Hi there,
This script is inspired by Javier's recent post on finding a structure. It reads in structural data from a study table (lattice and space group information and atomic coordinates) and creates the crystal structure. You can specify the coordinates in either fractional or cartesian.
A final quick bond calculation gives a rough estimate of the bonds in the system.
This can be used to quickly create structures from papers. In this case, I used the example from a previous post. All I had to do was copy the data from the PDF into the study table and then run the script. For the lattice parameters, I didn't transfer the estimated standard deviations (ESDs) and the script probably won't work if they are present. For the atom coordinates, the ESDs are ignored in the study table.
Materials Studio Version: 4.4
Modules: Materials Visualizer
Cheers
Stephen
This script is inspired by Javier's recent post on finding a structure. It reads in structural data from a study table (lattice and space group information and atomic coordinates) and creates the crystal structure. You can specify the coordinates in either fractional or cartesian.
A final quick bond calculation gives a rough estimate of the bonds in the system.
This can be used to quickly create structures from papers. In this case, I used the example from a previous post. All I had to do was copy the data from the PDF into the study table and then run the script. For the lattice parameters, I didn't transfer the estimated standard deviations (ESDs) and the script probably won't work if they are present. For the atom coordinates, the ESDs are ignored in the study table.
Materials Studio Version: 4.4
Modules: Materials Visualizer
Cheers
Stephen
