#!/usr/bin/python

import System
from math import sqrt


# a is the lattice parameter
a=2.0
m=9.5434588e-26  # Fe57 atomic mass in kg

cell=[
  a,0,0,
  0,a,0,
  0,0,a,
]

atoms=[
  [ "Fe", m ],
]

sites=[
  [ 0.0*a,0.0*a,0.0*a,             0 ],
  [ 0.5*a,0.5*a,0.5*a,             0 ],
]

bonds=[
  [ 0,0, 0.5*a,0.5*a,0.5*a,                      16.88, 15.01, 15.01,
                                                 15.01, 16.88, 15.01,
                                                 15.01, 15.01, 16.88],
  [ 0,0, 1.0*a,0.0*a,0.0*a,                      14.63,  0.00,  0.00,
                                                  0.00,  0.55,  0.00,
                                                  0.00,  0.00,  0.55],
  [ 0,0, 1.0*a,1.0*a,0.0*a,                       0.92,  0.69,  0.00,
                                                  0.69,  0.92,  0.00,
                                                  0.00,  0.00, -0.57],
  [ 0,0, 1.5*a,0.5*a,0.5*a,                      -0.12,  0.007,  0.007,
                                                  0.007,  0.03,  0.52,
                                                  0.007,  0.52,  0.03],
  [ 0,0, 1.0*a,1.0*a,1.0*a,                      -0.29,  0.32,  0.32,
                                                  0.32, -0.29,  0.32,
                                                  0.32,  0.32, -0.29],
]

System.write(cell,atoms,sites,bonds,"cubic")
