Tutorial 6

Visualizing crystal structures from the encyclopedia

Data preparation

We use the NOMAD Encyclopedia to find the relevant datasets

Example using the Encyclopedia GUI

In Element, we search for C with exclusive search.

In Properties, we select Space group number 139

  System type Space group Structure type Nº calculations
C (3 structures)
Carbon bulk 139 prototype: C (4-ring) (4-member ring) 2
Carbon bulk 139 prototype: In (fct) 19
Carbon bulk 139   2

We select the first link.

We select Virtual Reality files

We now click on "Get VR file" and receive 761158.zip

After decompression, we obtain a directory 761158 with the files 761158.ncfg, material_cells.json and material_elements.json.

Use these files within NOMADVR to visualize the crystal structure in virtual reality.

Overview of the automatically generated NCFG

# Material 761158
background 0 0 0
atomscaling 0.5
json material
displaybonds
displayunitcell
showcontrollers

 

Example using an Encyclopedia material ID

If you have a material ID, you may download the VR-ready dataset in zip format using the following url:

http://nomad.srv.lrz.de/cgi-bin/NOMAD/material?<ID>

In the case of the material shown in the above sections, the url is:

http://nomad.srv.lrz.de/cgi-bin/NOMAD/material?761158