Software and resources

Software and resources

Structure and crystallography

ICSD database

icsd.fiz-karlsruhe.de/

Automatic login through EZproxy (www.ub.uio.no/english/using/remote-access.html).

Materials project

www.materialsproject.org

Contains structures optimized by DFT that can be downloaded in several formats including .cif or POSCAR. Choose 'Conventional Standard' CIF.

Login with a Google account (available with UiO username www.uio.no/english/services/it/store-collaborate/gsuite/).

International Tables for Crystallography

it.iucr.org

Complete overview of space-group symmetry and more.

Shannon Ionic Radii

abulafia.mt.ic.ac.uk/shannon/

R.D. Shannon, Revised Effective Ionic Radii and Systematic Studies of Interatomic Distances in Halides and Chalcogenides, Acta Cryst. 1976 (A32) 751-767

Visualization

VESTA

jp-minerals.org/vesta/en/ (Windows, macOS, Linux)

View periodic structures, charge densities and more.

Recommended settings for improved figures

Objects > Properties > Atoms/Bonds/Polyhedra
Shininess (%): 1 

View > Overall Appearance...
Ambient: 10
Diffuse: 70

Avogadro

avogadro.cc (Windows, macOS, Linux)

View and edit molecular structures and optimize molecular geometry through molecular mechanics.

Diamond

www.crystalimpact.com/diamond/ (Windows: Licence)

View and edit periodic and molecular structures.

VMD

www.ks.uiuc.edu/Research/vmd/ (Windows, macOS, Linux)

View and animate structures from molecular dynamics simulations.

P4vasp

github.com/orest-d/p4vasp (macOS, Linux)

Visualizing periodic structures, density of states and band structures.