This Fortran code generate a poscar in cartesian coordinates, and eventually in cartesian poscar (POSCARc) with fractional coordinates of a perfect cubic perovskite structure with a MA molecule in the center of the cell. In order to operate the software need an input. The input name must be input.dat and its structure is the following: Start f input
First line:LATTICE PARAMETER
Second line:ANGLE1 ANGLE2. end of input CAVEAT: 1)To define a rotation 3 angles should be needed. In this case the rotation coaxial to the molecule is ignored. 2)To avoid problem with data precision the format for the lattice is f4.3 (i.e. 4.534) while the one for the angles is f5.2 (i.e 00.00 or 45.00, writing just 0, 45 or 80.3 leads to errors)
The code is mean to be adaptive for any molecule inside the cage but it should be directly changed inside. In short the software it is just a rotator subroutine that prints out vasp\aims input.