-    SZAIBELYITE     -    MgBO2OH

The crystal structure is fully relaxed (both unit cell parameters and atomic positions under symmetry constraints) starting from an experimental structure similar to the one reported in AMCSD 

Crystal Structure 


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:  14  P2_1/a 
Lattice parameters (Å):  12.5860  10.4150  3.1340 
Angles (°):  90  95.92  90 

Symmetry (theoretical): 

Space group:  14  P2_1/a 
Lattice parameters (Å):  12.4178  10.2043  3.0476 
Angles (°):  90  96.19  90 

Cell contents: 

Number of atoms:  48 
Number of atom types: 
Chemical composition: 

Atomic positions (theoretical):

Mg:  0.5038  0.1359  0.2412 
Mg:  0.4116  0.4204  0.7053 
B:  0.1385  0.1689  0.7680 
B:  0.3066  0.0471  0.6258 
O:  0.0756  0.0624  0.7807 
O:  0.1021  0.2945  0.7830 
O:  0.2492  0.1554  0.7386 
O:  0.2474  0.4492  0.6118 
O:  0.4153  0.0431  0.7189 
O:  0.4082  0.2930  0.2027 
H:  0.1914  0.3789  0.7008 
H:  0.3375  0.2529  0.1107 
Mg:  0.9962  0.6359  0.7588 
Mg:  0.0884  0.9204  0.2947 
B:  0.3615  0.6689  0.2320 
B:  0.1934  0.5471  0.3742 
O:  0.4244  0.5624  0.2193 
O:  0.3979  0.7945  0.2170 
O:  0.2508  0.6554  0.2614 
O:  0.2526  0.9492  0.3882 
O:  0.0847  0.5431  0.2811 
O:  0.0918  0.7930  0.7973 
H:  0.3086  0.8789  0.2992 
H:  0.1625  0.7529  0.8893 
Mg:  0.4962  0.8641  0.7588 
Mg:  0.5884  0.5796  0.2947 
B:  0.8615  0.8311  0.2320 
B:  0.6934  0.9529  0.3742 
O:  0.9244  0.9376  0.2193 
O:  0.8979  0.7055  0.2170 
O:  0.7508  0.8446  0.2614 
O:  0.7526  0.5508  0.3882 
O:  0.5847  0.9569  0.2811 
O:  0.5918  0.7070  0.7973 
H:  0.8086  0.6211  0.2992 
H:  0.6625  0.7471  0.8893 
Mg:  0.0038  0.3641  0.2412 
Mg:  0.9116  0.0796  0.7053 
B:  0.6385  0.3311  0.7680 
B:  0.8066  0.4529  0.6258 
O:  0.5756  0.4376  0.7807 
O:  0.6021  0.2055  0.7830 
O:  0.7492  0.3446  0.7386 
O:  0.7474  0.0508  0.6118 
O:  0.9153  0.4569  0.7189 
O:  0.9082  0.2070  0.2027 
H:  0.6914  0.1211  0.7008 
H:  0.8375  0.2471  0.1107 
Atom type 

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: 

Size:

Nx:  Ny:  Nz: 
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
Ac
0
0
0
0
2
Ac
0
0
0
0
3
Ac
0
0
0
0
4
Au
76
76
76
76
5
Au
97
97
97
97
6
Bg
116
116
116
116
1.863e+38
0.3
2.161e+38
0.3
4.024e+38
0.6
7
Ag
123
123
123
123
1.088e+39
1.7
5.128e+38
0.8
1.600e+39
2.5
8
Bu
125
125
125
126
9
Bu
135
135
135
137
10
Au
141
141
143
141
11
Ag
148
148
148
148
1.591e+39
2.4
2.961e+38
0.5
1.887e+39
2.9
12
Bg
159
159
159
159
1.042e+38
0.2
1.322e+38
0.2
2.363e+38
0.4
13
Bu
163
165
163
168
14
Ag
169
169
169
169
7.304e+38
1.1
1.608e+38
0.2
8.912e+38
1.4
15
Bg
170
170
170
170
1.422e+37
0.0
1.699e+37
0.0
3.121e+37
0.0
16
Au
172
172
172
172
17
Ag
186
186
186
186
7.327e+38
1.1
9.889e+37
0.2
8.316e+38
1.3
18
Bg
188
188
188
188
7.532e+38
1.2
9.132e+38
1.4
1.666e+39
2.6
19
Ag
202
202
202
202
5.699e+38
0.9
1.720e+37
0.0
5.871e+38
0.9
20
Bu
215
215
215
215
21
Au
216
216
217
216
22
Bg
224
224
224
224
3.398e+37
0.1
5.636e+37
0.1
9.034e+37
0.1
23
Ag
226
226
226
226
1.129e+39
1.7
1.121e+39
1.7
2.251e+39
3.5
24
Au
235
235
235
235
25
Bu
235
235
235
236
26
Au
237
237
238
237
27
Bu
238
238
238
238
28
Bg
238
238
239
244
1.337e+38
0.2
1.761e+38
0.3
3.098e+38
0.5
29
Ag
244
244
244
244
5.066e+38
0.8
1.853e+38
0.3
6.919e+38
1.1
30
Au
250
250
250
250
31
Bu
251
252
251
252
32
Au
261
261
262
261
33
Bg
262
262
262
262
1.596e+38
0.2
1.525e+38
0.2
3.121e+38
0.5
34
Ag
262
262
262
262
4.227e+38
0.7
3.122e+38
0.5
7.349e+38
1.1
35
Bg
266
266
266
266
3.005e+38
0.5
4.654e+38
0.7
7.659e+38
1.2
36
Bu
270
271
270
271
37
Ag
271
271
271
273
4.858e+38
0.7
3.727e+38
0.6
8.584e+38
1.3
38
Bg
279
279
279
279
3.446e+37
0.1
4.443e+37
0.1
7.889e+37
0.1
39
Au
279
279
281
279
40
Ag
281
281
288
281
4.021e+38
0.6
3.074e+38
0.5
7.095e+38
1.1
41
Bg
295
295
295
295
1.113e+38
0.2
1.380e+38
0.2
2.492e+38
0.4
42
Bg
311
311
311
311
2.151e+36
0.0
2.957e+36
0.0
5.108e+36
0.0
43
Bu
311
311
311
311
44
Ag
311
312
311
317
1.500e+39
2.3
3.867e+37
0.1
1.539e+39
2.4
45
Bg
317
317
317
318
1.634e+38
0.3
2.735e+38
0.4
4.369e+38
0.7
46
Au
319
319
319
319
47
Bu
327
328
327
328
48
Ag
328
328
328
334
3.762e+38
0.6
2.354e+38
0.4
6.116e+38
0.9
49
Bg
334
334
334
337
3.118e+37
0.0
5.216e+37
0.1
8.334e+37
0.1
50
Ag
337
337
337
340
3.915e+39
6.0
8.846e+37
0.1
4.003e+39
6.2
51
Bu
349
357
349
354
52
Ag
359
359
359
359
1.404e+39
2.2
7.557e+38
1.2
2.160e+39
3.3
53
Au
369
369
370
369
54
Bu
370
382
373
371
55
Bg
382
388
382
382
4.169e+37
0.1
7.026e+37
0.1
1.120e+38
0.2
56
Au
402
402
405
402
57
Au
406
406
409
406
58
Bu
413
418
413
414
59
Bg
418
419
418
418
1.154e+37
0.0
1.587e+37
0.0
2.741e+37
0.0
60
Ag
419
426
419
419
1.820e+38
0.3
1.199e+38
0.2
3.019e+38
0.5
61
Au
426
426
427
426
62
Bu
427
428
427
431
63
Bg
431
431
431
432
6.882e+38
1.1
8.453e+38
1.3
1.534e+39
2.4
64
Ag
432
432
432
441
1.017e+38
0.2
1.392e+38
0.2
2.409e+38
0.4
65
Au
441
441
448
446
66
Bu
448
454
454
453
67
Ag
454
464
464
454
2.513e+38
0.4
3.633e+36
0.0
2.550e+38
0.4
68
Bg
464
479
488
464
2.000e+37
0.0
2.961e+37
0.0
4.961e+37
0.1
69
Bg
496
496
496
496
1.175e+39
1.8
1.948e+39
3.0
3.122e+39
4.8
70
Bu
497
499
497
497
71
Ag
499
500
499
499
3.295e+38
0.5
1.696e+38
0.3
4.991e+38
0.8
72
Au
504
504
505
504
73
Bu
505
518
508
506
74
Bg
518
519
518
518
3.743e+38
0.6
3.980e+38
0.6
7.723e+38
1.2
75
Ag
519
525
519
519
2.391e+38
0.4
1.724e+38
0.3
4.115e+38
0.6
76
Au
525
526
532
525
77
Ag
537
537
537
537
4.519e+38
0.7
5.077e+38
0.8
9.596e+38
1.5
78
Bg
544
544
544
544
1.250e+39
1.9
1.614e+39
2.5
2.865e+39
4.4
79
Bu
551
563
551
553
80
Au
567
567
586
567
81
Bg
603
603
603
603
9.436e+38
1.5
1.018e+39
1.6
1.962e+39
3.0
82
Bu
613
618
613
618
83
Ag
618
618
618
619
2.850e+39
4.4
3.067e+39
4.7
5.917e+39
9.1
84
Au
619
619
619
639
85
Bg
639
639
639
640
3.379e+38
0.5
4.302e+38
0.7
7.680e+38
1.2
86
Bu
643
643
643
645
87
Au
655
655
661
655
88
Ag
661
661
663
661
6.346e+38
1.0
2.590e+38
0.4
8.936e+38
1.4
89
Bg
672
672
672
672
2.896e+38
0.4
3.294e+38
0.5
6.190e+38
1.0
90
Ag
673
673
673
673
8.083e+38
1.2
6.298e+38
1.0
1.438e+39
2.2
91
Au
673
673
673
673
92
Bu
680
682
680
686
93
Ag
686
686
686
686
1.931e+39
3.0
2.207e+39
3.4
4.138e+39
6.4
94
Bg
690
690
690
690
3.601e+38
0.6
4.058e+38
0.6
7.659e+38
1.2
95
Au
692
693
692
693
96
Bu
693
695
695
694
97
Ag
696
696
696
696
8.649e+38
1.3
4.077e+38
0.6
1.273e+39
2.0
98
Au
697
697
698
697
99
Bu
698
701
700
704
100
Bg
704
704
704
783
8.276e+38
1.3
1.024e+39
1.6
1.852e+39
2.8
101
Bu
838
839
838
838
102
Ag
842
842
842
842
4.009e+40
61.7
1.356e+38
0.2
4.023e+40
61.9
103
Bg
842
842
842
842
9.149e+37
0.1
1.171e+38
0.2
2.086e+38
0.3
104
Au
845
845
848
845
105
Au
975
975
977
975
106
Ag
977
977
982
977
4.542e+37
0.1
3.331e+37
0.1
7.874e+37
0.1
107
Bu
991
994
991
991
108
Bg
1006
1006
1006
1006
1.438e+38
0.2
1.527e+38
0.2
2.965e+38
0.5
109
Bu
1008
1012
1008
1009
110
Bg
1012
1012
1012
1012
5.202e+37
0.1
7.153e+37
0.1
1.236e+38
0.2
111
Au
1014
1014
1016
1014
112
Ag
1016
1016
1017
1016
5.932e+38
0.9
1.988e+38
0.3
7.920e+38
1.2
113
Au
1118
1118
1118
1118
114
Ag
1118
1118
1119
1118
1.753e+39
2.7
7.846e+37
0.1
1.831e+39
2.8
115
Bu
1120
1120
1120
1121
116
Bg
1121
1121
1121
1134
5.278e+38
0.8
6.259e+38
1.0
1.154e+39
1.8
117
Ag
1217
1217
1217
1217
6.632e+39
10.2
5.616e+38
0.9
7.193e+39
11.1
118
Au
1224
1224
1257
1224
119
Bu
1257
1289
1268
1257
120
Au
1289
1291
1297
1289
121
Ag
1297
1297
1300
1297
3.269e+39
5.0
2.944e+38
0.5
3.563e+39
5.5
122
Bu
1313
1313
1313
1313
123
Bg
1313
1335
1313
1328
1.815e+39
2.8
2.860e+39
4.4
4.675e+39
7.2
124
Bg
1335
1336
1335
1335
5.233e+38
0.8
8.799e+38
1.4
1.403e+39
2.2
125
Au
1343
1343
1347
1343
126
Bu
1347
1347
1356
1347
127
Bg
1356
1356
1356
1356
3.513e+38
0.5
5.258e+38
0.8
8.771e+38
1.3
128
Ag
1356
1356
1357
1356
2.537e+38
0.4
1.232e+38
0.2
3.768e+38
0.6
129
Au
1388
1388
1438
1388
130
Ag
1438
1438
1443
1438
3.491e+38
0.5
2.728e+37
0.0
3.764e+38
0.6
131
Bu
1443
1445
1470
1447
132
Bu
1470
1488
1488
1473
133
Bg
1488
1513
1489
1488
1.191e+39
1.8
1.589e+39
2.4
2.781e+39
4.3
134
Au
1513
1538
1514
1513
135
Ag
1539
1539
1539
1539
1.320e+39
2.0
4.579e+37
0.1
1.365e+39
2.1
136
Bg
1552
1552
1552
1552
2.629e+38
0.4
3.756e+38
0.6
6.384e+38
1.0
137
Ag
2276
2276
2276
2276
3.899e+40
60.0
4.074e+39
6.3
4.306e+40
66.3
138
Au
2304
2304
2347
2304
139
Bu
2347
2363
2363
2355
140
Bg
2363
2397
2385
2363
1.267e+40
19.5
2.115e+40
32.5
3.382e+40
52.0
141
Ag
3413
3413
3413
3413
5.809e+40
89.4
6.911e+39
10.6
6.500e+40
100.0
142
Bu
3416
3420
3416
3420
143
Au
3420
3429
3427
3420
144
Bg
3433
3433
3433
3433
1.043e+40
16.1
1.201e+40
18.5
2.245e+40
34.5
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.

Nx: 
Ny: 
Nz: 
Normalized
Raw
Options for intensity.