"""Function-like objects creating lattices with more than one element. These lattice creators are mainly intended as examples for how to build you own. The following crystal structures are defined: B1 = NaCl = Rocksalt B2 = CsCl B3 = ZnS = Zincblende L1_2 = AuCu3 L1_0 = AuCu TRI_Fe2O3 HEX_Fe2O3 """ from ase.lattice.cubic import DiamondFactory, SimpleCubicFactory from ase.lattice.tetragonal import SimpleTetragonalFactory from ase.lattice.triclinic import TriclinicFactory from ase.lattice.hexagonal import HexagonalFactory # To prevent a layer of element one on one side, and a layer of # element two on the other side, NaCl is based on SimpleCubic instead # of on FaceCenteredCubic class NaClFactory(SimpleCubicFactory): "A factory for creating NaCl (B1, Rocksalt) lattices." bravais_basis = [[0, 0, 0], [0, 0, 0.5], [0, 0.5, 0], [0, 0.5, 0.5], [0.5, 0, 0], [0.5, 0, 0.5], [0.5, 0.5, 0], [0.5, 0.5, 0.5]] element_basis = (0, 1, 1, 0, 1, 0, 0, 1) B1 = NaCl = Rocksalt = NaClFactory() class CsClFactory(SimpleCubicFactory): "A factory for creating CsCl (B2) lattices." bravais_basis = [[0, 0, 0], [0.5, 0.5, 0.5]] element_basis = (0, 1) B2 = CsCl = CsClFactory() # The zincblende structure is easily derived from Diamond, which # already has the right basis. class ZnSFactory(DiamondFactory): "A factory for creating ZnS (B3, Zincblende) lattices." element_basis = (0, 1) B3 = ZnS = Zincblende = ZnSFactory() # The L1_0 structure is "based on FCC", but is a tetragonal distortion # of fcc. It must therefore be derived from the base-centered # tetragonal structure. That structure, however, does not exist, # since it is equivalent to a simple tetragonal structure rotated 45 # degrees along the z-axis. Basing L1_2 on that would however give # unexpected miller indices. L1_2 will therefore be based on a simple # tetragonal structure, but with a basis corresponding to a # base-centered tetragonal. class AuCuFactory(SimpleTetragonalFactory): "A factory for creating AuCu (L1_0) lattices (tetragonal symmetry)." bravais_basis = [[0, 0, 0], [0, 0.5, 0.5], [0.5, 0, 0.5], [0.5, 0.5, 0]] element_basis = (0, 1, 1, 0) AuCu = L1_0 = AuCuFactory() # The L1_2 structure is "based on FCC", but is really simple cubic # with a basis. class AuCu3Factory(SimpleCubicFactory): "A factory for creating AuCu3 (L1_2) lattices." bravais_basis = [[0, 0, 0], [0, 0.5, 0.5], [0.5, 0, 0.5], [0.5, 0.5, 0]] element_basis = (0, 1, 1, 1) AuCu3 = L1_2 = AuCu3Factory() class TriclinicFe2O3Factory(TriclinicFactory): """A factory for creating hematite (Fe2O3) lattices. Rhombohedral unit cell. Pauling L, Hendricks S B Journal of the American Chemical Society 47 (1925) 781-790 Example:: #!/usr/bin/env python from ase.lattice.hexagonal import * from ase.lattice.compounds import * import ase.io as io from ase import Atoms, Atom index1=3 index2=3 index3=3 mya = 5.42 myb = 5.42 myc = 5.42 myalpha = 55.28 mybeta = 55.28 mygamma = 55.28 gra = TRI_Fe2O3(symbol = ('Fe', 'O'), latticeconstant={'a':mya,'b':myb, 'c':myc, 'alpha':myalpha, 'beta':mybeta, 'gamma':mygamma}, size=(index1,index2,index3)) io.write('rhombohedralUC_Fe2O3.xyz', gra, format='xyz') """ bravais_basis = [[0.10534, 0.10534, 0.10534], [0.39466, 0.39466, 0.39466], [0.60534, 0.60534, 0.60534], [0.89466, 0.89466, 0.89466], [0.30569, 0.69431, 0.00000], [0.69431, 0.00000, 0.30569], [0.00000, 0.30569, 0.69431], [0.19431, 0.80569, 0.50000], [0.80569, 0.50000, 0.19431], [0.50000, 0.19431, 0.80569]] element_basis = (0, 0, 0, 0, 1, 1, 1, 1, 1, 1) TRI_Fe2O3 = TriclinicFe2O3Factory() class HexagonalFe2O3Factory(HexagonalFactory): """A factory for creating hematite (Fe2O3) lattices. With hexagonal unit cell. Blake R L, Hessevick R E, Zoltai T, Finger L W American Mineralogist 51 (1966) 123-129 5.038 5.038 13.772 90 90 120 R-3c Fe 0 0 .3553 .0080 .0080 .00029 .0040 0 0 O .3059 0 1/4 .0068 .0083 .00046 .0042 .00058 .0012 Example: #!/usr/bin/env python from ase.lattice.hexagonal import * from ase.lattice.compounds import * import ase.io as io from ase import Atoms, Atom index1=1 index2=1 index3=1 mya = 5.038 myb = 5.038 myc = 13.772 myalpha = 90 mybeta = 90 mygamma = 120 gra = HEX_Fe2O3(symbol = ('Fe', 'O'), latticeconstant={'a':mya,'b':myb, 'c':myc, 'alpha':myalpha, 'beta':mybeta, 'gamma':mygamma}, size=(index1,index2,index3)) io.write('hexaFe2O3.xyz', gra, format='xyz') """ bravais_basis = [[0.000000, 0.000000, 0.355300], [0.000000, 0.000000, 0.144700], [0.000000, 0.000000, 0.644700], [0.000000, 0.000000, 0.855300], [0.666667, 0.333333, 0.688633], [0.666667, 0.333333, 0.478033], [0.666667, 0.333333, 0.978033], [0.666667, 0.333333, 0.188633], [0.333333, 0.666667, 0.021967], [0.333333, 0.666667, 0.811367], [0.333333, 0.666667, 0.311367], [0.333333, 0.666667, 0.521967], # Fe to O here [0.305900, 0.000000, 0.250000], [0.000000, 0.305900, 0.250000], [0.694100, 0.694100, 0.250000], [0.694100, 0.000000, 0.750000], [0.000000, 0.694100, 0.750000], [0.305900, 0.305900, 0.750000], [0.972567, 0.333333, 0.583333], [0.666667, 0.639233, 0.583333], [0.360767, 0.027433, 0.583333], [0.360767, 0.333333, 0.083333], [0.666667, 0.027433, 0.083333], [0.972567, 0.639233, 0.083333], [0.639233, 0.666667, 0.916667], [0.333333, 0.972567, 0.916667], [0.027433, 0.360767, 0.916667], [0.027433, 0.666667, 0.416667], [0.333333, 0.360767, 0.416667], [0.639233, 0.972567, 0.416667]] element_basis = (0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1) HEX_Fe2O3 = HexagonalFe2O3Factory()