Coverage for /builds/kinetik161/ase/ase/lattice/compounds.py: 100.00%
31 statements
« prev ^ index » next coverage.py v7.2.7, created at 2023-12-10 11:04 +0000
1"""Function-like objects creating lattices with more than one element.
3These lattice creators are mainly intended as examples for how to build you
4own. The following crystal structures are defined:
6 B1 = NaCl = Rocksalt
7 B2 = CsCl
8 B3 = ZnS = Zincblende
9 L1_2 = AuCu3
10 L1_0 = AuCu
11 TRI_Fe2O3
12 HEX_Fe2O3
14"""
15from ase.lattice.cubic import DiamondFactory, SimpleCubicFactory
16from ase.lattice.hexagonal import HexagonalFactory
17from ase.lattice.tetragonal import SimpleTetragonalFactory
18from ase.lattice.triclinic import TriclinicFactory
21# To prevent a layer of element one on one side, and a layer of
22# element two on the other side, NaCl is based on SimpleCubic instead
23# of on FaceCenteredCubic
24class NaClFactory(SimpleCubicFactory):
25 "A factory for creating NaCl (B1, Rocksalt) lattices."
27 bravais_basis = [[0, 0, 0], [0, 0, 0.5], [0, 0.5, 0], [0, 0.5, 0.5],
28 [0.5, 0, 0], [0.5, 0, 0.5], [0.5, 0.5, 0],
29 [0.5, 0.5, 0.5]]
30 element_basis = (0, 1, 1, 0, 1, 0, 0, 1)
33B1 = NaCl = Rocksalt = NaClFactory()
36class CsClFactory(SimpleCubicFactory):
37 "A factory for creating CsCl (B2) lattices."
38 bravais_basis = [[0, 0, 0], [0.5, 0.5, 0.5]]
39 element_basis = (0, 1)
42B2 = CsCl = CsClFactory()
45# The zincblende structure is easily derived from Diamond, which
46# already has the right basis.
47class ZnSFactory(DiamondFactory):
48 "A factory for creating ZnS (B3, Zincblende) lattices."
49 element_basis = (0, 1)
52B3 = ZnS = Zincblende = ZnSFactory()
55# The L1_0 structure is "based on FCC", but is a tetragonal distortion
56# of fcc. It must therefore be derived from the base-centered
57# tetragonal structure. That structure, however, does not exist,
58# since it is equivalent to a simple tetragonal structure rotated 45
59# degrees along the z-axis. Basing L1_2 on that would however give
60# unexpected miller indices. L1_2 will therefore be based on a simple
61# tetragonal structure, but with a basis corresponding to a
62# base-centered tetragonal.
63class AuCuFactory(SimpleTetragonalFactory):
64 "A factory for creating AuCu (L1_0) lattices (tetragonal symmetry)."
65 bravais_basis = [[0, 0, 0], [0, 0.5, 0.5], [0.5, 0, 0.5], [0.5, 0.5, 0]]
66 element_basis = (0, 1, 1, 0)
69AuCu = L1_0 = AuCuFactory()
72# The L1_2 structure is "based on FCC", but is really simple cubic
73# with a basis.
74class AuCu3Factory(SimpleCubicFactory):
75 "A factory for creating AuCu3 (L1_2) lattices."
76 bravais_basis = [[0, 0, 0], [0, 0.5, 0.5], [0.5, 0, 0.5], [0.5, 0.5, 0]]
77 element_basis = (0, 1, 1, 1)
80AuCu3 = L1_2 = AuCu3Factory()
83class TriclinicFe2O3Factory(TriclinicFactory):
84 """A factory for creating hematite (Fe2O3) lattices.
86 Rhombohedral unit cell.
87 Pauling L, Hendricks S B
88 Journal of the American Chemical Society 47 (1925) 781-790
90 Example::
92 #!/usr/bin/env python3
94 from ase.lattice.hexagonal import *
95 from ase.lattice.compounds import *
96 import ase.io as io
97 from ase import Atoms, Atom
99 index1=3
100 index2=3
101 index3=3
102 mya = 5.42
103 myb = 5.42
104 myc = 5.42
105 myalpha = 55.28
106 mybeta = 55.28
107 mygamma = 55.28
108 gra = TRI_Fe2O3(symbol = ('Fe', 'O'),
109 latticeconstant={'a':mya,'b':myb, 'c':myc,
110 'alpha':myalpha,
111 'beta':mybeta,
112 'gamma':mygamma},
113 size=(index1,index2,index3))
114 io.write('rhombohedralUC_Fe2O3.xyz', gra, format='xyz')
116 """
118 bravais_basis = [[0.10534, 0.10534, 0.10534], [0.39466, 0.39466, 0.39466],
119 [0.60534, 0.60534, 0.60534], [0.89466, 0.89466, 0.89466],
120 [0.30569, 0.69431, 0.00000], [0.69431, 0.00000, 0.30569],
121 [0.00000, 0.30569, 0.69431], [0.19431, 0.80569, 0.50000],
122 [0.80569, 0.50000, 0.19431], [0.50000, 0.19431, 0.80569]]
123 element_basis = (0, 0, 0, 0, 1, 1, 1, 1, 1, 1)
126TRI_Fe2O3 = TriclinicFe2O3Factory()
129class HexagonalFe2O3Factory(HexagonalFactory):
130 """A factory for creating hematite (Fe2O3) lattices.
131 With hexagonal unit cell.
132 Blake R L, Hessevick R E, Zoltai T, Finger L W
133 American Mineralogist 51 (1966) 123-129
134 5.038 5.038 13.772 90 90 120 R-3c
135 Fe 0 0 .3553 .0080 .0080 .00029 .0040 0 0
136 O .3059 0 1/4 .0068 .0083 .00046 .0042 .00058 .0012
138 Example:
139 #!/usr/bin/env python3
140 from ase.lattice.hexagonal import *
141 from ase.lattice.compounds import *
142 import ase.io as io
143 from ase import Atoms, Atom
145 index1=1
146 index2=1
147 index3=1
148 mya = 5.038
149 myb = 5.038
150 myc = 13.772
151 myalpha = 90
152 mybeta = 90
153 mygamma = 120
154 gra = HEX_Fe2O3(symbol = ('Fe', 'O'),
155 latticeconstant={'a':mya,'b':myb, 'c':myc,
156 'alpha':myalpha,
157 'beta':mybeta,
158 'gamma':mygamma},
159 size=(index1,index2,index3))
160 io.write('hexaFe2O3.xyz', gra, format='xyz')
162 """
164 bravais_basis = [[0.000000, 0.000000, 0.355300],
165 [0.000000, 0.000000, 0.144700],
166 [0.000000, 0.000000, 0.644700],
167 [0.000000, 0.000000, 0.855300],
168 [0.666667, 0.333333, 0.688633],
169 [0.666667, 0.333333, 0.478033],
170 [0.666667, 0.333333, 0.978033],
171 [0.666667, 0.333333, 0.188633],
172 [0.333333, 0.666667, 0.021967],
173 [0.333333, 0.666667, 0.811367],
174 [0.333333, 0.666667, 0.311367],
175 [0.333333, 0.666667, 0.521967],
176 # Fe to O here
177 [0.305900, 0.000000, 0.250000],
178 [0.000000, 0.305900, 0.250000],
179 [0.694100, 0.694100, 0.250000],
180 [0.694100, 0.000000, 0.750000],
181 [0.000000, 0.694100, 0.750000],
182 [0.305900, 0.305900, 0.750000],
183 [0.972567, 0.333333, 0.583333],
184 [0.666667, 0.639233, 0.583333],
185 [0.360767, 0.027433, 0.583333],
186 [0.360767, 0.333333, 0.083333],
187 [0.666667, 0.027433, 0.083333],
188 [0.972567, 0.639233, 0.083333],
189 [0.639233, 0.666667, 0.916667],
190 [0.333333, 0.972567, 0.916667],
191 [0.027433, 0.360767, 0.916667],
192 [0.027433, 0.666667, 0.416667],
193 [0.333333, 0.360767, 0.416667],
194 [0.639233, 0.972567, 0.416667]]
195 element_basis = (0, 0, 0, 0, 0, 0, 0, 0, 0, 0,
196 0, 0, 1, 1, 1, 1, 1, 1, 1, 1,
197 1, 1, 1, 1, 1, 1, 1, 1, 1, 1)
200HEX_Fe2O3 = HexagonalFe2O3Factory()