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

comparison test-data/Si.cif @ 0:53df1118d404 draft

Find changesets by keywords (author, files, the commit message), revision number or hash, or revset expression.
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/cif2cell commit d130cf2c46d933fa9d0214ddbd5ddf860f322dc4
author muon-spectroscopy-computational-project
date Thu, 25 Aug 2022 16:15:39 +0000
parents
children
comparison
equal deleted inserted replaced
-1:000000000000 0:53df1118d404
1 #(C) 2010 by Fachinformationszentrum Karlsruhe. All rights reserved.
2 data_51688-ICSD
3 _database_code_ICSD 51688
4 _audit_creation_date 2003-10-01
5 _audit_update_record 2006-10-01
6 _chemical_name_systematic Silicon
7 _chemical_formula_structural Si
8 _chemical_formula_sum Si1
9 _chemical_name_structure_type C(cF8)
10 _exptl_crystal_density_diffrn 2.33
11 _cell_measurement_temperature 293.
12 #Default value included by FIZ Karlsruhe
13 _cell_measurement_pressure 101.325
14 #Default value included by FIZ Karlsruhe
15 _publ_section_title
16
17 ;
18 E9: The new high-resolution neutron powder diffractometer at the Berlin
19 neutron scattering center
20 ;
21 loop_
22 _citation_id
23 _citation_journal_full
24 _citation_year
25 _citation_journal_volume
26 _citation_page_first
27 _citation_page_last
28 _citation_journal_id_ASTM
29 primary 'Materials Science Forum' 2001 378 288 293 MSFOEP
30 loop_
31 _publ_author_name
32 'Toebbens, D.M.'
33 'Stuesser, N.'
34 'Knorr, K.'
35 'Mayer, H.M.'
36 'Lampert, G.'
37 _cell_length_a 5.43053(7)
38 _cell_length_b 5.43053(7)
39 _cell_length_c 5.43053(7)
40 _cell_angle_alpha 90
41 _cell_angle_beta 90
42 _cell_angle_gamma 90
43 _cell_volume 160.15
44 _cell_formula_units_Z 8
45 _symmetry_space_group_name_H-M 'F d -3 m S'
46 _symmetry_Int_Tables_number 227
47 loop_
48 _symmetry_equiv_pos_site_id
49 _symmetry_equiv_pos_as_xyz
50 1 'z+1/4, y+1/4, -x+1/4'
51 2 'y+1/4, x+1/4, -z+1/4'
52 3 'x+1/4, z+1/4, -y+1/4'
53 4 'z+1/4, x+1/4, -y+1/4'
54 5 'y+1/4, z+1/4, -x+1/4'
55 6 'x+1/4, y+1/4, -z+1/4'
56 7 'z+1/4, -y+1/4, x+1/4'
57 8 'y+1/4, -x+1/4, z+1/4'
58 9 'x+1/4, -z+1/4, y+1/4'
59 10 'z+1/4, -x+1/4, y+1/4'
60 11 'y+1/4, -z+1/4, x+1/4'
61 12 'x+1/4, -y+1/4, z+1/4'
62 13 '-z+1/4, y+1/4, x+1/4'
63 14 '-y+1/4, x+1/4, z+1/4'
64 15 '-x+1/4, z+1/4, y+1/4'
65 16 '-z+1/4, x+1/4, y+1/4'
66 17 '-y+1/4, z+1/4, x+1/4'
67 18 '-x+1/4, y+1/4, z+1/4'
68 19 '-z+1/4, -y+1/4, -x+1/4'
69 20 '-y+1/4, -x+1/4, -z+1/4'
70 21 '-x+1/4, -z+1/4, -y+1/4'
71 22 '-z+1/4, -x+1/4, -y+1/4'
72 23 '-y+1/4, -z+1/4, -x+1/4'
73 24 '-x+1/4, -y+1/4, -z+1/4'
74 25 '-z, -y, x'
75 26 '-y, -x, z'
76 27 '-x, -z, y'
77 28 '-z, -x, y'
78 29 '-y, -z, x'
79 30 '-x, -y, z'
80 31 '-z, y, -x'
81 32 '-y, x, -z'
82 33 '-x, z, -y'
83 34 '-z, x, -y'
84 35 '-y, z, -x'
85 36 '-x, y, -z'
86 37 'z, -y, -x'
87 38 'y, -x, -z'
88 39 'x, -z, -y'
89 40 'z, -x, -y'
90 41 'y, -z, -x'
91 42 'x, -y, -z'
92 43 'z, y, x'
93 44 'y, x, z'
94 45 'x, z, y'
95 46 'z, x, y'
96 47 'y, z, x'
97 48 'x, y, z'
98 49 'z+1/4, y+3/4, -x+3/4'
99 50 'y+1/4, x+3/4, -z+3/4'
100 51 'x+1/4, z+3/4, -y+3/4'
101 52 'z+1/4, x+3/4, -y+3/4'
102 53 'y+1/4, z+3/4, -x+3/4'
103 54 'x+1/4, y+3/4, -z+3/4'
104 55 'z+1/4, -y+3/4, x+3/4'
105 56 'y+1/4, -x+3/4, z+3/4'
106 57 'x+1/4, -z+3/4, y+3/4'
107 58 'z+1/4, -x+3/4, y+3/4'
108 59 'y+1/4, -z+3/4, x+3/4'
109 60 'x+1/4, -y+3/4, z+3/4'
110 61 '-z+1/4, y+3/4, x+3/4'
111 62 '-y+1/4, x+3/4, z+3/4'
112 63 '-x+1/4, z+3/4, y+3/4'
113 64 '-z+1/4, x+3/4, y+3/4'
114 65 '-y+1/4, z+3/4, x+3/4'
115 66 '-x+1/4, y+3/4, z+3/4'
116 67 '-z+1/4, -y+3/4, -x+3/4'
117 68 '-y+1/4, -x+3/4, -z+3/4'
118 69 '-x+1/4, -z+3/4, -y+3/4'
119 70 '-z+1/4, -x+3/4, -y+3/4'
120 71 '-y+1/4, -z+3/4, -x+3/4'
121 72 '-x+1/4, -y+3/4, -z+3/4'
122 73 '-z, -y+1/2, x+1/2'
123 74 '-y, -x+1/2, z+1/2'
124 75 '-x, -z+1/2, y+1/2'
125 76 '-z, -x+1/2, y+1/2'
126 77 '-y, -z+1/2, x+1/2'
127 78 '-x, -y+1/2, z+1/2'
128 79 '-z, y+1/2, -x+1/2'
129 80 '-y, x+1/2, -z+1/2'
130 81 '-x, z+1/2, -y+1/2'
131 82 '-z, x+1/2, -y+1/2'
132 83 '-y, z+1/2, -x+1/2'
133 84 '-x, y+1/2, -z+1/2'
134 85 'z, -y+1/2, -x+1/2'
135 86 'y, -x+1/2, -z+1/2'
136 87 'x, -z+1/2, -y+1/2'
137 88 'z, -x+1/2, -y+1/2'
138 89 'y, -z+1/2, -x+1/2'
139 90 'x, -y+1/2, -z+1/2'
140 91 'z, y+1/2, x+1/2'
141 92 'y, x+1/2, z+1/2'
142 93 'x, z+1/2, y+1/2'
143 94 'z, x+1/2, y+1/2'
144 95 'y, z+1/2, x+1/2'
145 96 'x, y+1/2, z+1/2'
146 97 'z+3/4, y+1/4, -x+3/4'
147 98 'y+3/4, x+1/4, -z+3/4'
148 99 'x+3/4, z+1/4, -y+3/4'
149 100 'z+3/4, x+1/4, -y+3/4'
150 101 'y+3/4, z+1/4, -x+3/4'
151 102 'x+3/4, y+1/4, -z+3/4'
152 103 'z+3/4, -y+1/4, x+3/4'
153 104 'y+3/4, -x+1/4, z+3/4'
154 105 'x+3/4, -z+1/4, y+3/4'
155 106 'z+3/4, -x+1/4, y+3/4'
156 107 'y+3/4, -z+1/4, x+3/4'
157 108 'x+3/4, -y+1/4, z+3/4'
158 109 '-z+3/4, y+1/4, x+3/4'
159 110 '-y+3/4, x+1/4, z+3/4'
160 111 '-x+3/4, z+1/4, y+3/4'
161 112 '-z+3/4, x+1/4, y+3/4'
162 113 '-y+3/4, z+1/4, x+3/4'
163 114 '-x+3/4, y+1/4, z+3/4'
164 115 '-z+3/4, -y+1/4, -x+3/4'
165 116 '-y+3/4, -x+1/4, -z+3/4'
166 117 '-x+3/4, -z+1/4, -y+3/4'
167 118 '-z+3/4, -x+1/4, -y+3/4'
168 119 '-y+3/4, -z+1/4, -x+3/4'
169 120 '-x+3/4, -y+1/4, -z+3/4'
170 121 '-z+1/2, -y, x+1/2'
171 122 '-y+1/2, -x, z+1/2'
172 123 '-x+1/2, -z, y+1/2'
173 124 '-z+1/2, -x, y+1/2'
174 125 '-y+1/2, -z, x+1/2'
175 126 '-x+1/2, -y, z+1/2'
176 127 '-z+1/2, y, -x+1/2'
177 128 '-y+1/2, x, -z+1/2'
178 129 '-x+1/2, z, -y+1/2'
179 130 '-z+1/2, x, -y+1/2'
180 131 '-y+1/2, z, -x+1/2'
181 132 '-x+1/2, y, -z+1/2'
182 133 'z+1/2, -y, -x+1/2'
183 134 'y+1/2, -x, -z+1/2'
184 135 'x+1/2, -z, -y+1/2'
185 136 'z+1/2, -x, -y+1/2'
186 137 'y+1/2, -z, -x+1/2'
187 138 'x+1/2, -y, -z+1/2'
188 139 'z+1/2, y, x+1/2'
189 140 'y+1/2, x, z+1/2'
190 141 'x+1/2, z, y+1/2'
191 142 'z+1/2, x, y+1/2'
192 143 'y+1/2, z, x+1/2'
193 144 'x+1/2, y, z+1/2'
194 145 'z+3/4, y+3/4, -x+1/4'
195 146 'y+3/4, x+3/4, -z+1/4'
196 147 'x+3/4, z+3/4, -y+1/4'
197 148 'z+3/4, x+3/4, -y+1/4'
198 149 'y+3/4, z+3/4, -x+1/4'
199 150 'x+3/4, y+3/4, -z+1/4'
200 151 'z+3/4, -y+3/4, x+1/4'
201 152 'y+3/4, -x+3/4, z+1/4'
202 153 'x+3/4, -z+3/4, y+1/4'
203 154 'z+3/4, -x+3/4, y+1/4'
204 155 'y+3/4, -z+3/4, x+1/4'
205 156 'x+3/4, -y+3/4, z+1/4'
206 157 '-z+3/4, y+3/4, x+1/4'
207 158 '-y+3/4, x+3/4, z+1/4'
208 159 '-x+3/4, z+3/4, y+1/4'
209 160 '-z+3/4, x+3/4, y+1/4'
210 161 '-y+3/4, z+3/4, x+1/4'
211 162 '-x+3/4, y+3/4, z+1/4'
212 163 '-z+3/4, -y+3/4, -x+1/4'
213 164 '-y+3/4, -x+3/4, -z+1/4'
214 165 '-x+3/4, -z+3/4, -y+1/4'
215 166 '-z+3/4, -x+3/4, -y+1/4'
216 167 '-y+3/4, -z+3/4, -x+1/4'
217 168 '-x+3/4, -y+3/4, -z+1/4'
218 169 '-z+1/2, -y+1/2, x'
219 170 '-y+1/2, -x+1/2, z'
220 171 '-x+1/2, -z+1/2, y'
221 172 '-z+1/2, -x+1/2, y'
222 173 '-y+1/2, -z+1/2, x'
223 174 '-x+1/2, -y+1/2, z'
224 175 '-z+1/2, y+1/2, -x'
225 176 '-y+1/2, x+1/2, -z'
226 177 '-x+1/2, z+1/2, -y'
227 178 '-z+1/2, x+1/2, -y'
228 179 '-y+1/2, z+1/2, -x'
229 180 '-x+1/2, y+1/2, -z'
230 181 'z+1/2, -y+1/2, -x'
231 182 'y+1/2, -x+1/2, -z'
232 183 'x+1/2, -z+1/2, -y'
233 184 'z+1/2, -x+1/2, -y'
234 185 'y+1/2, -z+1/2, -x'
235 186 'x+1/2, -y+1/2, -z'
236 187 'z+1/2, y+1/2, x'
237 188 'y+1/2, x+1/2, z'
238 189 'x+1/2, z+1/2, y'
239 190 'z+1/2, x+1/2, y'
240 191 'y+1/2, z+1/2, x'
241 192 'x+1/2, y+1/2, z'
242 loop_
243 _atom_type_symbol
244 _atom_type_oxidation_number
245 Si0+ 0
246 loop_
247 _atom_site_label
248 _atom_site_type_symbol
249 _atom_site_symmetry_multiplicity
250 _atom_site_Wyckoff_symbol
251 _atom_site_fract_x
252 _atom_site_fract_y
253 _atom_site_fract_z
254 _atom_site_B_iso_or_equiv
255 _atom_site_occupancy
256 _atom_site_attached_hydrogens
257 Si1 Si0+ 8 a 0. 0. 0. 0.54(1) 1. 0
258 #End of data_51688-ICSD