-    CELESTINE     -    SrSO4

he 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. Unstable structure 

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:  62  Pnma 
Lattice parameters (Å):  8.3770  5.3500  6.8730 
Angles (°):  90  90  90 

Symmetry (theoretical): 

Space group:  62  Pnma 
Lattice parameters (Å):  8.1425  5.1443  6.6634 
Angles (°):  90  90  90 

Cell contents: 

Number of atoms:  24 
Number of atom types: 
Chemical composition: 

Atomic positions (theoretical):

Sr:  0.1824  0.2500  0.1569 
S:  0.4357  0.7500  0.1866 
O:  0.5968  0.7500  0.0920 
O:  0.3009  0.7500  0.0402 
O:  0.4195  0.9826  0.3161 
Sr:  0.3176  0.7500  0.6569 
S:  0.0643  0.2500  0.6866 
O:  0.9032  0.2500  0.5920 
O:  0.1991  0.2500  0.5402 
O:  0.0805  0.0174  0.8161 
Sr:  0.8176  0.7500  0.8431 
S:  0.5643  0.2500  0.8134 
O:  0.4032  0.2500  0.9080 
O:  0.6991  0.2500  0.9598 
O:  0.5805  0.4826  0.6839 
Sr:  0.6824  0.2500  0.3431 
S:  0.9357  0.7500  0.3134 
O:  0.0968  0.7500  0.4080 
O:  0.8009  0.7500  0.4598 
O:  0.9195  0.5174  0.1839 
O:  0.5805  0.0174  0.6839 
O:  0.9195  0.9826  0.1839 
O:  0.4195  0.5174  0.3161 
O:  0.0805  0.4826  0.8161 
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.

Horizontal:
Xmin:
Xmax:
Vertical:
Ymin:
Ymax:
 
Choose the polarization of the lasers.
I ∥ 
I ⊥ 
I Total 

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
B1u
-44
-44
-44
-44
2
B2u
-44
-44
0
-44
3
Ac
0
0
0
0
4
Ac
0
0
0
0
5
Ac
0
0
56
0
6
B1g
56
56
57
56
7
B2g
57
57
80
57
8
B2g
80
80
92
80
9
Ag
99
99
99
99
9.956e+38
0.5
4.118e+38
0.2
1.407e+39
0.7
10
B3u
99
103
99
99
11
Ag
103
109
103
103
8.259e+38
0.4
8.003e+37
0.0
9.060e+38
0.4
12
Au
109
115
109
109
4.151e+37
0.0
5.708e+37
0.0
9.858e+37
0.0
13
B1g
131
131
131
131
1.765e+39
0.8
2.427e+39
1.1
4.192e+39
2.0
14
B3g
138
138
138
145
15
B3u
145
151
145
151
16
B1u
151
152
151
157
2.353e+38
0.1
3.236e+38
0.2
5.589e+38
0.3
17
Ag
157
157
157
157
2.444e+37
0.0
1.826e+37
0.0
4.271e+37
0.0
18
B2g
163
163
163
163
19
B3g
164
164
164
165
20
Au
165
165
165
165
1.263e+38
0.1
1.737e+38
0.1
3.000e+38
0.1
21
B1u
169
169
169
169
22
B3u
180
181
180
180
23
B2u
181
181
181
181
24
B1g
181
184
196
181
25
Au
196
196
202
196
26
B1u
202
202
205
202
1.794e+37
0.0
2.467e+37
0.0
4.261e+37
0.0
27
Ag
205
205
212
205
2.032e+39
1.0
1.178e+37
0.0
2.044e+39
1.0
28
B2g
212
212
215
212
29
B3g
215
215
219
222
30
B1g
222
222
222
231
9.301e+37
0.0
1.279e+38
0.1
2.209e+38
0.1
31
Au
231
231
231
237
2.077e+38
0.1
2.856e+38
0.1
4.933e+38
0.2
32
Au
237
237
237
244
1.150e+37
0.0
1.582e+37
0.0
2.732e+37
0.0
33
B2u
244
244
251
246
34
B3g
251
251
254
254
35
B3u
254
254
254
254
36
Ag
254
296
255
270
1.742e+38
0.1
5.808e+37
0.0
2.323e+38
0.1
37
Au
443
443
443
443
2.307e+39
1.1
3.172e+39
1.5
5.480e+39
2.6
38
Ag
446
446
446
446
1.288e+40
6.0
9.428e+39
4.4
2.231e+40
10.5
39
B3g
452
452
452
452
40
B1g
460
460
460
460
1.547e+40
7.3
2.128e+40
10.0
3.675e+40
17.2
41
B1u
465
465
465
465
2.252e+38
0.1
3.097e+38
0.1
5.349e+38
0.3
42
B2u
465
465
465
465
43
B3u
471
471
471
471
44
B2g
483
483
483
483
45
B2g
579
579
579
579
46
B2u
585
585
597
585
47
B3g
597
597
602
602
48
B3u
602
602
604
605
49
B1u
605
605
605
606
8.965e+39
4.2
1.233e+40
5.8
2.129e+40
10.0
50
Ag
606
606
606
607
7.386e+39
3.5
4.947e+39
2.3
1.233e+40
5.8
51
B1g
607
607
607
616
1.159e+38
0.1
1.594e+38
0.1
2.753e+38
0.1
52
Au
618
618
618
618
1.155e+39
0.5
1.588e+39
0.7
2.743e+39
1.3
53
B3u
634
637
634
634
54
Ag
637
655
637
637
2.099e+39
1.0
1.573e+39
0.7
3.672e+39
1.7
55
B3g
655
656
655
656
56
Au
656
659
656
656
4.268e+39
2.0
5.868e+39
2.7
1.014e+40
4.7
57
B3u
990
991
990
990
58
Au
996
996
996
996
5.499e+37
0.0
7.562e+37
0.0
1.306e+38
0.1
59
B3g
997
997
997
999
60
Ag
1003
1003
1003
1003
2.132e+41
99.9
1.472e+38
0.1
2.134e+41
100.0
61
B2u
1074
1074
1074
1074
62
B2g
1074
1074
1104
1074
63
B1u
1104
1104
1105
1104
5.231e+39
2.5
7.192e+39
3.4
1.242e+40
5.8
64
B1g
1105
1105
1117
1105
1.126e+37
0.0
1.549e+37
0.0
2.675e+37
0.0
65
B3g
1117
1117
1118
1118
66
Ag
1118
1118
1143
1143
3.799e+39
1.8
1.652e+39
0.8
5.450e+39
2.6
67
B3u
1143
1143
1171
1171
68
Au
1171
1171
1173
1173
7.579e+39
3.6
1.042e+40
4.9
1.800e+40
8.4
69
Ag
1173
1173
1173
1193
7.790e+39
3.7
4.120e+39
1.9
1.191e+40
5.6
70
B3u
1193
1209
1193
1201
71
Au
1209
1260
1209
1209
6.907e+38
0.3
9.497e+38
0.4
1.640e+39
0.8
72
B3g
1260
1278
1260
1267
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.