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

comparison test-data/Si_cartesian_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 9:39 *
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_ABS
18 ang # angstrom units
19 Si 0.000000000000000 0.000000000000000 0.000000000000000
20 Si 1.357632500000000 1.357632500000000 1.357632500000000
21 %ENDBLOCK POSITIONS_ABS
22
23 # Commented out pseudopotential block for easy editing
24 #%BLOCK SPECIES_POT
25 # Si Si_00.usp
26 #%ENDBLOCK SPECIES_POT
27
28 %BLOCK SYMMETRY_OPS
29 # Symm. op. 1
30 1.000000000000000 0.000000000000000 0.000000000000000
31 0.000000000000000 1.000000000000000 0.000000000000000
32 0.000000000000000 0.000000000000000 1.000000000000000
33 0.000000000000000 0.000000000000000 0.000000000000000
34 # Symm. op. 2
35 -1.000000000000000 0.000000000000000 0.000000000000000
36 0.000000000000000 -1.000000000000000 0.000000000000000
37 0.000000000000000 0.000000000000000 1.000000000000000
38 0.000000000000000 0.000000000000000 0.000000000000000
39 # Symm. op. 3
40 -1.000000000000000 0.000000000000000 0.000000000000000
41 0.000000000000000 1.000000000000000 0.000000000000000
42 0.000000000000000 0.000000000000000 -1.000000000000000
43 0.000000000000000 0.000000000000000 0.000000000000000
44 # Symm. op. 4
45 1.000000000000000 0.000000000000000 0.000000000000000
46 0.000000000000000 -1.000000000000000 0.000000000000000
47 0.000000000000000 0.000000000000000 -1.000000000000000
48 0.000000000000000 0.000000000000000 0.000000000000000
49 # Symm. op. 5
50 0.000000000000000 0.000000000000000 -1.000000000000000
51 -1.000000000000000 0.000000000000000 0.000000000000000
52 0.000000000000000 1.000000000000000 0.000000000000000
53 0.000000000000000 0.000000000000000 0.000000000000000
54 # Symm. op. 6
55 0.000000000000000 -1.000000000000000 0.000000000000000
56 0.000000000000000 0.000000000000000 1.000000000000000
57 -1.000000000000000 0.000000000000000 0.000000000000000
58 0.000000000000000 0.000000000000000 0.000000000000000
59 # Symm. op. 7
60 0.000000000000000 0.000000000000000 -1.000000000000000
61 1.000000000000000 0.000000000000000 0.000000000000000
62 0.000000000000000 -1.000000000000000 0.000000000000000
63 0.000000000000000 0.000000000000000 0.000000000000000
64 # Symm. op. 8
65 0.000000000000000 0.000000000000000 -1.000000000000000
66 0.000000000000000 1.000000000000000 0.000000000000000
67 -1.000000000000000 0.000000000000000 0.000000000000000
68 0.000000000000000 0.000000000000000 0.000000000000000
69 # Symm. op. 9
70 0.000000000000000 -1.000000000000000 0.000000000000000
71 -1.000000000000000 0.000000000000000 0.000000000000000
72 0.000000000000000 0.000000000000000 1.000000000000000
73 0.000000000000000 0.000000000000000 0.000000000000000
74 # Symm. op. 10
75 0.000000000000000 -1.000000000000000 0.000000000000000
76 1.000000000000000 0.000000000000000 0.000000000000000
77 0.000000000000000 0.000000000000000 -1.000000000000000
78 0.000000000000000 0.000000000000000 0.000000000000000
79 # Symm. op. 11
80 -1.000000000000000 0.000000000000000 0.000000000000000
81 0.000000000000000 0.000000000000000 -1.000000000000000
82 0.000000000000000 1.000000000000000 0.000000000000000
83 0.000000000000000 0.000000000000000 0.000000000000000
84 # Symm. op. 12
85 -1.000000000000000 0.000000000000000 0.000000000000000
86 0.000000000000000 0.000000000000000 1.000000000000000
87 0.000000000000000 -1.000000000000000 0.000000000000000
88 0.000000000000000 0.000000000000000 0.000000000000000
89 # Symm. op. 13
90 0.000000000000000 0.000000000000000 -1.000000000000000
91 0.000000000000000 -1.000000000000000 0.000000000000000
92 1.000000000000000 0.000000000000000 0.000000000000000
93 0.000000000000000 0.000000000000000 0.000000000000000
94 # Symm. op. 14
95 0.000000000000000 -1.000000000000000 0.000000000000000
96 0.000000000000000 0.000000000000000 -1.000000000000000
97 1.000000000000000 0.000000000000000 0.000000000000000
98 0.000000000000000 0.000000000000000 0.000000000000000
99 # Symm. op. 15
100 0.000000000000000 1.000000000000000 0.000000000000000
101 -1.000000000000000 0.000000000000000 0.000000000000000
102 0.000000000000000 0.000000000000000 -1.000000000000000
103 0.000000000000000 0.000000000000000 0.000000000000000
104 # Symm. op. 16
105 0.000000000000000 0.000000000000000 1.000000000000000
106 0.000000000000000 -1.000000000000000 0.000000000000000
107 -1.000000000000000 0.000000000000000 0.000000000000000
108 0.000000000000000 0.000000000000000 0.000000000000000
109 # Symm. op. 17
110 0.000000000000000 1.000000000000000 0.000000000000000
111 0.000000000000000 0.000000000000000 1.000000000000000
112 1.000000000000000 0.000000000000000 0.000000000000000
113 0.000000000000000 0.000000000000000 0.000000000000000
114 # Symm. op. 18
115 0.000000000000000 0.000000000000000 1.000000000000000
116 1.000000000000000 0.000000000000000 0.000000000000000
117 0.000000000000000 1.000000000000000 0.000000000000000
118 0.000000000000000 0.000000000000000 0.000000000000000
119 # Symm. op. 19
120 0.000000000000000 0.000000000000000 1.000000000000000
121 -1.000000000000000 0.000000000000000 0.000000000000000
122 0.000000000000000 -1.000000000000000 0.000000000000000
123 0.000000000000000 0.000000000000000 0.000000000000000
124 # Symm. op. 20
125 0.000000000000000 1.000000000000000 0.000000000000000
126 0.000000000000000 0.000000000000000 -1.000000000000000
127 -1.000000000000000 0.000000000000000 0.000000000000000
128 0.000000000000000 0.000000000000000 0.000000000000000
129 # Symm. op. 21
130 0.000000000000000 1.000000000000000 0.000000000000000
131 1.000000000000000 0.000000000000000 0.000000000000000
132 0.000000000000000 0.000000000000000 1.000000000000000
133 0.000000000000000 0.000000000000000 0.000000000000000
134 # Symm. op. 22
135 1.000000000000000 0.000000000000000 0.000000000000000
136 0.000000000000000 0.000000000000000 -1.000000000000000
137 0.000000000000000 -1.000000000000000 0.000000000000000
138 0.000000000000000 0.000000000000000 0.000000000000000
139 # Symm. op. 23
140 1.000000000000000 0.000000000000000 0.000000000000000
141 0.000000000000000 0.000000000000000 1.000000000000000
142 0.000000000000000 1.000000000000000 0.000000000000000
143 0.000000000000000 0.000000000000000 0.000000000000000
144 # Symm. op. 24
145 0.000000000000000 0.000000000000000 1.000000000000000
146 0.000000000000000 1.000000000000000 0.000000000000000
147 1.000000000000000 0.000000000000000 0.000000000000000
148 0.000000000000000 0.000000000000000 0.000000000000000
149 # Symm. op. 25
150 -1.000000000000000 0.000000000000000 0.000000000000000
151 0.000000000000000 1.000000000000000 0.000000000000000
152 0.000000000000000 0.000000000000000 1.000000000000000
153 0.250000000000000 0.250000000000000 0.250000000000000
154 # Symm. op. 26
155 -1.000000000000000 0.000000000000000 0.000000000000000
156 0.000000000000000 -1.000000000000000 0.000000000000000
157 0.000000000000000 0.000000000000000 -1.000000000000000
158 0.250000000000000 0.250000000000000 0.250000000000000
159 # Symm. op. 27
160 1.000000000000000 0.000000000000000 0.000000000000000
161 0.000000000000000 1.000000000000000 0.000000000000000
162 0.000000000000000 0.000000000000000 -1.000000000000000
163 0.250000000000000 0.250000000000000 0.250000000000000
164 # Symm. op. 28
165 1.000000000000000 0.000000000000000 0.000000000000000
166 0.000000000000000 -1.000000000000000 0.000000000000000
167 0.000000000000000 0.000000000000000 1.000000000000000
168 0.250000000000000 0.250000000000000 0.250000000000000
169 # Symm. op. 29
170 -1.000000000000000 0.000000000000000 0.000000000000000
171 0.000000000000000 0.000000000000000 1.000000000000000
172 0.000000000000000 1.000000000000000 0.000000000000000
173 0.250000000000000 0.250000000000000 0.250000000000000
174 # Symm. op. 30
175 -1.000000000000000 0.000000000000000 0.000000000000000
176 0.000000000000000 0.000000000000000 -1.000000000000000
177 0.000000000000000 -1.000000000000000 0.000000000000000
178 0.250000000000000 0.250000000000000 0.250000000000000
179 # Symm. op. 31
180 0.000000000000000 0.000000000000000 -1.000000000000000
181 0.000000000000000 -1.000000000000000 0.000000000000000
182 -1.000000000000000 0.000000000000000 0.000000000000000
183 0.250000000000000 0.250000000000000 0.250000000000000
184 # Symm. op. 32
185 0.000000000000000 -1.000000000000000 0.000000000000000
186 1.000000000000000 0.000000000000000 0.000000000000000
187 0.000000000000000 0.000000000000000 1.000000000000000
188 0.250000000000000 0.250000000000000 0.250000000000000
189 # Symm. op. 33
190 0.000000000000000 0.000000000000000 -1.000000000000000
191 0.000000000000000 1.000000000000000 0.000000000000000
192 1.000000000000000 0.000000000000000 0.000000000000000
193 0.250000000000000 0.250000000000000 0.250000000000000
194 # Symm. op. 34
195 0.000000000000000 -1.000000000000000 0.000000000000000
196 0.000000000000000 0.000000000000000 -1.000000000000000
197 -1.000000000000000 0.000000000000000 0.000000000000000
198 0.250000000000000 0.250000000000000 0.250000000000000
199 # Symm. op. 35
200 0.000000000000000 0.000000000000000 -1.000000000000000
201 -1.000000000000000 0.000000000000000 0.000000000000000
202 0.000000000000000 -1.000000000000000 0.000000000000000
203 0.250000000000000 0.250000000000000 0.250000000000000
204 # Symm. op. 36
205 0.000000000000000 0.000000000000000 -1.000000000000000
206 1.000000000000000 0.000000000000000 0.000000000000000
207 0.000000000000000 1.000000000000000 0.000000000000000
208 0.250000000000000 0.250000000000000 0.250000000000000
209 # Symm. op. 37
210 0.000000000000000 -1.000000000000000 0.000000000000000
211 0.000000000000000 0.000000000000000 1.000000000000000
212 1.000000000000000 0.000000000000000 0.000000000000000
213 0.250000000000000 0.250000000000000 0.250000000000000
214 # Symm. op. 38
215 0.000000000000000 -1.000000000000000 0.000000000000000
216 -1.000000000000000 0.000000000000000 0.000000000000000
217 0.000000000000000 0.000000000000000 -1.000000000000000
218 0.250000000000000 0.250000000000000 0.250000000000000
219 # Symm. op. 39
220 0.000000000000000 1.000000000000000 0.000000000000000
221 -1.000000000000000 0.000000000000000 0.000000000000000
222 0.000000000000000 0.000000000000000 1.000000000000000
223 0.250000000000000 0.250000000000000 0.250000000000000
224 # Symm. op. 40
225 1.000000000000000 0.000000000000000 0.000000000000000
226 0.000000000000000 0.000000000000000 1.000000000000000
227 0.000000000000000 -1.000000000000000 0.000000000000000
228 0.250000000000000 0.250000000000000 0.250000000000000
229 # Symm. op. 41
230 1.000000000000000 0.000000000000000 0.000000000000000
231 0.000000000000000 0.000000000000000 -1.000000000000000
232 0.000000000000000 1.000000000000000 0.000000000000000
233 0.250000000000000 0.250000000000000 0.250000000000000
234 # Symm. op. 42
235 0.000000000000000 0.000000000000000 1.000000000000000
236 0.000000000000000 1.000000000000000 0.000000000000000
237 -1.000000000000000 0.000000000000000 0.000000000000000
238 0.250000000000000 0.250000000000000 0.250000000000000
239 # Symm. op. 43
240 0.000000000000000 1.000000000000000 0.000000000000000
241 0.000000000000000 0.000000000000000 1.000000000000000
242 -1.000000000000000 0.000000000000000 0.000000000000000
243 0.250000000000000 0.250000000000000 0.250000000000000
244 # Symm. op. 44
245 0.000000000000000 0.000000000000000 1.000000000000000
246 1.000000000000000 0.000000000000000 0.000000000000000
247 0.000000000000000 -1.000000000000000 0.000000000000000
248 0.250000000000000 0.250000000000000 0.250000000000000
249 # Symm. op. 45
250 0.000000000000000 1.000000000000000 0.000000000000000
251 0.000000000000000 0.000000000000000 -1.000000000000000
252 1.000000000000000 0.000000000000000 0.000000000000000
253 0.250000000000000 0.250000000000000 0.250000000000000
254 # Symm. op. 46
255 0.000000000000000 0.000000000000000 1.000000000000000
256 -1.000000000000000 0.000000000000000 0.000000000000000
257 0.000000000000000 1.000000000000000 0.000000000000000
258 0.250000000000000 0.250000000000000 0.250000000000000
259 # Symm. op. 47
260 0.000000000000000 1.000000000000000 0.000000000000000
261 1.000000000000000 0.000000000000000 0.000000000000000
262 0.000000000000000 0.000000000000000 -1.000000000000000
263 0.250000000000000 0.250000000000000 0.250000000000000
264 # Symm. op. 48
265 0.000000000000000 0.000000000000000 1.000000000000000
266 0.000000000000000 -1.000000000000000 0.000000000000000
267 1.000000000000000 0.000000000000000 0.000000000000000
268 0.250000000000000 0.250000000000000 0.250000000000000
269 %ENDBLOCK SYMMETRY_OPS