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Commit 02842af1 authored by Gröne, Tjark Leon Raphael's avatar Gröne, Tjark Leon Raphael
Browse files

Update 3 files

- /cif files/Au.cif
- /xyz files/Au cluster delta.xyz
- /xyz files/Au cluster gamma.xyz
parent 57f4c2f8
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# generated using pymatgen
data_Au
_symmetry_space_group_name_H-M Fm-3m
_cell_length_a 4.17128853
_cell_length_b 4.17128853
_cell_length_c 4.17128853
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 225
_chemical_formula_structural Au
_chemical_formula_sum Au4
_cell_volume 72.57895221
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-y, x, z'
4 'y, -x, -z'
5 '-x, -y, z'
6 'x, y, -z'
7 'y, -x, z'
8 '-y, x, -z'
9 'x, -y, -z'
10 '-x, y, z'
11 '-y, -x, -z'
12 'y, x, z'
13 '-x, y, -z'
14 'x, -y, z'
15 'y, x, -z'
16 '-y, -x, z'
17 'z, x, y'
18 '-z, -x, -y'
19 'z, -y, x'
20 '-z, y, -x'
21 'z, -x, -y'
22 '-z, x, y'
23 'z, y, -x'
24 '-z, -y, x'
25 '-z, x, -y'
26 'z, -x, y'
27 '-z, -y, -x'
28 'z, y, x'
29 '-z, -x, y'
30 'z, x, -y'
31 '-z, y, x'
32 'z, -y, -x'
33 'y, z, x'
34 '-y, -z, -x'
35 'x, z, -y'
36 '-x, -z, y'
37 '-y, z, -x'
38 'y, -z, x'
39 '-x, z, y'
40 'x, -z, -y'
41 '-y, -z, x'
42 'y, z, -x'
43 '-x, -z, -y'
44 'x, z, y'
45 'y, -z, -x'
46 '-y, z, x'
47 'x, -z, y'
48 '-x, z, -y'
49 'x+1/2, y+1/2, z'
50 '-x+1/2, -y+1/2, -z'
51 '-y+1/2, x+1/2, z'
52 'y+1/2, -x+1/2, -z'
53 '-x+1/2, -y+1/2, z'
54 'x+1/2, y+1/2, -z'
55 'y+1/2, -x+1/2, z'
56 '-y+1/2, x+1/2, -z'
57 'x+1/2, -y+1/2, -z'
58 '-x+1/2, y+1/2, z'
59 '-y+1/2, -x+1/2, -z'
60 'y+1/2, x+1/2, z'
61 '-x+1/2, y+1/2, -z'
62 'x+1/2, -y+1/2, z'
63 'y+1/2, x+1/2, -z'
64 '-y+1/2, -x+1/2, z'
65 'z+1/2, x+1/2, y'
66 '-z+1/2, -x+1/2, -y'
67 'z+1/2, -y+1/2, x'
68 '-z+1/2, y+1/2, -x'
69 'z+1/2, -x+1/2, -y'
70 '-z+1/2, x+1/2, y'
71 'z+1/2, y+1/2, -x'
72 '-z+1/2, -y+1/2, x'
73 '-z+1/2, x+1/2, -y'
74 'z+1/2, -x+1/2, y'
75 '-z+1/2, -y+1/2, -x'
76 'z+1/2, y+1/2, x'
77 '-z+1/2, -x+1/2, y'
78 'z+1/2, x+1/2, -y'
79 '-z+1/2, y+1/2, x'
80 'z+1/2, -y+1/2, -x'
81 'y+1/2, z+1/2, x'
82 '-y+1/2, -z+1/2, -x'
83 'x+1/2, z+1/2, -y'
84 '-x+1/2, -z+1/2, y'
85 '-y+1/2, z+1/2, -x'
86 'y+1/2, -z+1/2, x'
87 '-x+1/2, z+1/2, y'
88 'x+1/2, -z+1/2, -y'
89 '-y+1/2, -z+1/2, x'
90 'y+1/2, z+1/2, -x'
91 '-x+1/2, -z+1/2, -y'
92 'x+1/2, z+1/2, y'
93 'y+1/2, -z+1/2, -x'
94 '-y+1/2, z+1/2, x'
95 'x+1/2, -z+1/2, y'
96 '-x+1/2, z+1/2, -y'
97 'x+1/2, y, z+1/2'
98 '-x+1/2, -y, -z+1/2'
99 '-y+1/2, x, z+1/2'
100 'y+1/2, -x, -z+1/2'
101 '-x+1/2, -y, z+1/2'
102 'x+1/2, y, -z+1/2'
103 'y+1/2, -x, z+1/2'
104 '-y+1/2, x, -z+1/2'
105 'x+1/2, -y, -z+1/2'
106 '-x+1/2, y, z+1/2'
107 '-y+1/2, -x, -z+1/2'
108 'y+1/2, x, z+1/2'
109 '-x+1/2, y, -z+1/2'
110 'x+1/2, -y, z+1/2'
111 'y+1/2, x, -z+1/2'
112 '-y+1/2, -x, z+1/2'
113 'z+1/2, x, y+1/2'
114 '-z+1/2, -x, -y+1/2'
115 'z+1/2, -y, x+1/2'
116 '-z+1/2, y, -x+1/2'
117 'z+1/2, -x, -y+1/2'
118 '-z+1/2, x, y+1/2'
119 'z+1/2, y, -x+1/2'
120 '-z+1/2, -y, x+1/2'
121 '-z+1/2, x, -y+1/2'
122 'z+1/2, -x, y+1/2'
123 '-z+1/2, -y, -x+1/2'
124 'z+1/2, y, x+1/2'
125 '-z+1/2, -x, y+1/2'
126 'z+1/2, x, -y+1/2'
127 '-z+1/2, y, x+1/2'
128 'z+1/2, -y, -x+1/2'
129 'y+1/2, z, x+1/2'
130 '-y+1/2, -z, -x+1/2'
131 'x+1/2, z, -y+1/2'
132 '-x+1/2, -z, y+1/2'
133 '-y+1/2, z, -x+1/2'
134 'y+1/2, -z, x+1/2'
135 '-x+1/2, z, y+1/2'
136 'x+1/2, -z, -y+1/2'
137 '-y+1/2, -z, x+1/2'
138 'y+1/2, z, -x+1/2'
139 '-x+1/2, -z, -y+1/2'
140 'x+1/2, z, y+1/2'
141 'y+1/2, -z, -x+1/2'
142 '-y+1/2, z, x+1/2'
143 'x+1/2, -z, y+1/2'
144 '-x+1/2, z, -y+1/2'
145 'x, y+1/2, z+1/2'
146 '-x, -y+1/2, -z+1/2'
147 '-y, x+1/2, z+1/2'
148 'y, -x+1/2, -z+1/2'
149 '-x, -y+1/2, z+1/2'
150 'x, y+1/2, -z+1/2'
151 'y, -x+1/2, z+1/2'
152 '-y, x+1/2, -z+1/2'
153 'x, -y+1/2, -z+1/2'
154 '-x, y+1/2, z+1/2'
155 '-y, -x+1/2, -z+1/2'
156 'y, x+1/2, z+1/2'
157 '-x, y+1/2, -z+1/2'
158 'x, -y+1/2, z+1/2'
159 'y, x+1/2, -z+1/2'
160 '-y, -x+1/2, z+1/2'
161 'z, x+1/2, y+1/2'
162 '-z, -x+1/2, -y+1/2'
163 'z, -y+1/2, x+1/2'
164 '-z, y+1/2, -x+1/2'
165 'z, -x+1/2, -y+1/2'
166 '-z, x+1/2, y+1/2'
167 'z, y+1/2, -x+1/2'
168 '-z, -y+1/2, x+1/2'
169 '-z, x+1/2, -y+1/2'
170 'z, -x+1/2, y+1/2'
171 '-z, -y+1/2, -x+1/2'
172 'z, y+1/2, x+1/2'
173 '-z, -x+1/2, y+1/2'
174 'z, x+1/2, -y+1/2'
175 '-z, y+1/2, x+1/2'
176 'z, -y+1/2, -x+1/2'
177 'y, z+1/2, x+1/2'
178 '-y, -z+1/2, -x+1/2'
179 'x, z+1/2, -y+1/2'
180 '-x, -z+1/2, y+1/2'
181 '-y, z+1/2, -x+1/2'
182 'y, -z+1/2, x+1/2'
183 '-x, z+1/2, y+1/2'
184 'x, -z+1/2, -y+1/2'
185 '-y, -z+1/2, x+1/2'
186 'y, z+1/2, -x+1/2'
187 '-x, -z+1/2, -y+1/2'
188 'x, z+1/2, y+1/2'
189 'y, -z+1/2, -x+1/2'
190 '-y, z+1/2, x+1/2'
191 'x, -z+1/2, y+1/2'
192 '-x, z+1/2, -y+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Au Au0 4 0.00000000 0.00000000 0.00000000 1
This diff is collapsed.
114
XYZ file
Au 18.491640 15.083952 18.230972
Au 15.604592 17.688904 15.711022
Au 15.538741 15.703508 13.579374
Au 18.606642 12.995337 16.202230
Au 16.601135 12.805779 18.401045
Au 21.190456 14.195125 17.403782
Au 20.687366 14.964827 20.294035
Au 19.499487 12.395963 19.062170
Au 13.404272 17.878155 13.702862
Au 12.892164 15.093281 12.824179
Au 16.670179 14.993143 11.094183
Au 20.192144 12.003512 13.817799
Au 17.892086 10.413401 17.520300
Au 14.609690 17.123669 11.127282
Au 14.520273 11.602103 19.879543
Au 20.782143 11.328860 16.686428
Au 22.608736 13.191971 15.197595
Au 22.402058 12.711211 19.487400
Au 17.395239 11.133725 20.676233
Au 18.301695 18.403543 15.107245
Au 15.724011 15.593624 17.669264
Au 13.502186 15.616466 15.706985
Au 16.206408 18.589331 13.002957
Au 18.413385 16.492056 12.881632
Au 17.522392 21.080465 14.194330
Au 20.393501 20.558376 14.842936
Au 19.098021 19.342859 12.415193
Au 13.678593 13.421404 17.736996
Au 12.811160 13.004172 14.999921
Au 11.003436 16.807980 14.996139
Au 13.986811 20.279987 12.077633
Au 17.485062 17.793592 10.503760
Au 11.094011 14.792537 17.115618
Au 19.994595 14.413827 11.616823
Au 16.802616 20.722158 11.290393
Au 15.483398 22.615578 13.086688
Au 19.603821 22.279497 12.678846
Au 20.806421 17.274431 11.305895
Au 15.135799 18.280251 18.423662
Au 17.672691 15.698837 15.596037
Au 15.700689 13.495411 15.597187
Au 13.007984 16.207266 18.611448
Au 12.899429 18.481583 16.579958
Au 14.358384 17.300032 21.107843
Au 14.857780 20.329393 20.524128
Au 12.484929 19.010544 19.495157
Au 17.794327 13.607792 13.406817
Au 14.996797 12.889535 12.919638
Au 14.998017 10.997614 16.790205
Au 12.212651 13.897422 20.278555
Au 10.509581 17.669146 17.805061
Au 17.197092 11.099555 14.699948
Au 11.613494 19.997614 14.609248
Au 11.415769 16.684109 20.905416
Au 13.310550 15.190505 22.676908
Au 12.792166 19.206358 22.399633
Au 11.201882 20.726540 17.502890
Au 16.729368 20.052980 16.819128
Au 19.547693 17.483164 19.394032
Au 19.535194 19.472195 21.593687
Au 16.581387 22.197191 18.800100
Au 18.684958 22.284855 16.608631
Au 14.072692 20.973530 17.723106
Au 14.601211 20.378883 14.818068
Au 15.798206 22.791691 15.996401
Au 21.779268 17.491285 21.489294
Au 22.333385 20.300446 22.011604
Au 18.192440 20.285149 24.083633
Au 15.018043 23.273375 20.882624
Au 17.279860 24.677185 17.589853
Au 20.411177 18.207733 23.989084
Au 21.001459 23.398916 15.187787
Au 14.083351 23.786037 18.097414
Au 12.518636 21.888315 19.992861
Au 12.897821 22.506035 15.601907
Au 17.992870 24.064367 14.528014
Au 16.920864 16.677973 19.991787
Au 19.465130 19.518150 17.418116
Au 21.612804 19.591516 19.398438
Au 18.919722 16.584099 22.115002
Au 16.785984 18.614006 22.214609
Au 17.876738 13.997417 20.880852
Au 14.983031 14.503719 20.279213
Au 16.198862 15.611896 22.786516
Au 21.542856 21.636053 17.341022
Au 22.007748 22.486811 20.102068
Au 24.255690 18.177050 20.073008
Au 21.193214 15.207976 23.200428
Au 17.677893 17.193867 24.661221
Au 24.083885 20.391035 18.122879
Au 15.113924 20.793266 23.296291
Au 18.500269 14.077395 23.600636
Au 20.391428 12.611322 21.808929
Au 15.608333 12.792806 22.394289
Au 14.803285 17.867666 24.073997
Au 20.073336 16.811291 16.681496
Au 17.492188 19.421965 19.481253
Au 19.403954 21.679832 19.480774
Au 22.212645 18.815783 16.583200
Au 22.309113 16.732195 18.617899
Au 21.002396 17.723042 14.071795
Au 20.285181 14.800460 14.518763
Au 22.803959 16.065199 15.725124
Au 17.316391 21.527840 21.592190
Au 20.080664 22.119686 22.384666
Au 20.209074 24.192703 18.008911
Au 23.280195 20.999439 15.107318
Au 24.788847 17.613342 17.204216
Au 18.207380 24.080250 20.325180
Au 23.501087 15.205339 20.878828
Au 23.786724 18.287466 14.102636
Au 21.896811 20.184383 12.512877
Au 22.487780 15.404236 12.885970
Au 24.079330 14.695361 17.989779
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