<reponame>mcvine/mcvine<gh_stars>1-10
from bvk.input_generators.system import System


# a scales lattice vectors

a=1.0

m=9.7462664e-26



cell=[

  a,a,0,

  a,0,a,

  0,-a,-a

]



atoms=[

  [ "Ni", m ],

]



sites=[

  [ 0*a,0*a,0*a,             0 ],

]



bonds=[

  [ 0,0, 1*a,1*a,0*a,            17.319, 19.100,  0.000,

                                 19.100, 17.319,  0.000,

                                  0.000,  0.000, -0.436 ],

  [ 0,0, 2*a,0*a,0*a,             1.044,  0.000,  0.000,

                                  0.000, -0.780,  0.000,

                                  0.000,  0.000, -0.780 ],

  [ 0,0, 2*a,1*a,1*a,             0.842,  0.424,  0.424,

                                  0.424,  0.263, -0.109,

                                  0.424, -0.109,  0.263 ],

  [ 0,0, 2*a,2*a,0*a,             0.402,  0.660,  0.000,

                                  0.660,  0.402,  0.000,

                                  0.000,  0.000, -0.185 ],

  [ 0,0, 3*a,1*a,0*a,            -0.085, -0.035,  0.000,

                                 -0.035,  0.007,  0.000,

                                  0.000,  0.000,  0.018 ],

]



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

from bvk.input_generators.system import System


# a scales lattice vectors

a=1.0

m=9.7462664e-26



cell=[

  a,a,0,

  a,0,a,

  0,-a,-a

]



atoms=[

  [ "Ni", m ],

]



sites=[

  [ 0*a,0*a,0*a,             0 ],

]



bonds=[

  [ 0,0, 1*a,1*a,0*a,            17.319, 19.100,  0.000,

                                 19.100, 17.319,  0.000,

                                  0.000,  0.000, -0.436 ],

  [ 0,0, 2*a,0*a,0*a,             1.044,  0.000,  0.000,

                                  0.000, -0.780,  0.000,

                                  0.000,  0.000, -0.780 ],

  [ 0,0, 2*a,1*a,1*a,             0.842,  0.424,  0.424,

                                  0.424,  0.263, -0.109,

                                  0.424, -0.109,  0.263 ],

  [ 0,0, 2*a,2*a,0*a,             0.402,  0.660,  0.000,

                                  0.660,  0.402,  0.000,

                                  0.000,  0.000, -0.185 ],

  [ 0,0, 3*a,1*a,0*a,            -0.085, -0.035,  0.000,

                                 -0.035,  0.007,  0.000,

                                  0.000,  0.000,  0.018 ],

]



System.write(cell,atoms,sites,bonds,"cubic")
# a scales lattice vectors