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Sometimes it is useful to build a crystal with exact information
# A short example to explain how to use the build functionfrompyxtalimportpyxtalfrompyxtal.latticeimportLatticec=pyxtal()
l=Lattice.from_para(5.62, 5.62, 5.62, 90, 90, 90, ltype='Cubic')
#define the sites as dictionary sites= [{"4a": None}, # Na
{"4b": None}, # Cl
]
c.build(225, ['Na', 'Cl'], [4, 4], lattice=l, sites=sites)
print(c)
#define the sites by position only, pyxtal will attempt to assign the wyckoff sites by itselfsites= [
[[0, 0, 0]], #list of Na atoms
[[0.5, 0.5, 0.5]], #list of Cl atoms
]
c.build(225, ['Na', 'Cl'], [4, 4], lattice=l, sites=sites)
print(c)
------Crystal from Build------
Dimension: 3
Composition: Na4Cl4
Group: Fm-3m (225)
Cubic lattice: 5.6200 5.6200 5.6200 90.0000 90.0000 90.0000
Wyckoff sites:
Na @ [ 0.0000 0.0000 0.0000], WP [4a] Site [4/m-32/m]
Cl @ [ 0.5000 0.5000 0.5000], WP [4b] Site [4/m-32/m]
------Crystal from Build------
Dimension: 3
Composition: Na4Cl4
Group: Fm-3m (225)
Cubic lattice: 5.6200 5.6200 5.6200 90.0000 90.0000 90.0000
Wyckoff sites:
Na @ [ 0.0000 0.0000 0.0000], WP [4a] Site [4/m-32/m]
Cl @ [ 0.5000 0.5000 0.5000], WP [4b] Site [4/m-32/m]
The text was updated successfully, but these errors were encountered:
Sometimes it is useful to build a crystal with exact information
The text was updated successfully, but these errors were encountered: