Coverage for /builds/ase/ase/ase/lattice/compounds.py: 100.00%
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1# fmt: off
3"""Function-like objects creating lattices with more than one element.
5These lattice creators are mainly intended as examples for how to build you
6own. The following crystal structures are defined:
8 B1 = NaCl = Rocksalt
9 B2 = CsCl
10 B3 = ZnS = Zincblende
11 L1_2 = AuCu3
12 L1_0 = AuCu
13 TRI_Fe2O3
14 HEX_Fe2O3
16"""
17from ase.lattice.cubic import DiamondFactory, SimpleCubicFactory
18from ase.lattice.hexagonal import HexagonalFactory
19from ase.lattice.tetragonal import SimpleTetragonalFactory
20from ase.lattice.triclinic import TriclinicFactory
23# To prevent a layer of element one on one side, and a layer of
24# element two on the other side, NaCl is based on SimpleCubic instead
25# of on FaceCenteredCubic
26class NaClFactory(SimpleCubicFactory):
27 "A factory for creating NaCl (B1, Rocksalt) lattices."
29 bravais_basis = [[0, 0, 0], [0, 0, 0.5], [0, 0.5, 0], [0, 0.5, 0.5],
30 [0.5, 0, 0], [0.5, 0, 0.5], [0.5, 0.5, 0],
31 [0.5, 0.5, 0.5]]
32 element_basis = (0, 1, 1, 0, 1, 0, 0, 1)
35B1 = NaCl = Rocksalt = NaClFactory()
38class CsClFactory(SimpleCubicFactory):
39 "A factory for creating CsCl (B2) lattices."
40 bravais_basis = [[0, 0, 0], [0.5, 0.5, 0.5]]
41 element_basis = (0, 1)
44B2 = CsCl = CsClFactory()
47# The zincblende structure is easily derived from Diamond, which
48# already has the right basis.
49class ZnSFactory(DiamondFactory):
50 "A factory for creating ZnS (B3, Zincblende) lattices."
51 element_basis = (0, 1)
54B3 = ZnS = Zincblende = ZnSFactory()
57# The L1_0 structure is "based on FCC", but is a tetragonal distortion
58# of fcc. It must therefore be derived from the base-centered
59# tetragonal structure. That structure, however, does not exist,
60# since it is equivalent to a simple tetragonal structure rotated 45
61# degrees along the z-axis. Basing L1_2 on that would however give
62# unexpected miller indices. L1_2 will therefore be based on a simple
63# tetragonal structure, but with a basis corresponding to a
64# base-centered tetragonal.
65class AuCuFactory(SimpleTetragonalFactory):
66 "A factory for creating AuCu (L1_0) lattices (tetragonal symmetry)."
67 bravais_basis = [[0, 0, 0], [0, 0.5, 0.5], [0.5, 0, 0.5], [0.5, 0.5, 0]]
68 element_basis = (0, 1, 1, 0)
71AuCu = L1_0 = AuCuFactory()
74# The L1_2 structure is "based on FCC", but is really simple cubic
75# with a basis.
76class AuCu3Factory(SimpleCubicFactory):
77 "A factory for creating AuCu3 (L1_2) lattices."
78 bravais_basis = [[0, 0, 0], [0, 0.5, 0.5], [0.5, 0, 0.5], [0.5, 0.5, 0]]
79 element_basis = (0, 1, 1, 1)
82AuCu3 = L1_2 = AuCu3Factory()
85class TriclinicFe2O3Factory(TriclinicFactory):
86 """A factory for creating hematite (Fe2O3) lattices.
88 Rhombohedral unit cell.
89 Pauling L, Hendricks S B
90 Journal of the American Chemical Society 47 (1925) 781-790
92 Example::
94 #!/usr/bin/env python3
96 from ase.lattice.hexagonal import *
97 from ase.lattice.compounds import *
98 import ase.io as io
99 from ase import Atoms, Atom
101 index1=3
102 index2=3
103 index3=3
104 mya = 5.42
105 myb = 5.42
106 myc = 5.42
107 myalpha = 55.28
108 mybeta = 55.28
109 mygamma = 55.28
110 gra = TRI_Fe2O3(symbol = ('Fe', 'O'),
111 latticeconstant={'a':mya,'b':myb, 'c':myc,
112 'alpha':myalpha,
113 'beta':mybeta,
114 'gamma':mygamma},
115 size=(index1,index2,index3))
116 io.write('rhombohedralUC_Fe2O3.xyz', gra, format='xyz')
118 """
120 bravais_basis = [[0.10534, 0.10534, 0.10534], [0.39466, 0.39466, 0.39466],
121 [0.60534, 0.60534, 0.60534], [0.89466, 0.89466, 0.89466],
122 [0.30569, 0.69431, 0.00000], [0.69431, 0.00000, 0.30569],
123 [0.00000, 0.30569, 0.69431], [0.19431, 0.80569, 0.50000],
124 [0.80569, 0.50000, 0.19431], [0.50000, 0.19431, 0.80569]]
125 element_basis = (0, 0, 0, 0, 1, 1, 1, 1, 1, 1)
128TRI_Fe2O3 = TriclinicFe2O3Factory()
131class HexagonalFe2O3Factory(HexagonalFactory):
132 """A factory for creating hematite (Fe2O3) lattices.
133 With hexagonal unit cell.
134 Blake R L, Hessevick R E, Zoltai T, Finger L W
135 American Mineralogist 51 (1966) 123-129
136 5.038 5.038 13.772 90 90 120 R-3c
137 Fe 0 0 .3553 .0080 .0080 .00029 .0040 0 0
138 O .3059 0 1/4 .0068 .0083 .00046 .0042 .00058 .0012
140 Example:
141 #!/usr/bin/env python3
142 from ase.lattice.hexagonal import *
143 from ase.lattice.compounds import *
144 import ase.io as io
145 from ase import Atoms, Atom
147 index1=1
148 index2=1
149 index3=1
150 mya = 5.038
151 myb = 5.038
152 myc = 13.772
153 myalpha = 90
154 mybeta = 90
155 mygamma = 120
156 gra = HEX_Fe2O3(symbol = ('Fe', 'O'),
157 latticeconstant={'a':mya,'b':myb, 'c':myc,
158 'alpha':myalpha,
159 'beta':mybeta,
160 'gamma':mygamma},
161 size=(index1,index2,index3))
162 io.write('hexaFe2O3.xyz', gra, format='xyz')
164 """
166 bravais_basis = [[0.000000, 0.000000, 0.355300],
167 [0.000000, 0.000000, 0.144700],
168 [0.000000, 0.000000, 0.644700],
169 [0.000000, 0.000000, 0.855300],
170 [0.666667, 0.333333, 0.688633],
171 [0.666667, 0.333333, 0.478033],
172 [0.666667, 0.333333, 0.978033],
173 [0.666667, 0.333333, 0.188633],
174 [0.333333, 0.666667, 0.021967],
175 [0.333333, 0.666667, 0.811367],
176 [0.333333, 0.666667, 0.311367],
177 [0.333333, 0.666667, 0.521967],
178 # Fe to O here
179 [0.305900, 0.000000, 0.250000],
180 [0.000000, 0.305900, 0.250000],
181 [0.694100, 0.694100, 0.250000],
182 [0.694100, 0.000000, 0.750000],
183 [0.000000, 0.694100, 0.750000],
184 [0.305900, 0.305900, 0.750000],
185 [0.972567, 0.333333, 0.583333],
186 [0.666667, 0.639233, 0.583333],
187 [0.360767, 0.027433, 0.583333],
188 [0.360767, 0.333333, 0.083333],
189 [0.666667, 0.027433, 0.083333],
190 [0.972567, 0.639233, 0.083333],
191 [0.639233, 0.666667, 0.916667],
192 [0.333333, 0.972567, 0.916667],
193 [0.027433, 0.360767, 0.916667],
194 [0.027433, 0.666667, 0.416667],
195 [0.333333, 0.360767, 0.416667],
196 [0.639233, 0.972567, 0.416667]]
197 element_basis = (0, 0, 0, 0, 0, 0, 0, 0, 0, 0,
198 0, 0, 1, 1, 1, 1, 1, 1, 1, 1,
199 1, 1, 1, 1, 1, 1, 1, 1, 1, 1)
202HEX_Fe2O3 = HexagonalFe2O3Factory()