52 lines
1.5 KiB
Python
52 lines
1.5 KiB
Python
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from formulary import *
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from util.aseutil import set_atom_color, get_pov_settings
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"""
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Create crystal structures using ase and render them with povray
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Rotation angle:
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To get the rotation angle, open the structure in the ase.visualize.view
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and use "View->Rotation" to get the desired angles
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"""
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set_atom_color("Na", COLORSCHEME["fg-red"])
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set_atom_color("Cl", COLORSCHEME["fg-blue"])
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set_atom_color("Zn", COLORSCHEME["fg-blue"])
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set_atom_color("S", COLORSCHEME["fg-yellow"])
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from ase.lattice import compounds
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from ase.build import cut, bulk
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from ase import Atom, Atoms
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def zincblende():
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zns = compounds.Zincblende(("Zn", "S"), latticeconstant=5.0, size=(1,1,1))
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zns_cell = cut(zns, b=(0,0,1), origo=(0,0,0), extend=1.1)
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return zns_cell
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# NaCl cut
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def nacl():
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nacl = compounds.NaCl(("Na", "Cl"), latticeconstant=5.0, size=(1,1,1))
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nacl_cell = cut(nacl, b=(0,0,1), origo=(0,0,0), extend=1.1)
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return nacl_cell
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def wurtzite():
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compounds.L1_2
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wurtzite = bulk('SZn', 'wurtzite', a=3.129, c=5.017)
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wurtzite_cell = cut(wurtzite,
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a=[1, 0, 0],
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b=[-1, -1, 0],
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c=[0, 0, 1], extend=1.1)
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return wurtzite_cell
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if __name__ == "__main__":
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export_atoms(nacl(), "cm_crystal_NaCl", size_formula_half_quadratic)
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export_atoms(wurtzite(), "cm_crystal_wurtzite", size_formula_half_quadratic, rotation="70x,20y,174z")
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export_atoms(zincblende(), "cm_crystal_zincblende", size_formula_half_quadratic, rotation="-155x,70y,24z")
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w = wurtzite()
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from ase.visualize import view
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view(w)
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