Primitive cell (

This file is used to define the unit cell for phonon calculations.

File format

The format of this file must be as follows:

id(0) mass(0)
id(1) mass(1)
id(N_basis-1) mass(N_basis-1)

Here, * N_basis is the number of atoms in the unit cell you choose. For example, it can be 2 for diamond silicon if you use the primitive cell as the unit cell. * The next N_basis lines contain the atom indices (using the order as in the simulation model file; starting from 0) and masses for the basis atoms. * The remaining N lines map the N atoms in the simulation model to the basis atoms. If the n-th atom in the simulatoin model file is equivalent to (under translation) the m-th basis atom in the unit cell, we have map(n)=m.