-    LARSENITE     -    PbZnSiO4

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:  33  Pna2_1 
Lattice parameters (Å):  8.2441  18.9626  5.0600 
Angles (°):  90  90  90 

Symmetry (theoretical): 

Space group:  33  Pna2_1 
Lattice parameters (Å):  8.0963  18.6967  4.9999 
Angles (°):  90  90  90 

Cell contents: 

Number of atoms:  56 
Number of atom types: 
Chemical composition: 

Atomic positions (theoretical):

Pb:  0.0323  0.2672  0.2523 
Pb:  0.1537  0.0578  0.2727 
Zn:  0.8233  0.1553  0.7275 
Zn:  0.5014  0.0574  0.7262 
Si:  0.2027  0.1779  0.7205 
Si:  0.7334  0.0730  0.2175 
O:  0.2200  0.2580  0.5955 
O:  0.3567  0.1309  0.6254 
O:  0.0391  0.1459  0.5669 
O:  0.1749  0.1795  0.0375 
O:  0.7502  0.1531  0.0959 
O:  0.5681  0.0364  0.0918 
O:  0.8918  0.0253  0.1421 
O:  0.7092  0.0770  0.5390 
Pb:  0.9677  0.7328  0.7523 
Pb:  0.8463  0.9422  0.7727 
Zn:  0.1767  0.8447  0.2275 
Zn:  0.4986  0.9426  0.2262 
Si:  0.7973  0.8221  0.2205 
Si:  0.2666  0.9270  0.7175 
O:  0.7800  0.7420  0.0955 
O:  0.6433  0.8691  0.1254 
O:  0.9609  0.8541  0.0669 
O:  0.8251  0.8205  0.5375 
O:  0.2498  0.8469  0.5959 
O:  0.4319  0.9636  0.5918 
O:  0.1082  0.9747  0.6421 
O:  0.2908  0.9230  0.0390 
Pb:  0.5323  0.2328  0.2523 
Pb:  0.6537  0.4422  0.2727 
Zn:  0.3233  0.3447  0.7275 
Zn:  0.0014  0.4426  0.7262 
Si:  0.7027  0.3221  0.7205 
Si:  0.2334  0.4270  0.2175 
O:  0.7200  0.2420  0.5955 
O:  0.8567  0.3691  0.6254 
O:  0.5391  0.3541  0.5669 
O:  0.6749  0.3205  0.0375 
O:  0.2502  0.3469  0.0959 
O:  0.0681  0.4636  0.0918 
O:  0.3918  0.4747  0.1421 
O:  0.2092  0.4230  0.5390 
Pb:  0.4677  0.7672  0.7523 
Pb:  0.3463  0.5578  0.7727 
Zn:  0.6767  0.6553  0.2275 
Zn:  0.9986  0.5574  0.2262 
Si:  0.2973  0.6779  0.2205 
Si:  0.7666  0.5730  0.7175 
O:  0.2800  0.7580  0.0955 
O:  0.1433  0.6309  0.1254 
O:  0.4609  0.6459  0.0669 
O:  0.3251  0.6795  0.5375 
O:  0.7498  0.6531  0.5959 
O:  0.9319  0.5364  0.5918 
O:  0.6082  0.5253  0.6421 
O:  0.7908  0.5770  0.0390 
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
Ac
-2
-2
-2
-2
2
Ac
-2
-2
-2
-2
3
Ac
-1
-1
-1
-1
4
A1
33
34
33
34
1.092e+41
27.3
3.081e+40
7.7
1.400e+41
35.0
5
A2
35
35
35
35
2.631e+40
6.6
2.867e+40
7.2
5.498e+40
13.7
6
B2
35
35
36
35
9.315e+40
23.3
1.355e+41
33.9
2.287e+41
57.1
7
B1
40
40
41
40
3.987e+39
1.0
3.511e+39
0.9
7.498e+39
1.9
8
B2
41
41
41
41
1.561e+40
3.9
2.136e+40
5.3
3.696e+40
9.2
9
A2
41
41
41
41
1.623e+41
40.6
2.249e+41
56.2
3.872e+41
96.8
10
A1
42
42
42
42
2.369e+39
0.6
2.457e+39
0.6
4.825e+39
1.2
11
B1
42
43
42
43
1.356e+41
33.9
9.894e+40
24.7
2.346e+41
58.6
12
A2
50
50
50
50
2.224e+40
5.6
3.057e+40
7.6
5.281e+40
13.2
13
B1/B2
53
54
53
53
4.447e+40
11.1
6.113e+40
15.3
1.056e+41
26.4
14
A1
58
58
58
58
1.189e+41
29.7
8.409e+40
21.0
2.030e+41
50.7
15
B1/B2
59
59
59
59
2.225e+39
0.6
3.060e+39
0.8
5.285e+39
1.3
16
A2
59
59
60
59
1.913e+40
4.8
2.595e+40
6.5
4.508e+40
11.3
17
B1/B2
61
61
63
61
1.826e+38
0.0
2.843e+38
0.1
4.669e+38
0.1
18
A2
64
64
64
64
8.014e+40
20.0
1.107e+41
27.7
1.908e+41
47.7
19
A1
70
70
70
71
3.731e+40
9.3
2.176e+40
5.4
5.907e+40
14.8
20
B1/B2
71
71
72
71
2.751e+39
0.7
3.549e+39
0.9
6.300e+39
1.6
21
B1/B2
72
73
76
72
6.065e+40
15.2
8.334e+40
20.8
1.440e+41
36.0
22
B1/B2
76
78
79
76
1.844e+40
4.6
2.533e+40
6.3
4.376e+40
10.9
23
A2
79
79
79
79
1.856e+39
0.5
3.071e+39
0.8
4.927e+39
1.2
24
B1/B2
80
80
82
80
3.098e+40
7.7
4.214e+40
10.5
7.311e+40
18.3
25
A1
84
84
84
84
2.619e+41
65.4
3.782e+40
9.5
2.997e+41
74.9
26
B1/B2
85
85
85
85
1.052e+41
26.3
1.441e+41
36.0
2.493e+41
62.3
27
A2
86
86
86
86
7.421e+40
18.5
1.025e+41
25.6
1.767e+41
44.2
28
A1
88
88
88
88
3.149e+40
7.9
9.107e+39
2.3
4.059e+40
10.1
29
A2
93
93
93
93
7.734e+40
19.3
1.045e+41
26.1
1.818e+41
45.4
30
B1/B2
94
94
95
94
9.737e+39
2.4
1.531e+40
3.8
2.505e+40
6.3
31
A1
97
97
97
97
6.840e+40
17.1
5.129e+40
12.8
1.197e+41
29.9
32
B1/B2
100
102
100
100
1.376e+39
0.3
1.839e+39
0.5
3.215e+39
0.8
33
B1/B2
102
108
105
102
1.124e+39
0.3
1.305e+39
0.3
2.429e+39
0.6
34
A1
108
108
108
110
7.569e+39
1.9
4.147e+39
1.0
1.172e+40
2.9
35
A2
111
111
111
111
1.685e+41
42.1
2.317e+41
57.9
4.002e+41
100.0
36
B1/B2
111
111
111
111
3.007e+38
0.1
4.268e+38
0.1
7.275e+38
0.2
37
A2
116
116
116
116
6.138e+38
0.2
8.405e+38
0.2
1.454e+39
0.4
38
A1
117
117
117
120
5.359e+40
13.4
3.655e+40
9.1
9.014e+40
22.5
39
B1/B2
120
120
120
123
1.170e+39
0.3
1.598e+39
0.4
2.767e+39
0.7
40
B1/B2
123
125
123
124
1.409e+40
3.5
1.925e+40
4.8
3.334e+40
8.3
41
B1/B2
127
133
127
127
7.222e+39
1.8
9.930e+39
2.5
1.715e+40
4.3
42
A1
134
134
134
136
1.780e+40
4.4
1.301e+40
3.3
3.081e+40
7.7
43
A2
136
136
136
139
3.652e+39
0.9
4.976e+39
1.2
8.628e+39
2.2
44
A1
143
143
143
143
3.728e+39
0.9
5.039e+39
1.3
8.767e+39
2.2
45
A2
143
143
143
144
2.543e+39
0.6
1.074e+39
0.3
3.617e+39
0.9
46
B1/B2
144
144
147
147
1.108e+39
0.3
1.386e+39
0.3
2.495e+39
0.6
47
B1/B2
147
147
147
149
3.267e+38
0.1
3.965e+38
0.1
7.232e+38
0.2
48
B1/B2
151
151
154
151
3.678e+39
0.9
5.057e+39
1.3
8.734e+39
2.2
49
A1
154
154
155
157
8.119e+38
0.2
5.775e+38
0.1
1.389e+39
0.3
50
A1
157
157
157
162
5.497e+40
13.7
1.608e+39
0.4
5.658e+40
14.1
51
A2
162
162
162
163
4.670e+39
1.2
6.418e+39
1.6
1.109e+40
2.8
52
B1/B2
163
168
163
168
7.883e+37
0.0
7.530e+37
0.0
1.541e+38
0.0
53
A2
168
169
168
169
5.483e+38
0.1
6.941e+38
0.2
1.242e+39
0.3
54
B1/B2
171
171
171
171
8.779e+38
0.2
3.583e+38
0.1
1.236e+39
0.3
55
B1/B2
171
171
171
171
3.199e+38
0.1
4.112e+38
0.1
7.310e+38
0.2
56
A1
171
174
174
174
2.868e+40
7.2
1.183e+40
3.0
4.050e+40
10.1
57
A2
174
176
175
175
5.058e+40
12.6
7.024e+40
17.6
1.208e+41
30.2
58
B1/B2
176
182
179
177
3.986e+39
1.0
4.884e+39
1.2
8.870e+39
2.2
59
B1/B2
182
188
187
182
3.146e+39
0.8
4.632e+39
1.2
7.778e+39
1.9
60
B1/B2
188
188
191
188
8.234e+39
2.1
1.060e+40
2.6
1.883e+40
4.7
61
A2
191
191
193
191
5.696e+39
1.4
8.181e+39
2.0
1.388e+40
3.5
62
A1
193
193
196
193
1.277e+40
3.2
1.324e+40
3.3
2.601e+40
6.5
63
B1
196
196
202
202
5.819e+40
14.5
4.679e+39
1.2
6.287e+40
15.7
64
B1/B2
202
209
209
209
1.568e+39
0.4
8.196e+38
0.2
2.388e+39
0.6
65
A2
209
209
210
211
3.676e+38
0.1
5.055e+38
0.1
8.731e+38
0.2
66
B2
211
211
211
211
5.877e+38
0.1
7.686e+38
0.2
1.356e+39
0.3
67
B1/B2
211
217
217
215
6.984e+38
0.2
9.558e+38
0.2
1.654e+39
0.4
68
A1
217
226
219
224
2.236e+40
5.6
1.017e+39
0.3
2.338e+40
5.8
69
A1
228
228
228
228
2.292e+40
5.7
1.706e+40
4.3
3.997e+40
10.0
70
B2
229
229
229
229
1.884e+39
0.5
2.579e+39
0.6
4.464e+39
1.1
71
A2
229
233
233
233
1.720e+39
0.4
1.331e+39
0.3
3.051e+39
0.8
72
A1
233
238
241
241
4.298e+39
1.1
2.856e+39
0.7
7.155e+39
1.8
73
A2
241
241
243
247
1.670e+37
0.0
2.296e+37
0.0
3.965e+37
0.0
74
B1
251
251
251
251
2.975e+38
0.1
4.043e+38
0.1
7.018e+38
0.2
75
B2
251
251
251
251
3.272e+38
0.1
4.772e+38
0.1
8.044e+38
0.2
76
A2
251
256
256
251
1.433e+38
0.0
2.174e+38
0.1
3.607e+38
0.1
77
A1
256
257
257
257
4.668e+39
1.2
2.187e+39
0.5
6.855e+39
1.7
78
A2
257
258
258
258
2.007e+40
5.0
2.749e+40
6.9
4.756e+40
11.9
79
B1
259
259
259
259
1.161e+38
0.0
1.621e+38
0.0
2.782e+38
0.1
80
B2
259
272
259
259
1.593e+38
0.0
2.595e+38
0.1
4.188e+38
0.1
81
A1
272
273
272
273
3.969e+39
1.0
9.687e+38
0.2
4.938e+39
1.2
82
B1/B2
273
275
275
275
5.100e+39
1.3
7.007e+39
1.8
1.211e+40
3.0
83
A2
275
279
281
278
3.980e+38
0.1
5.472e+38
0.1
9.452e+38
0.2
84
B1/B2
281
292
291
281
3.765e+39
0.9
5.177e+39
1.3
8.943e+39
2.2
85
B1/B2
292
293
295
292
2.928e+38
0.1
3.923e+38
0.1
6.851e+38
0.2
86
A1
295
295
299
299
3.396e+40
8.5
1.055e+40
2.6
4.451e+40
11.1
87
B1/B2
299
301
301
301
8.858e+38
0.2
1.216e+39
0.3
2.102e+39
0.5
88
A2
301
303
303
303
5.765e+37
0.0
7.881e+37
0.0
1.365e+38
0.0
89
A2
303
305
305
303
7.295e+38
0.2
1.003e+39
0.3
1.732e+39
0.4
90
A1
305
307
308
308
2.516e+39
0.6
3.953e+38
0.1
2.912e+39
0.7
91
B1/B2
308
312
312
312
1.242e+38
0.0
1.520e+38
0.0
2.762e+38
0.1
92
B1/B2
312
378
369
388
3.636e+37
0.0
5.000e+37
0.0
8.637e+37
0.0
93
B1/B2
388
388
392
390
1.174e+39
0.3
1.614e+39
0.4
2.788e+39
0.7
94
A1
392
392
395
395
1.098e+39
0.3
2.277e+38
0.1
1.326e+39
0.3
95
A2
395
395
398
397
7.085e+36
0.0
9.742e+36
0.0
1.683e+37
0.0
96
B1/B2
398
402
402
399
1.560e+38
0.0
2.145e+38
0.1
3.706e+38
0.1
97
A2
402
404
404
402
1.768e+37
0.0
2.303e+37
0.0
4.072e+37
0.0
98
A1
404
409
409
409
1.938e+39
0.5
3.415e+38
0.1
2.279e+39
0.6
99
B1/B2
409
410
409
410
1.120e+38
0.0
1.536e+38
0.0
2.656e+38
0.1
100
B1/B2
410
415
415
410
3.700e+38
0.1
5.087e+38
0.1
8.787e+38
0.2
101
A1
415
416
416
416
1.782e+39
0.4
2.996e+38
0.1
2.082e+39
0.5
102
A2
416
424
426
428
3.678e+38
0.1
5.057e+38
0.1
8.735e+38
0.2
103
A1
429
429
430
434
2.432e+38
0.1
6.694e+37
0.0
3.101e+38
0.1
104
B1/B2
434
434
435
435
2.344e+37
0.0
3.223e+37
0.0
5.566e+37
0.0
105
B1/B2
435
440
440
440
2.330e+37
0.0
3.204e+37
0.0
5.535e+37
0.0
106
A2
440
441
441
441
5.677e+37
0.0
7.333e+37
0.0
1.301e+38
0.0
107
B1/B2
441
448
448
448
2.820e+37
0.0
2.792e+37
0.0
5.612e+37
0.0
108
B1/B2
448
448
448
448
4.431e+38
0.1
6.012e+38
0.2
1.044e+39
0.3
109
A1
448
452
452
453
4.565e+39
1.1
3.830e+38
0.1
4.948e+39
1.2
110
A2
453
454
454
453
7.340e+37
0.0
1.009e+38
0.0
1.743e+38
0.0
111
B1/B2
454
454
455
455
4.712e+36
0.0
6.479e+36
0.0
1.119e+37
0.0
112
B1/B2
456
477
478
465
2.681e+38
0.1
3.668e+38
0.1
6.349e+38
0.2
113
A2
482
484
482
482
1.903e+38
0.0
2.616e+38
0.1
4.518e+38
0.1
114
A1
488
488
488
490
1.013e+39
0.3
6.139e+37
0.0
1.075e+39
0.3
115
B1/B2
491
491
494
492
7.735e+37
0.0
1.064e+38
0.0
1.837e+38
0.0
116
B1/B2
494
495
513
494
1.970e+38
0.0
2.709e+38
0.1
4.679e+38
0.1
117
A1
516
517
516
521
2.255e+39
0.6
3.823e+38
0.1
2.638e+39
0.7
118
B1/B2
521
521
523
523
1.490e+37
0.0
2.049e+37
0.0
3.539e+37
0.0
119
B1/B2
523
523
527
526
7.207e+37
0.0
9.884e+37
0.0
1.709e+38
0.0
120
A2
527
527
539
527
4.439e+36
0.0
6.104e+36
0.0
1.054e+37
0.0
121
B1/B2
539
541
541
539
4.040e+37
0.0
4.562e+37
0.0
8.602e+37
0.0
122
A1
541
547
542
541
7.398e+38
0.2
8.183e+37
0.0
8.216e+38
0.2
123
B2
547
547
547
547
6.038e+36
0.0
7.219e+36
0.0
1.326e+37
0.0
124
A2
547
549
549
547
3.362e+36
0.0
5.661e+36
0.0
9.023e+36
0.0
125
A1
549
554
550
552
2.112e+39
0.5
9.363e+38
0.2
3.049e+39
0.8
126
B1
554
554
554
554
4.903e+38
0.1
1.482e+38
0.0
6.385e+38
0.2
127
A1
554
555
554
555
7.864e+38
0.2
1.720e+38
0.0
9.584e+38
0.2
128
A2
555
557
555
557
2.342e+38
0.1
3.214e+38
0.1
5.556e+38
0.1
129
A2
557
559
557
559
6.332e+38
0.2
8.706e+38
0.2
1.504e+39
0.4
130
B1/B2
559
561
560
563
1.313e+38
0.0
1.747e+38
0.0
3.061e+38
0.1
131
B1/B2
563
563
566
566
2.407e+37
0.0
3.310e+37
0.0
5.717e+37
0.0
132
B1/B2
566
583
576
583
9.570e+36
0.0
1.152e+37
0.0
2.109e+37
0.0
133
A1
583
585
584
585
1.473e+39
0.4
8.678e+37
0.0
1.560e+39
0.4
134
A2
585
595
585
595
1.069e+37
0.0
1.345e+37
0.0
2.413e+37
0.0
135
B1/B2
595
608
610
610
5.455e+38
0.1
7.501e+38
0.2
1.296e+39
0.3
136
B1/B2
610
755
740
764
3.324e+38
0.1
4.570e+38
0.1
7.893e+38
0.2
137
A1
827
827
827
827
1.288e+39
0.3
4.596e+37
0.0
1.334e+39
0.3
138
B1/B2
827
834
827
828
4.547e+37
0.0
6.108e+37
0.0
1.066e+38
0.0
139
B1/B2
834
834
834
834
1.485e+38
0.0
2.042e+38
0.1
3.528e+38
0.1
140
A2
834
838
835
835
2.441e+37
0.0
3.357e+37
0.0
5.798e+37
0.0
141
B2
842
843
843
842
4.208e+37
0.0
5.072e+37
0.0
9.280e+37
0.0
142
A2
843
843
843
843
3.520e+37
0.0
5.516e+37
0.0
9.036e+37
0.0
143
A1
843
843
845
843
3.673e+38
0.1
3.821e+37
0.0
4.055e+38
0.1
144
B1/B2
845
849
846
845
4.612e+36
0.0
1.071e+36
0.0
5.683e+36
0.0
145
B1/B2
861
861
861
861
1.617e+38
0.0
2.223e+38
0.1
3.840e+38
0.1
146
A1
861
862
861
861
9.428e+38
0.2
7.001e+37
0.0
1.013e+39
0.3
147
B1/B2
862
862
871
862
5.913e+37
0.0
8.130e+37
0.0
1.404e+38
0.0
148
A2
871
871
871
871
2.280e+37
0.0
3.135e+37
0.0
5.415e+37
0.0
149
B1/B2
871
874
872
871
2.740e+37
0.0
3.491e+37
0.0
6.232e+37
0.0
150
A1
874
878
874
878
3.891e+38
0.1
3.511e+37
0.0
4.242e+38
0.1
151
B1/B2
878
880
882
882
5.810e+36
0.0
7.989e+36
0.0
1.380e+37
0.0
152
B1/B2
882
882
887
887
7.475e+37
0.0
1.028e+38
0.0
1.775e+38
0.0
153
B1/B2
887
889
889
889
3.158e+36
0.0
4.342e+36
0.0
7.500e+36
0.0
154
A2
889
894
893
894
2.703e+37
0.0
3.717e+37
0.0
6.420e+37
0.0
155
A1
894
900
894
899
2.708e+38
0.1
1.187e+37
0.0
2.826e+38
0.1
156
A2
900
900
900
900
1.747e+37
0.0
2.225e+37
0.0
3.972e+37
0.0
157
B2
900
907
907
901
1.950e+37
0.0
2.864e+37
0.0
4.814e+37
0.0
158
B1/B2
907
914
914
907
1.149e+38
0.0
1.579e+38
0.0
2.728e+38
0.1
159
A1
914
915
915
915
2.163e+38
0.1
1.103e+38
0.0
3.266e+38
0.1
160
A2
915
917
917
917
7.656e+37
0.0
1.053e+38
0.0
1.818e+38
0.0
161
B1/B2
917
932
933
933
4.626e+37
0.0
6.361e+37
0.0
1.099e+38
0.0
162
B1/B2
933
934
934
934
9.450e+37
0.0
1.299e+38
0.0
2.244e+38
0.1
163
A2
934
936
936
936
8.180e+37
0.0
1.125e+38
0.0
1.943e+38
0.0
164
A1
936
977
981
992
3.154e+37
0.0
6.083e+35
0.0
3.215e+37
0.0
165
B1/B2
992
992
994
994
9.629e+36
0.0
1.324e+37
0.0
2.287e+37
0.0
166
B1/B2
994
1000
1000
999
1.171e+38
0.0
1.611e+38
0.0
2.782e+38
0.1
167
A1
1000
1012
1012
1012
1.419e+38
0.0
1.531e+37
0.0
1.572e+38
0.0
168
A2
1012
1380
1287
1427
3.633e+37
0.0
4.995e+37
0.0
8.628e+37
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.
Nx: 
Ny: 
Nz: 
Normalized
Raw
Options for intensity.