Calcite (CaCO3 )
Here, we show how to build the unit cell of bulk calcite (CaCO3) starting from its space group notation and then save the structure as a VASP input file (POSCAR).
1. Start tetr and use the N command to build a new structure from scratch.
2. tetr opens a MAIN MENU for starting building the unit cell.
If you know already the lattice vectors and the atomic positions, the B option can used.
4. With the Sp option we need to select the calcite space group.
3. We shall choose the option Pc to generate the primitive unit cell from the space group information.
5. Calcite symmetry group is D3d_6. Hence, enter number 167.
Sp will show you a list of the different space groups of symmetry
