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In the following a few examples are provided, taken from published and unpublished works.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

HKUST-1

MIL-140A

ZIF-8
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
Defects in Diamond
CaSnO3

CaSnO3 Pristine

CaSnO3 Oxygen Vacancy