def build_crystal(a,b,c,al,be,ga):
from ase.atoms import Atoms
if (al+be+ga > 350) : return
if (al+be < 1.1*ga) : return
if (al+ga < 1.1*be) : return
if (be+ga < 1.1*al) : return
atms=Atoms('Mg', positions=[(0,0,0)], cell=[a,b,c,al,be,ga],pbc=True)
atms._test_data=[a,b,c,al*pi/180,be*pi/180,ga*pi/180]
return atms
def build_crystal(a, b, c, al, be, ga):
from ase.atoms import Atoms
if (al+be+ga > 350): return
if (al+be < 1.1*ga): return
if (al+ga < 1.1*be): return
if (be+ga < 1.1*al): return
atms = Atoms('Mg', positions=[(0, 0, 0)],
cell=[a, b, c, al, be, ga], pbc=True)
atms._test_data = [a, b, c, al*pi/180, be*pi/180, ga*pi/180]
return atms
