Because of the translational symmetry all the calculations are performed in the primitive unit cell and not in the conventional unit cell. The following information regarding the structure is given with respect to this primitive unit cell, which sometimes can take an unintuitive shape.
Symmetry (experimental):
Space group:
xx
xx
Lattice parameters (Å):
1.0000
1.0000
1.0000
Angles (°):
x
x
x
Symmetry (theoretical):
Space group:
xx
xx
Lattice parameters (Å):
4.7626
4.7626
4.7626
Angles (°):
90.0
90.0
90.0
Cell contents:
Number of atoms:
90
Number of atom types:
3
Chemical composition:
0
Atomic positions (theoretical):
:
0.3041
0.1330
0.9693
:
0.2853
0.7840
0.0230
:
0.6524
0.3307
0.0487
H:
0.9214
0.5268
0.2334
Mg:
0.3127
0.4626
0.2505
Mg:
0.5656
0.9161
0.7516
Mg:
0.0739
0.8222
0.8280
Mg:
0.5460
0.6096
0.8028
Mg:
0.0976
0.4954
0.0063
Mg:
0.2909
0.0983
0.6032
Mg:
0.4134
0.9824
0.2466
Mg:
0.8358
0.1155
0.3221
Mg:
0.6532
0.2480
0.5989
Mg:
0.0631
0.3252
0.4314
Mg:
0.8198
0.6390
0.5498
Mg:
0.6070
0.7675
0.2145
Mg:
0.8484
0.9053
0.0690
Mg:
0.2024
0.7172
0.3919
Mg:
0.1053
0.3760
0.2099
Mg:
0.3922
0.1649
0.4224
Mg:
0.7694
0.3452
0.2980
Mg:
0.8894
0.4559
0.0065
Mg:
0.1177
0.6405
0.1663
Mg:
0.0910
0.8787
0.0442
Mg:
0.6037
0.9696
0.1916
Mg:
0.0818
0.1266
0.9245
Mg:
0.3706
0.7493
0.2551
Mg:
0.8316
0.2457
0.7108
Mg:
0.0752
0.0005
0.6561
Mg:
0.0340
0.0647
0.3970
Mg:
0.6230
0.6590
0.4306
Mg:
0.0083
0.7465
0.6198
Mg:
0.5205
0.1356
0.7154
Mg:
0.6054
0.7505
0.6699
Mg:
0.3235
0.8929
0.8363
Mg:
0.7365
0.0394
0.4913
Mg:
0.3435
0.8334
0.5697
Mg:
0.1765
0.3296
0.6449
Mg:
0.8545
0.1073
0.1186
Mg:
0.2467
0.5424
0.4766
Mg:
0.5631
0.4028
0.4626
Mg:
0.9542
0.5218
0.4555
Mg:
0.6347
0.5224
0.1563
Mg:
0.8840
0.7439
0.2874
Mg:
0.2061
0.6210
0.8445
Mg:
0.2531
0.0921
0.1406
Mg:
0.5387
0.0417
0.9361
Mg:
0.2346
0.3348
0.9370
Mg:
0.8206
0.5238
0.7276
Mg:
0.4541
0.3064
0.1280
Mg:
0.8301
0.9409
0.8622
Mg:
0.4423
0.6428
0.9882
Mg:
0.7465
0.6837
0.0407
Mg:
0.4928
0.4085
0.8773
Mg:
0.1191
0.2654
0.1977
Mg:
0.4568
0.1867
0.4904
Mg:
0.6502
0.4645
0.2489
Mg:
0.8727
0.4798
0.8799
Mg:
0.0447
0.7290
0.1804
Mg:
0.8346
0.5666
0.0164
Mg:
0.5860
0.0180
0.0443
Mg:
0.0713
0.0354
0.7615
Mg:
0.4515
0.7845
0.5997
Mg:
0.0259
0.8825
0.6168
Mg:
0.0680
0.9815
0.9788
Mg:
0.8700
0.8337
0.3462
Mg:
0.1535
0.5505
0.7643
Mg:
0.0747
0.6487
0.5900
Mg:
0.3121
0.4228
0.8938
Mg:
0.6195
0.0008
0.4151
Mg:
0.4421
0.3460
0.0278
Mg:
0.5561
0.6041
0.3652
Mg:
0.0800
0.9564
0.3743
Mg:
0.9331
0.2267
0.6807
Mg:
0.6699
0.7126
0.9764
Mg:
0.1468
0.5107
0.5045
Mg:
0.4738
0.3601
0.4691
Mg:
0.8191
0.3719
0.7329
Mg:
0.5071
0.3051
0.8407
Mg:
0.9639
0.1420
0.0880
Mg:
0.9149
0.5301
0.6833
Mg:
0.1537
0.0667
0.1639
Mg:
0.5637
0.7319
0.5100
Mg:
0.1213
0.2460
0.7367
Mg:
0.0740
0.2469
0.9404
Mg:
0.8160
0.3936
0.4024
Mg:
0.8867
0.0390
0.8454
Mg:
0.3544
0.8868
0.7038
Mg:
0.4712
0.5696
0.0679
Mg:
0.4799
0.0888
0.8390
Atom type
X
Y
Z
We have listed here the reduced coordinates of all the atoms in the primitive unit cell.
It is enough to know only the position of the atoms from the assymetrical unit cell and then use the symmetry to build the whole crystal structure.
Visualization of the crystal structure:
You can define the size of the supercell to be displayed in the jmol panel as integer translations along the three crystallographic axis.
Please note that the structure is represented using the primitive cell, and not the conventional one.
Powder Raman
Powder Raman spectrum
The intensity of the Raman peaks is computed within the density-functional perturbation theory. The intensity depends on the temperature (for now fixed at 300K), frequency of the input laser (for now fixed at 21834 cm-1, frequency of the phonon mode and the Raman tensor. The Raman tensor represents the derivative of the dielectric tensor during the atomic displacement that corresponds to the phonon vibration. The Raman tensor is related to the polarizability of a specific phonon mode.
Choose the polarization of the lasers.
I ∥
I ⊥
I Total
Horizontal:
Xmin:
Xmax:
Vertical:
Ymin:
Ymax:
Data about the phonon modes
Frequency of the transverse (TO) and longitudinal (LO) phonon modes in the zone-center. The longitudinal modes are computed along the three cartesian directions. You can visualize the atomic displacement pattern corresponding to each phonon by clicking on the appropriate cell in the table below.
1
-1539
0
0
0
2
-1440
0
0
0
3
-1285
0
0
0
4
-1077
0
0
0
5
-970
0
0
0
6
-786
0
0
0
7
-774
0
0
0
8
-681
0
0
0
9
-632
0
0
0
10
-620
0
0
0
11
-565
0
0
0
12
-480
0
0
0
13
-458
0
0
0
14
-362
0
0
0
15
-334
0
0
0
16
-315
0
0
0
17
-288
0
0
0
18
-277
0
0
0
19
-272
0
0
0
20
-260
0
0
0
21
-242
0
0
0
22
-221
0
0
0
23
-213
0
0
0
24
-200
0
0
0
25
-185
0
0
0
26
-178
0
0
0
27
-168
0
0
0
28
-160
0
0
0
29
-157
0
0
0
30
-149
0
0
0
31
-138
0
0
0
32
-133
0
0
0
33
-123
0
0
0
34
-120
0
0
0
35
-109
0
0
0
36
-104
0
0
0
37
-92
0
0
0
38
-82
0
0
0
39
-78
0
0
0
40
-61
0
0
0
41
-55
0
0
0
42
-45
0
0
0
43
-39
0
0
0
44
-3
0
0
0
45
-1
0
0
0
46
0
0
0
0
47
27
0
0
0
48
32
0
0
0
49
54
0
0
0
50
65
0
0
0
51
78
0
0
0
52
81
0
0
0
53
89
0
0
0
54
99
0
0
0
55
103
0
0
0
56
112
0
0
0
57
112
0
0
0
58
115
0
0
0
59
123
0
0
0
60
128
0
0
0
61
134
0
0
0
62
136
0
0
0
63
138
0
0
0
64
145
0
0
0
65
153
0
0
0
66
153
0
0
0
67
156
0
0
0
68
164
0
0
0
69
165
0
0
0
70
171
0
0
0
71
172
0
0
0
72
178
0
0
0
73
183
0
0
0
74
184
0
0
0
75
190
0
0
0
76
191
0
0
0
77
196
0
0
0
78
198
0
0
0
79
204
0
0
0
80
205
0
0
0
81
209
0
0
0
82
211
0
0
0
83
218
0
0
0
84
219
0
0
0
85
224
0
0
0
86
224
0
0
0
87
233
0
0
0
88
234
0
0
0
89
235
0
0
0
90
240
0
0
0
91
244
0
0
0
92
248
0
0
0
93
249
0
0
0
94
252
0
0
0
95
255
0
0
0
96
257
0
0
0
97
265
0
0
0
98
268
0
0
0
99
271
0
0
0
100
273
0
0
0
101
278
0
0
0
102
281
0
0
0
103
284
0
0
0
104
287
0
0
0
105
293
0
0
0
106
298
0
0
0
107
299
0
0
0
108
307
0
0
0
109
311
0
0
0
110
312
0
0
0
111
315
0
0
0
112
322
0
0
0
113
323
0
0
0
114
327
0
0
0
115
337
0
0
0
116
339
0
0
0
117
342
0
0
0
118
348
0
0
0
119
349
0
0
0
120
354
0
0
0
121
357
0
0
0
122
361
0
0
0
123
367
0
0
0
124
372
0
0
0
125
376
0
0
0
126
379
0
0
0
127
386
0
0
0
128
393
0
0
0
129
396
0
0
0
130
398
0
0
0
131
400
0
0
0
132
407
0
0
0
133
411
0
0
0
134
416
0
0
0
135
425
0
0
0
136
427
0
0
0
137
433
0
0
0
138
434
0
0
0
139
442
0
0
0
140
445
0
0
0
141
447
0
0
0
142
457
0
0
0
143
463
0
0
0
144
468
0
0
0
145
472
0
0
0
146
475
0
0
0
147
482
0
0
0
148
485
0
0
0
149
489
0
0
0
150
500
0
0
0
151
506
0
0
0
152
520
0
0
0
153
526
0
0
0
154
533
0
0
0
155
537
0
0
0
156
543
0
0
0
157
550
0
0
0
158
559
0
0
0
159
560
0
0
0
160
565
0
0
0
161
570
0
0
0
162
582
0
0
0
163
585
0
0
0
164
596
0
0
0
165
605
0
0
0
166
613
0
0
0
167
615
0
0
0
168
624
0
0
0
169
632
0
0
0
170
640
0
0
0
171
644
0
0
0
172
647
0
0
0
173
652
0
0
0
174
673
0
0
0
175
677
0
0
0
176
693
0
0
0
177
701
0
0
0
178
707
0
0
0
179
719
0
0
0
180
723
0
0
0
181
732
0
0
0
182
743
0
0
0
183
744
0
0
0
184
757
0
0
0
185
764
0
0
0
186
766
0
0
0
187
781
0
0
0
188
788
0
0
0
189
811
0
0
0
190
836
0
0
0
191
846
0
0
0
192
861
0
0
0
193
916
0
0
0
194
932
0
0
0
195
937
0
0
0
196
951
0
0
0
197
955
0
0
0
198
961
0
0
0
199
976
0
0
0
200
990
0
0
0
201
1002
0
0
0
202
1012
0
0
0
203
1030
0
0
0
204
1037
0
0
0
205
1053
0
0
0
206
1055
0
0
0
207
1067
0
0
0
208
1073
0
0
0
209
1084
0
0
0
210
1096
0
0
0
211
1100
0
0
0
212
1109
0
0
0
213
1111
0
0
0
214
1126
0
0
0
215
1130
0
0
0
216
1136
0
0
0
217
1147
0
0
0
218
1164
0
0
0
219
1184
0
0
0
220
1187
0
0
0
221
1204
0
0
0
222
1214
0
0
0
223
1231
0
0
0
224
1241
0
0
0
225
1245
0
0
0
226
1256
0
0
0
227
1279
0
0
0
228
1285
0
0
0
229
1293
0
0
0
230
1349
0
0
0
231
1359
0
0
0
232
1379
0
0
0
233
1392
0
0
0
234
1414
0
0
0
235
1500
0
0
0
236
1513
0
0
0
237
1583
0
0
0
238
1599
0
0
0
239
1652
0
0
0
240
1701
0
0
0
241
1712
0
0
0
242
1842
0
0
0
243
1936
0
0
0
244
1965
0
0
0
245
1976
0
0
0
246
1997
0
0
0
247
2017
0
0
0
248
2230
0
0
0
249
2277
0
0
0
250
2293
0
0
0
251
2517
0
0
0
252
2542
0
0
0
253
2546
0
0
0
254
2713
0
0
0
255
2992
0
0
0
256
3090
0
0
0
257
3138
0
0
0
258
3185
0
0
0
259
3264
0
0
0
260
3271
0
0
0
261
3481
0
0
0
262
3516
0
0
0
263
3579
0
0
0
264
3625
0
0
0
265
3711
0
0
0
266
4005
0
0
0
267
4048
0
0
0
268
4140
0
0
0
269
4858
0
0
0
270
5321
0
0
0
No.
Char.
ω TO
ω LOx
ω LOy
ω LOz
I ∥
I ⊥
I Total
You can define the size of the supercell for the visualization of the vibration.