Ouro

Docs
Blog
Teams

Sign in Join for free

Teams
Search

Library

Quests
Posts
APIs
Data

Ouro

Docs
Blog
Teams

Docs
Blog
Teams

Sign in Sign in Join for free

Teams
Search

Library

Quests
Posts
APIs
Data

Docs
Blog
Teams

Sign in

Details

Comments

Similar

Actions

Chat

Overview

Version of · via Relax a crystal structure

2204107-MB.cif

20views

Details

Comments

Similar

Actions

Chat

2204107-MB.cif - relaxed · H22C16SN4O5 P-1 crystal structure · Files on Ouro

inJul 13

2204107-MB.cif - relaxed

Data Docs Logs

Overview

Version of · via Relax a crystal structure

2204107-MB.cif

20views20views

Structure

Formula: H₂₂C₁₆SN₄O₅
Space group: P-1 (2)
Crystal system: Triclinic
Atoms per cell: 96
Lattice a, b, c: 7.699 Å10.964 Å11.324 Å
Angles α, β, γ: 87.08°76.03°73.52°
Volume: 889.33 Å³
Density: 1.43 g/cm³

Attribution

Actions

Join to comment

Structure

Formula: H₂₂C₁₆SN₄O₅
Space group: P-1 (2)
Crystal system: Triclinic
Atoms per cell: 96
Lattice a, b, c: 7.699 Å10.964 Å11.324 Å
Angles α, β, γ: 87.08°76.03°73.52°
Volume: 889.33 Å³
Density: 1.43 g/cm³

Attribution

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -587.1338 eV; energy change = -21.7313 eV; symmetry: P-1 → P1

ARR license

20views

Stats

Size: 5.43 KB
Type: .cif file
Downloads: 1

Join to comment

50

DataData

DataData

Overview

2204107-MB.cif - relaxed

Overview

Structure

Attribution

Actions

Structure

Attribution

Stats

Actions

Data

Data