Spinors's Structure File

The structure file supplies information about the shape and size of the supercell and also determines the position of the atoms within the supercell. The format of a structure file is as follows:

1st  line:  x-,y-,z-coordinates of 1st lattice vector in Angstrom
2nd  line:  x-,y-,z-coordinates of 2nd lattice vector in Angstrom
3rd  line:  x-,y-,z-coordinates of 3rd lattice vector in Angstrom
4th  line:  coordinates (in terms of lattice vectors) of 1st atom of 1st species
last line:  coordinates (in terms of lattice vectors) of last atom of last species

For example the following block describes a diamond or zincblende structure with a lattice constant of 1.00 Angstrom:

0.000   0.500   0.500
0.500   0.000   0.500
0.500   0.500   0.000
0.000   0.000   0.000
0.250   0.250   0.250

Remember to use the 'strctstretch' parameter in the '[SuperCell]' key block section of the parameter file to stretch the dimensions of the so defined structure. In order to make life easier here are a couple of common structure files: