#!/usr/bin/python

import System
from math import sqrt


# a is the lattice parameter.
a=2.0
m1=4.480389e-26  # Al atomic mass in kg
m2=9.7462664e-26 # Ni atomic mass in kg

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

atoms=[
  [ "Ni", m2 ],
  [ "Al", m1 ],
]

sites=[
  [ 0.0*a,0.0*a,0.0*a,             0 ],
  [ 0.5*a,0.5*a,0.5*a,             1 ],
]

bonds=[
  [ 0,1, 0.5*a,0.5*a,0.5*a,     10.4400, 10.6800, 10.6800,
                                10.6800, 10.4400, 10.6800,
                                10.6800, 10.6800, 10.4400],
  [ 1,0, -0.5*a,-0.5*a,-0.5*a,  10.4400, 10.6800, 10.6800,
                                10.6800, 10.4400, 10.6800,
                                10.6800, 10.6800, 10.4400],

  [ 0,0, 1.0*a,0.0*a,0.0*a,      0.7800,  0.0000,  0.0000,
                                 0.0000, -0.2800,  0.0000,
                                 0.0000,  0.0000, -0.2800],

  [ 1,1, 1.0*a,0.0*a,0.0*a,     18.8200,  0.0000,  0.0000,
                                 0.0000, -0.2800,  0.0000,
                                 0.0000,  0.0000, -0.2800],

  [ 0,0, 1.0*a,1.0*a,0.0*a,      2.1600,  2.1400,  0.0000,
                                 2.1400,  2.1600,  0.0000,
                                 0.0000,  0.0000, -2.9100],

  [ 1,1, 1.0*a,1.0*a,0.0*a,      1.1000,  1.1800,  0.0000,
                                 1.1800,  1.1000,  0.0000,
                                 0.0000,  0.0000,  0.5100],

  [ 0,1, 1.5*a,0.5*a,0.5*a,     -0.0700,  0.8500,  0.8500,
                                 0.8500,  0.5900, -0.6400,
                                 0.8500, -0.6400,  0.5900],
  [ 1,0, -1.5*a,-0.5*a,-0.5*a,  -0.0700,  0.8500,  0.8500,
                                 0.8500,  0.5900, -0.6400,
                                 0.8500, -0.6400,  0.5900],

  [ 0,0, 1.0*a,1.0*a,1.0*a,      0.0000,  0.0000,  0.0000,
                                 0.0000,  0.0000,  0.0000,
                                 0.0000,  0.0000,  0.0000],

  [ 1,1, 1.0*a,1.0*a,1.0*a,      0.0000,  0.0000,  0.0000,
                                 0.0000,  0.0000,  0.0000,
                                 0.0000,  0.0000,  0.0000],

]

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