Animating the CRYSTAL vibrational frequencies


By combining MOLDRAW features and a series of Python scripts (written by Yves Noel) the full set of frequencies can be rendered on the web by means of the powerful JMOL engine.
In the following a few examples are provided, taken from published and unpublished works.


Monticellite

Forsterite

KDP

Beryl

Lizardite

Katoite

Kaolinite

Hydroxyapatite

Carbonates

Calcite

Calcite - Magnesite - Dolomite

Aragonite
Ice XI

Ice XI
Garnets
Pyrope
Pyrope (IR LO-TO) Grossular (IR LO-TO) Andradite (IR LO-TO)
Grossular (Raman TO)
Uvarovite (IR/Raman TO) Spessartine (IR/Raman TO) Almandine (IR/Raman TO)
Majorite
Aluminum Hydroxides
Bayerite Gibbsite Doyleite Nordstrandite
Diaspore Boehmite Akdalaite
Syndiotactic Polystyrene Chain models: trans-planar and s(2/1)2 helix
Trans-planar s(2/1)2 Helix
Metal-Organic Frameworks (MOFs)

MOF-5

UiO-66 hydroxylated

UiO-66 dehydroxylated

UiO-67 hydroxylated

UiO-67 dehydroxylated
Nanostructures
Carbon nanotubes Boron nitride nanotubes
(10,0) (16,0) (12,0) (30,0)
(22,0) (28,0) (60,0)
MgO nanotubes ZnO nanotubes
(12,0) (24,0) (4,4)
(60,0)

Hydrogenated Porous Graphene

Biphenyl Carbon
Defects

C-interstitial defect in diamond

V+I defects in diamond