"""Module to prepare input file for prismatic."""
# Use jarvis.core.atoms.crop_squre for non rectangles
[docs]def write_prismatic_xyz(atoms=None):
"""Write Atoms in prismatic format."""
from jarvis.core.specie import Specie
line = str(atoms.num_atoms) + "\n"
abc = atoms.lattice.abc
line += str(abc[0]) + " " + str(abc[1]) + " " + str(abc[2]) + "\n"
for i, j in zip(atoms.elements, atoms.cart_coords):
line += (
str(Specie(i).Z)
+ " "
+ str(j[0])
+ " "
+ str(j[1])
+ " "
+ str(j[2])
+ str(" 1 .076\n")
)
line += "-1\n"
return line