Mercurial > repos > muon-spectroscopy-computational-project > cif2cell

comparison test-data/Si_vca_out.cell @ 4:0d13d09ff6b1 draft

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planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/cif2cell commit bb4b06ffc1264bd7cf5ffcfa855732768eea5a10
author muon-spectroscopy-computational-project
date Fri, 01 Dec 2023 11:17:36 +0000
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3:e5f1ac42b063 4:0d13d09ff6b1
1 #************************************************************************************
2 #* Generated by cif2cell 2.0.0 2023-10-19 9:36 *
3 #* T. Bjorkman, Comp. Phys. Commun. 182, 1183-1186 (2011). Please cite generously. *
4 #* *
5 #* Data obtained from ICSD. Reference number : 51688 *
6 #* Si (Silicon) *
7 #* Toebbens, D.M. et al., Materials Science Forum 378, 288-293 (2001) *
8 #************************************************************************************
9
10 %BLOCK LATTICE_CART
11 ang # angstrom units
12 2.715265000000000 2.715265000000000 0.000000000000000
13 2.715265000000000 0.000000000000000 2.715265000000000
14 0.000000000000000 2.715265000000000 2.715265000000000
15 %ENDBLOCK LATTICE_CART
16
17 %BLOCK POSITIONS_FRAC
18 Si 0.000000000000000 0.000000000000000 0.000000000000000
19 Si 0.250000000000000 0.250000000000000 0.250000000000000
20 %ENDBLOCK POSITIONS_FRAC
21
22 # Commented out pseudopotential block for easy editing
23 #%BLOCK SPECIES_POT
24 # Si Si_00.usp
25 #%ENDBLOCK SPECIES_POT
26
27 %BLOCK SYMMETRY_OPS
28 # Symm. op. 1
29 1.000000000000000 0.000000000000000 0.000000000000000
30 0.000000000000000 1.000000000000000 0.000000000000000
31 0.000000000000000 0.000000000000000 1.000000000000000
32 0.000000000000000 0.000000000000000 0.000000000000000
33 # Symm. op. 2
34 -1.000000000000000 0.000000000000000 0.000000000000000
35 0.000000000000000 -1.000000000000000 0.000000000000000
36 0.000000000000000 0.000000000000000 1.000000000000000
37 0.000000000000000 0.000000000000000 0.000000000000000
38 # Symm. op. 3
39 -1.000000000000000 0.000000000000000 0.000000000000000
40 0.000000000000000 1.000000000000000 0.000000000000000
41 0.000000000000000 0.000000000000000 -1.000000000000000
42 0.000000000000000 0.000000000000000 0.000000000000000
43 # Symm. op. 4
44 1.000000000000000 0.000000000000000 0.000000000000000
45 0.000000000000000 -1.000000000000000 0.000000000000000
46 0.000000000000000 0.000000000000000 -1.000000000000000
47 0.000000000000000 0.000000000000000 0.000000000000000
48 # Symm. op. 5
49 0.000000000000000 0.000000000000000 -1.000000000000000
50 -1.000000000000000 0.000000000000000 0.000000000000000
51 0.000000000000000 1.000000000000000 0.000000000000000
52 0.000000000000000 0.000000000000000 0.000000000000000
53 # Symm. op. 6
54 0.000000000000000 -1.000000000000000 0.000000000000000
55 0.000000000000000 0.000000000000000 1.000000000000000
56 -1.000000000000000 0.000000000000000 0.000000000000000
57 0.000000000000000 0.000000000000000 0.000000000000000
58 # Symm. op. 7
59 0.000000000000000 0.000000000000000 -1.000000000000000
60 1.000000000000000 0.000000000000000 0.000000000000000
61 0.000000000000000 -1.000000000000000 0.000000000000000
62 0.000000000000000 0.000000000000000 0.000000000000000
63 # Symm. op. 8
64 0.000000000000000 0.000000000000000 -1.000000000000000
65 0.000000000000000 1.000000000000000 0.000000000000000
66 -1.000000000000000 0.000000000000000 0.000000000000000
67 0.000000000000000 0.000000000000000 0.000000000000000
68 # Symm. op. 9
69 0.000000000000000 -1.000000000000000 0.000000000000000
70 -1.000000000000000 0.000000000000000 0.000000000000000
71 0.000000000000000 0.000000000000000 1.000000000000000
72 0.000000000000000 0.000000000000000 0.000000000000000
73 # Symm. op. 10
74 0.000000000000000 -1.000000000000000 0.000000000000000
75 1.000000000000000 0.000000000000000 0.000000000000000
76 0.000000000000000 0.000000000000000 -1.000000000000000
77 0.000000000000000 0.000000000000000 0.000000000000000
78 # Symm. op. 11
79 -1.000000000000000 0.000000000000000 0.000000000000000
80 0.000000000000000 0.000000000000000 -1.000000000000000
81 0.000000000000000 1.000000000000000 0.000000000000000
82 0.000000000000000 0.000000000000000 0.000000000000000
83 # Symm. op. 12
84 -1.000000000000000 0.000000000000000 0.000000000000000
85 0.000000000000000 0.000000000000000 1.000000000000000
86 0.000000000000000 -1.000000000000000 0.000000000000000
87 0.000000000000000 0.000000000000000 0.000000000000000
88 # Symm. op. 13
89 0.000000000000000 0.000000000000000 -1.000000000000000
90 0.000000000000000 -1.000000000000000 0.000000000000000
91 1.000000000000000 0.000000000000000 0.000000000000000
92 0.000000000000000 0.000000000000000 0.000000000000000
93 # Symm. op. 14
94 0.000000000000000 -1.000000000000000 0.000000000000000
95 0.000000000000000 0.000000000000000 -1.000000000000000
96 1.000000000000000 0.000000000000000 0.000000000000000
97 0.000000000000000 0.000000000000000 0.000000000000000
98 # Symm. op. 15
99 0.000000000000000 1.000000000000000 0.000000000000000
100 -1.000000000000000 0.000000000000000 0.000000000000000
101 0.000000000000000 0.000000000000000 -1.000000000000000
102 0.000000000000000 0.000000000000000 0.000000000000000
103 # Symm. op. 16
104 0.000000000000000 0.000000000000000 1.000000000000000
105 0.000000000000000 -1.000000000000000 0.000000000000000
106 -1.000000000000000 0.000000000000000 0.000000000000000
107 0.000000000000000 0.000000000000000 0.000000000000000
108 # Symm. op. 17
109 0.000000000000000 1.000000000000000 0.000000000000000
110 0.000000000000000 0.000000000000000 1.000000000000000
111 1.000000000000000 0.000000000000000 0.000000000000000
112 0.000000000000000 0.000000000000000 0.000000000000000
113 # Symm. op. 18
114 0.000000000000000 0.000000000000000 1.000000000000000
115 1.000000000000000 0.000000000000000 0.000000000000000
116 0.000000000000000 1.000000000000000 0.000000000000000
117 0.000000000000000 0.000000000000000 0.000000000000000
118 # Symm. op. 19
119 0.000000000000000 0.000000000000000 1.000000000000000
120 -1.000000000000000 0.000000000000000 0.000000000000000
121 0.000000000000000 -1.000000000000000 0.000000000000000
122 0.000000000000000 0.000000000000000 0.000000000000000
123 # Symm. op. 20
124 0.000000000000000 1.000000000000000 0.000000000000000
125 0.000000000000000 0.000000000000000 -1.000000000000000
126 -1.000000000000000 0.000000000000000 0.000000000000000
127 0.000000000000000 0.000000000000000 0.000000000000000
128 # Symm. op. 21
129 0.000000000000000 1.000000000000000 0.000000000000000
130 1.000000000000000 0.000000000000000 0.000000000000000
131 0.000000000000000 0.000000000000000 1.000000000000000
132 0.000000000000000 0.000000000000000 0.000000000000000
133 # Symm. op. 22
134 1.000000000000000 0.000000000000000 0.000000000000000
135 0.000000000000000 0.000000000000000 -1.000000000000000
136 0.000000000000000 -1.000000000000000 0.000000000000000
137 0.000000000000000 0.000000000000000 0.000000000000000
138 # Symm. op. 23
139 1.000000000000000 0.000000000000000 0.000000000000000
140 0.000000000000000 0.000000000000000 1.000000000000000
141 0.000000000000000 1.000000000000000 0.000000000000000
142 0.000000000000000 0.000000000000000 0.000000000000000
143 # Symm. op. 24
144 0.000000000000000 0.000000000000000 1.000000000000000
145 0.000000000000000 1.000000000000000 0.000000000000000
146 1.000000000000000 0.000000000000000 0.000000000000000
147 0.000000000000000 0.000000000000000 0.000000000000000
148 # Symm. op. 25
149 -1.000000000000000 0.000000000000000 0.000000000000000
150 0.000000000000000 1.000000000000000 0.000000000000000
151 0.000000000000000 0.000000000000000 1.000000000000000
152 0.250000000000000 0.250000000000000 0.250000000000000
153 # Symm. op. 26
154 -1.000000000000000 0.000000000000000 0.000000000000000
155 0.000000000000000 -1.000000000000000 0.000000000000000
156 0.000000000000000 0.000000000000000 -1.000000000000000
157 0.250000000000000 0.250000000000000 0.250000000000000
158 # Symm. op. 27
159 1.000000000000000 0.000000000000000 0.000000000000000
160 0.000000000000000 1.000000000000000 0.000000000000000
161 0.000000000000000 0.000000000000000 -1.000000000000000
162 0.250000000000000 0.250000000000000 0.250000000000000
163 # Symm. op. 28
164 1.000000000000000 0.000000000000000 0.000000000000000
165 0.000000000000000 -1.000000000000000 0.000000000000000
166 0.000000000000000 0.000000000000000 1.000000000000000
167 0.250000000000000 0.250000000000000 0.250000000000000
168 # Symm. op. 29
169 -1.000000000000000 0.000000000000000 0.000000000000000
170 0.000000000000000 0.000000000000000 1.000000000000000
171 0.000000000000000 1.000000000000000 0.000000000000000
172 0.250000000000000 0.250000000000000 0.250000000000000
173 # Symm. op. 30
174 -1.000000000000000 0.000000000000000 0.000000000000000
175 0.000000000000000 0.000000000000000 -1.000000000000000
176 0.000000000000000 -1.000000000000000 0.000000000000000
177 0.250000000000000 0.250000000000000 0.250000000000000
178 # Symm. op. 31
179 0.000000000000000 0.000000000000000 -1.000000000000000
180 0.000000000000000 -1.000000000000000 0.000000000000000
181 -1.000000000000000 0.000000000000000 0.000000000000000
182 0.250000000000000 0.250000000000000 0.250000000000000
183 # Symm. op. 32
184 0.000000000000000 -1.000000000000000 0.000000000000000
185 1.000000000000000 0.000000000000000 0.000000000000000
186 0.000000000000000 0.000000000000000 1.000000000000000
187 0.250000000000000 0.250000000000000 0.250000000000000
188 # Symm. op. 33
189 0.000000000000000 0.000000000000000 -1.000000000000000
190 0.000000000000000 1.000000000000000 0.000000000000000
191 1.000000000000000 0.000000000000000 0.000000000000000
192 0.250000000000000 0.250000000000000 0.250000000000000
193 # Symm. op. 34
194 0.000000000000000 -1.000000000000000 0.000000000000000
195 0.000000000000000 0.000000000000000 -1.000000000000000
196 -1.000000000000000 0.000000000000000 0.000000000000000
197 0.250000000000000 0.250000000000000 0.250000000000000
198 # Symm. op. 35
199 0.000000000000000 0.000000000000000 -1.000000000000000
200 -1.000000000000000 0.000000000000000 0.000000000000000
201 0.000000000000000 -1.000000000000000 0.000000000000000
202 0.250000000000000 0.250000000000000 0.250000000000000
203 # Symm. op. 36
204 0.000000000000000 0.000000000000000 -1.000000000000000
205 1.000000000000000 0.000000000000000 0.000000000000000
206 0.000000000000000 1.000000000000000 0.000000000000000
207 0.250000000000000 0.250000000000000 0.250000000000000
208 # Symm. op. 37
209 0.000000000000000 -1.000000000000000 0.000000000000000
210 0.000000000000000 0.000000000000000 1.000000000000000
211 1.000000000000000 0.000000000000000 0.000000000000000
212 0.250000000000000 0.250000000000000 0.250000000000000
213 # Symm. op. 38
214 0.000000000000000 -1.000000000000000 0.000000000000000
215 -1.000000000000000 0.000000000000000 0.000000000000000
216 0.000000000000000 0.000000000000000 -1.000000000000000
217 0.250000000000000 0.250000000000000 0.250000000000000
218 # Symm. op. 39
219 0.000000000000000 1.000000000000000 0.000000000000000
220 -1.000000000000000 0.000000000000000 0.000000000000000
221 0.000000000000000 0.000000000000000 1.000000000000000
222 0.250000000000000 0.250000000000000 0.250000000000000
223 # Symm. op. 40
224 1.000000000000000 0.000000000000000 0.000000000000000
225 0.000000000000000 0.000000000000000 1.000000000000000
226 0.000000000000000 -1.000000000000000 0.000000000000000
227 0.250000000000000 0.250000000000000 0.250000000000000
228 # Symm. op. 41
229 1.000000000000000 0.000000000000000 0.000000000000000
230 0.000000000000000 0.000000000000000 -1.000000000000000
231 0.000000000000000 1.000000000000000 0.000000000000000
232 0.250000000000000 0.250000000000000 0.250000000000000
233 # Symm. op. 42
234 0.000000000000000 0.000000000000000 1.000000000000000
235 0.000000000000000 1.000000000000000 0.000000000000000
236 -1.000000000000000 0.000000000000000 0.000000000000000
237 0.250000000000000 0.250000000000000 0.250000000000000
238 # Symm. op. 43
239 0.000000000000000 1.000000000000000 0.000000000000000
240 0.000000000000000 0.000000000000000 1.000000000000000
241 -1.000000000000000 0.000000000000000 0.000000000000000
242 0.250000000000000 0.250000000000000 0.250000000000000
243 # Symm. op. 44
244 0.000000000000000 0.000000000000000 1.000000000000000
245 1.000000000000000 0.000000000000000 0.000000000000000
246 0.000000000000000 -1.000000000000000 0.000000000000000
247 0.250000000000000 0.250000000000000 0.250000000000000
248 # Symm. op. 45
249 0.000000000000000 1.000000000000000 0.000000000000000
250 0.000000000000000 0.000000000000000 -1.000000000000000
251 1.000000000000000 0.000000000000000 0.000000000000000
252 0.250000000000000 0.250000000000000 0.250000000000000
253 # Symm. op. 46
254 0.000000000000000 0.000000000000000 1.000000000000000
255 -1.000000000000000 0.000000000000000 0.000000000000000
256 0.000000000000000 1.000000000000000 0.000000000000000
257 0.250000000000000 0.250000000000000 0.250000000000000
258 # Symm. op. 47
259 0.000000000000000 1.000000000000000 0.000000000000000
260 1.000000000000000 0.000000000000000 0.000000000000000
261 0.000000000000000 0.000000000000000 -1.000000000000000
262 0.250000000000000 0.250000000000000 0.250000000000000
263 # Symm. op. 48
264 0.000000000000000 0.000000000000000 1.000000000000000
265 0.000000000000000 -1.000000000000000 0.000000000000000
266 1.000000000000000 0.000000000000000 0.000000000000000
267 0.250000000000000 0.250000000000000 0.250000000000000
268 %ENDBLOCK SYMMETRY_OPS