P1

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Size: 931 B
Type: .cif file
Downloads: 0

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Created by route

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Inputs

H3S Im-3m (250 GPa) structure.cif

Linked from

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

DataData

DataData

Overview

H3S Im-3m (250 GPa) structure - relaxed

Overview

Structure

Structure

Attribution

Connections

Inputs

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Inputs

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Data

Data