- EUCRYPTITE - LiAlSiO₄

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:	146		R3
Lattice parameters (Å):	13.5320	13.5320		9.0440
Angles (°):	90	90		120

Symmetry (theoretical):

Space group:	146		R3
Lattice parameters (Å):	8.1867	8.1867		8.1867
Angles (°):	107.84	107.84		107.84

Cell contents:

Number of atoms:	42
Number of atom types:	4
Chemical composition:	0

Atomic positions (theoretical):

Li:	0.2317	0.4559	0.0613
Li:	0.7727	0.5423	0.9407
Si:	0.2802	0.0994	0.8698
Al:	0.7208	0.9004	0.1331
Si:	0.7938	0.3857	0.5701
Al:	0.2077	0.6145	0.4317
O:	0.3525	0.6511	0.3187
O:	0.6667	0.3522	0.6844
O:	0.6718	0.9448	0.6095
O:	0.3131	0.0416	0.3765
O:	0.9640	0.2821	0.9532
O:	0.0381	0.7279	0.0625
O:	0.5848	0.9084	0.2580
O:	0.4063	0.0891	0.7529
Li:	0.4559	0.0613	0.2317
Li:	0.5423	0.9407	0.7727
Si:	0.0994	0.8698	0.2802
Al:	0.9004	0.1331	0.7208
Si:	0.3857	0.5701	0.7938
Al:	0.6145	0.4317	0.2077
O:	0.6511	0.3187	0.3525
O:	0.3522	0.6844	0.6667
O:	0.9448	0.6095	0.6718
O:	0.0416	0.3765	0.3131
O:	0.2821	0.9532	0.9640
O:	0.7279	0.0625	0.0381
O:	0.9084	0.2580	0.5848
O:	0.0891	0.7529	0.4063
Li:	0.0613	0.2317	0.4559
Li:	0.9407	0.7727	0.5423
Si:	0.8698	0.2802	0.0994
Al:	0.1331	0.7208	0.9004
Si:	0.5701	0.7938	0.3857
Al:	0.4317	0.2077	0.6145
O:	0.3187	0.3525	0.6511
O:	0.6844	0.6667	0.3522
O:	0.6095	0.6718	0.9448
O:	0.3765	0.3131	0.0416
O:	0.9532	0.9640	0.2821
O:	0.0625	0.0381	0.7279
O:	0.2580	0.5848	0.9084
O:	0.7529	0.4063	0.0891

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:

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.

Parameters of the Calculation

All the calculations have been done using the ABINIT software. This is a list of the most representative parameteres used during the Raman calculation.

Number of electronic bands:	26
k-points
grid:	6 6 6
number of shifts:	1
shifts:	0.5 0.5 0.5
Kinetic energy cut-off:	40 Ha [=1088.464 eV ]
eXchange-Correlation functional:	LDA pw90

Pseudopotentials:
Li:	lithium, fhi98PP : Trouiller-Martins-type, LDA Ceperley/Alder Perdew/Wang (1992), l= 2 local
Si:	silicon, fhi98PP : Trouiller-Martins-type, LDA Ceperley/Alder Perdew/Wang (1992), l= 2 local
Al:	aluminium, fhi98PP : Trouiller-Martins-type, LDA Ceperley/Alder Perdew/Wang (1992), l= 2 local
O:	oxygen, fhi98PP : Trouiller-Martins-type, LDA Ceperley/Alder Perdew/Wang (1992), l= 2 local

Dielectric Properties

We define:

The Born effective charges, also called dynamical charges, are tensors that correspond to the energy derivative with respect to atomic displacements and electric fields or, equivalently, to the change in atomic force due to an electric field: The sum of the Born effective charges of all nuclei in one cell must vanish, element by element, along each of the three directions of the space.
The dielectric tensors are the energy derivative with respect to two electric fields. They also relate the induced polarization to the external electric field.

Born effective charges (Z):

Li:	1.0200	0.0568	0.0048
	0.0411	0.9883	0.0424
	-0.0407	0.0038	1.0421
Eig. Value:	1.0558	0.9440	1.0507
Li:	1.0449	0.0133	-0.0060
	0.0237	0.9680	-0.0252
	0.0217	-0.0047	1.0495
Eig. Value:	1.0462	0.9607	1.0554
Si:	3.0465	-0.2425	0.2160
	-0.1054	3.1004	0.0772
	-0.1297	0.1375	3.1265
Eig. Value:	2.8572	3.2735	3.1427
Al:	2.5690	-0.2240	0.2303
	-0.0985	2.7252	0.1039
	-0.1457	0.1743	2.7480
Eig. Value:	2.4275	2.8997	2.7150
Si:	2.8428	-0.0078	0.1574
	-0.1791	3.2271	-0.0905
	0.0435	0.1896	3.1053
Eig. Value:	2.7842	3.2541	3.1370
Al:	2.4454	-0.0238	0.1881
	-0.1861	2.8098	-0.1458
	0.0700	0.2092	2.7151
Eig. Value:	2.3667	2.8380	2.7656
O:	-1.4469	-0.4717	-0.2835
	-0.4127	-1.9082	-0.4132
	-0.2022	-0.4246	-1.7251
Eig. Value:	-1.1785	-2.4848	-1.4168
O:	-1.4605	-0.5057	-0.2177
	-0.4502	-2.1102	-0.2978
	-0.1459	-0.3004	-1.5323
Eig. Value:	-1.2055	-2.4907	-1.4068
O:	-1.2798	-0.1857	0.1325
	-0.1950	-1.4660	0.1256
	0.0786	0.1327	-2.3127
Eig. Value:	-1.1606	-1.5490	-2.3489
O:	-1.2794	-0.1770	-0.0094
	-0.1884	-1.4517	-0.1269
	-0.0324	-0.1434	-2.3096
Eig. Value:	-1.1608	-1.5471	-2.3327
O:	-1.3684	-0.4388	0.1669
	-0.4726	-2.1773	0.3359
	0.1245	0.3279	-1.5610
Eig. Value:	-1.1636	-2.5193	-1.4239
O:	-1.3758	-0.3952	0.2586
	-0.4379	-1.9852	0.4430
	0.1982	0.4510	-1.7623
Eig. Value:	-1.1644	-2.5264	-1.4326
O:	-1.5201	0.0473	0.0045
	0.0847	-2.2087	0.0129
	0.0451	0.0297	-1.2926
Eig. Value:	-1.5170	-2.2153	-1.2891
O:	-1.5536	-0.1996	-0.0105
	-0.1778	-2.1956	0.0063
	0.0535	0.0421	-1.2909
Eig. Value:	-1.5032	-2.2479	-1.2890
Li:	0.9539	-0.0029	0.0343
	-0.0186	1.0545	-0.0253
	0.0237	0.0333	1.0421
Eig. Value:	0.9440	1.0558	1.0507
Li:	0.9712	0.0189	-0.0189
	0.0293	1.0417	0.0178
	-0.0149	-0.0165	1.0495
Eig. Value:	0.9607	1.0462	1.0554
Si:	3.2376	-0.0049	-0.0411
	0.1322	2.9094	-0.2257
	0.1840	0.0436	3.1265
Eig. Value:	3.2735	2.8572	3.1427
Al:	2.8258	-0.0497	-0.0252
	0.0757	2.4684	-0.2514
	0.2238	0.0391	2.7480
Eig. Value:	2.8997	2.4275	2.7150
Si:	3.2119	-0.0340	-0.1570
	-0.2053	2.8580	-0.0910
	0.1425	-0.1325	3.1053
Eig. Value:	3.2541	2.7842	3.1370
Al:	2.8096	-0.0242	-0.2203
	-0.1865	2.4456	-0.0900
	0.1462	-0.1652	2.7151
Eig. Value:	2.8380	2.3667	2.7656
O:	-1.4099	0.3913	-0.2161
	0.4503	-1.9452	0.4521
	-0.2666	0.3874	-1.7251
Eig. Value:	-1.1785	-2.4848	-1.4168
O:	-1.5338	0.4925	-0.1490
	0.5481	-2.0369	0.3375
	-0.1872	0.2766	-1.5323
Eig. Value:	-1.2055	-2.4907	-1.4068
O:	-1.2546	0.1804	0.0426
	0.1711	-1.4912	-0.1775
	0.0756	-0.1344	-2.3127
Eig. Value:	-1.1606	-1.5490	-2.3489
O:	-1.2504	0.1717	-0.1052
	0.1602	-1.4807	0.0716
	-0.1080	0.0998	-2.3096
Eig. Value:	-1.1608	-1.5471	-2.3327
O:	-1.5805	0.5950	0.2074
	0.5612	-1.9653	-0.3125
	0.2217	-0.2718	-1.5610
Eig. Value:	-1.1636	-2.5193	-1.4239
O:	-1.4721	0.4935	0.2543
	0.4508	-1.8889	-0.4454
	0.2915	-0.3972	-1.7623
Eig. Value:	-1.1644	-2.5264	-1.4326
O:	-2.0937	0.2465	0.0090
	0.2838	-1.6351	-0.0103
	0.0032	-0.0540	-1.2926
Eig. Value:	-2.2153	-1.5170	-1.2891
O:	-1.8717	0.3615	0.0106
	0.3833	-1.8776	0.0059
	0.0097	-0.0674	-1.2909
Eig. Value:	-1.5032	-2.2479	-1.2890
Li:	1.0386	-0.0303	-0.0391
	-0.0461	0.9697	-0.0170
	0.0170	-0.0371	1.0421
Eig. Value:	1.0558	0.9440	1.0507
Li:	1.0032	-0.0478	0.0249
	-0.0374	1.0097	0.0074
	-0.0068	0.0212	1.0495
Eig. Value:	0.9607	1.0462	1.0554
Si:	2.9363	0.0418	-0.1749
	0.1788	3.2106	0.1485
	-0.0542	-0.1811	3.1265
Eig. Value:	2.8572	3.2735	3.1427
Al:	2.5465	0.0856	-0.2051
	0.2110	2.7477	0.1476
	-0.0781	-0.2133	2.7480
Eig. Value:	2.4275	2.8997	2.7150
Si:	3.0501	0.2987	-0.0003
	0.1275	3.0198	0.1815
	-0.1860	-0.0571	3.1053
Eig. Value:	3.2541	2.7842	3.1370
Al:	2.6278	0.2914	0.0322
	0.1291	2.6274	0.2358
	-0.2162	-0.0440	2.7151
Eig. Value:	2.8380	2.3667	2.7656
O:	-2.1758	-0.0082	0.4996
	0.0508	-1.1793	-0.0389
	0.4688	0.0372	-1.7251
Eig. Value:	-2.4848	-1.1785	-1.4168
O:	-2.3617	-0.0701	0.3668
	-0.0146	-1.2090	-0.0397
	0.3331	0.0238	-1.5323
Eig. Value:	-2.4907	-1.2055	-1.4068
O:	-1.5843	0.0192	-0.1750
	0.0099	-1.1615	0.0519
	-0.1542	0.0017	-2.3127
Eig. Value:	-1.5490	-1.1606	-2.3489
O:	-1.5668	0.0225	0.1146
	0.0110	-1.1642	0.0553
	0.1404	0.0436	-2.3096
Eig. Value:	-1.5471	-1.1608	-2.3327
O:	-2.3698	-0.1055	-0.3744
	-0.1393	-1.1760	-0.0234
	-0.3462	-0.0561	-1.5610
Eig. Value:	-2.5193	-1.1636	-1.4239
O:	-2.1936	-0.0342	-0.5129
	-0.0770	-1.1674	0.0025
	-0.4897	-0.0538	-1.7623
Eig. Value:	-2.5264	-1.1644	-1.4326
O:	-1.9793	-0.3499	-0.0134
	-0.3125	-1.7494	-0.0026
	-0.0483	0.0242	-1.2926
Eig. Value:	-2.2153	-1.5170	-1.2891
O:	-2.1986	-0.1945	-0.0002
	-0.1727	-1.5507	-0.0122
	-0.0632	0.0253	-1.2909
Eig. Value:	-2.2479	-1.5032	-1.2890

Atom type

Dielectric tensors:

	X	Y	Z
Ɛ_∞:	2.5897	0.0000	0.0000
	0.0000	2.5897	0.0000
	0.0000	0.0000	2.6294
Eig. Value:	2.5897	2.5897	2.6294
Refractive index (N):	1.6093	0.0000	0.0000
	0.0000	1.6093	0.0000
	0.0000	0.0000	1.6215
Eig. Value:	1.6093	1.6093	1.6215
Ɛ₀:	0.0000	0.0000	0.0000
	0.0000	0.0000	0.0000
	0.0000	0.0000	0.0000
Eig. Value:	0.0000	0.0000	0.0000

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	E	109	109	109	109	1.096e+38 0.6	8.414e+37 0.5	1.938e+38 1.1
5	E	109	109	109	109	1.096e+38 0.6	1.593e+38 0.9	2.689e+38 1.5
6	A	125	125	125	125	1.178e+38 0.7	8.329e+37 0.5	2.011e+38 1.2
7	A	144	144	144	144	2.957e+39 16.9	4.562e+37 0.3	3.002e+39 17.2
8	E	151	151	151	151	1.702e+38 1.0	2.006e+38 1.1	3.709e+38 2.1
9	E	151	151	151	151	1.702e+38 1.0	2.755e+38 1.6	4.457e+38 2.6
10	A	164	164	164	164	1.176e+38 0.7	1.942e+37 0.1	1.370e+38 0.8
11	E	166	166	166	166	3.052e+37 0.2	3.122e+37 0.2	6.174e+37 0.4
12	E	166	166	166	166	3.052e+37 0.2	3.880e+37 0.2	6.933e+37 0.4
13	E	172	172	172	172	1.747e+38 1.0	2.083e+38 1.2	3.830e+38 2.2
14	E	172	172	172	172	1.747e+38 1.0	1.519e+38 0.9	3.266e+38 1.9
15	A	172	172	172	172	1.657e+38 0.9	1.099e+37 0.1	1.767e+38 1.0
16	A	189	189	189	189	7.536e+37 0.4	6.000e+35 0.0	7.596e+37 0.4
17	E	196	196	196	196	7.019e+36 0.0	9.651e+36 0.1	1.667e+37 0.1
18	E	196	196	196	196	7.019e+36 0.0	9.651e+36 0.1	1.667e+37 0.1
19	A	199	199	199	199	6.718e+36 0.0	2.239e+36 0.0	8.957e+36 0.1
20	E	210	210	210	210	5.777e+37 0.3	4.426e+37 0.3	1.020e+38 0.6
21	E	210	210	210	210	5.777e+37 0.3	8.287e+37 0.5	1.406e+38 0.8
22	A	216	216	216	218	1.456e+38 0.8	2.040e+35 0.0	1.458e+38 0.8
23	E	232	232	232	232	1.008e+38 0.6	8.362e+37 0.5	1.844e+38 1.1
24	E	232	232	232	232	1.008e+38 0.6	1.486e+38 0.9	2.494e+38 1.4
25	A	239	239	239	239	2.207e+38 1.3	1.348e+37 0.1	2.342e+38 1.3
26	A	242	242	242	243	3.099e+38 1.8	4.236e+37 0.2	3.523e+38 2.0
27	E	250	250	250	250	1.149e+38 0.7	1.878e+38 1.1	3.027e+38 1.7
28	E	250	251	251	250	1.149e+38 0.7	1.324e+38 0.8	2.474e+38 1.4
29	E	266	266	266	266	1.198e+38 0.7	1.704e+38 1.0	2.902e+38 1.7
30	E	266	266	266	266	1.198e+38 0.7	1.788e+38 1.0	2.986e+38 1.7
31	A	281	281	281	282	1.707e+39 9.8	9.187e+36 0.1	1.717e+39 9.8
32	E	282	282	282	282	4.214e+38 2.4	4.759e+38 2.7	8.973e+38 5.1
33	E	282	284	284	285	4.214e+38 2.4	3.632e+38 2.1	7.846e+38 4.5
34	A	293	293	293	298	3.569e+38 2.0	2.749e+35 0.0	3.572e+38 2.0
35	E	298	298	298	298	2.335e+38 1.3	2.685e+38 1.5	5.020e+38 2.9
36	E	298	298	298	303	2.335e+38 1.3	2.370e+38 1.4	4.705e+38 2.7
37	A	320	320	320	321	2.874e+38 1.6	8.007e+36 0.0	2.954e+38 1.7
38	E	337	337	337	337	1.780e+38 1.0	2.812e+38 1.6	4.592e+38 2.6
39	E	337	338	338	337	1.780e+38 1.0	1.842e+38 1.1	3.622e+38 2.1
40	E	348	348	348	348	1.823e+38 1.0	3.034e+38 1.7	4.857e+38 2.8
41	E	348	348	348	348	1.823e+38 1.0	2.196e+38 1.3	4.018e+38 2.3
42	A	348	354	354	350	1.186e+38 0.7	9.930e+36 0.1	1.285e+38 0.7
43	A	359	359	359	361	6.150e+38 3.5	1.371e+37 0.1	6.287e+38 3.6
44	E	363	363	363	363	2.725e+37 0.2	4.287e+37 0.2	7.013e+37 0.4
45	E	363	369	369	363	2.725e+37 0.2	2.975e+37 0.2	5.701e+37 0.3
46	A	369	372	372	369	1.620e+38 0.9	5.505e+36 0.0	1.675e+38 1.0
47	A	375	375	375	375	1.850e+38 1.1	8.462e+37 0.5	2.696e+38 1.5
48	E	377	377	377	377	3.017e+37 0.2	3.338e+37 0.2	6.355e+37 0.4
49	E	377	378	378	377	3.017e+37 0.2	3.265e+37 0.2	6.282e+37 0.4
50	E	401	401	401	401	2.775e+38 1.6	3.571e+38 2.0	6.346e+38 3.6
51	E	401	403	403	401	2.775e+38 1.6	4.078e+38 2.3	6.852e+38 3.9
52	E	408	408	408	408	2.281e+38 1.3	1.895e+38 1.1	4.177e+38 2.4
53	E	408	409	409	408	2.281e+38 1.3	2.518e+38 1.4	4.799e+38 2.7
54	A	409	413	413	409	1.050e+39 6.0	6.852e+37 0.4	1.118e+39 6.4
55	E	428	428	428	428	2.320e+37 0.1	3.385e+37 0.2	5.705e+37 0.3
56	E	428	428	428	428	2.319e+37 0.1	1.815e+37 0.1	4.135e+37 0.2
57	A	443	443	443	443	5.393e+38 3.1	3.320e+38 1.9	8.713e+38 5.0
58	E	451	451	451	451	1.110e+38 0.6	1.315e+38 0.8	2.424e+38 1.4
59	E	451	452	452	451	1.110e+38 0.6	1.851e+38 1.1	2.961e+38 1.7
60	A	455	455	455	457	1.147e+39 6.6	1.080e+38 0.6	1.255e+39 7.2
61	E	460	460	460	460	8.817e+37 0.5	9.677e+37 0.6	1.849e+38 1.1
62	E	460	462	462	460	8.817e+37 0.5	9.692e+37 0.6	1.851e+38 1.1
63	A	462	465	465	462	4.171e+39 23.9	1.676e+37 0.1	4.188e+39 24.0
64	A	469	469	469	470	4.641e+39 26.6	3.730e+37 0.2	4.678e+39 26.8
65	E	472	472	472	472	9.424e+37 0.5	1.146e+38 0.7	2.089e+38 1.2
66	E	472	474	474	472	9.424e+37 0.5	9.580e+37 0.5	1.900e+38 1.1
67	A	474	485	485	476	1.300e+40 74.5	6.333e+36 0.0	1.300e+40 74.5
68	E	492	492	492	492	1.149e+38 0.7	1.317e+38 0.8	2.467e+38 1.4
69	E	492	495	495	492	1.149e+38 0.7	1.669e+38 1.0	2.818e+38 1.6
70	E	498	498	498	498	4.830e+37 0.3	5.118e+37 0.3	9.948e+37 0.6
71	E	498	500	500	498	4.830e+37 0.3	7.055e+37 0.4	1.189e+38 0.7
72	A	500	501	501	500	1.241e+40 71.1	2.209e+37 0.1	1.243e+40 71.2
73	A	501	504	504	505	9.393e+37 0.5	4.624e+37 0.3	1.402e+38 0.8
74	E	505	505	505	505	7.407e+37 0.4	1.041e+38 0.6	1.781e+38 1.0
75	E	505	513	513	518	7.407e+37 0.4	6.517e+37 0.4	1.392e+38 0.8
76	A	521	521	521	524	2.007e+38 1.2	3.891e+37 0.2	2.396e+38 1.4
77	E	524	524	524	524	1.516e+38 0.9	2.540e+38 1.5	4.056e+38 2.3
78	E	524	526	526	549	1.516e+38 0.9	1.732e+38 1.0	3.248e+38 1.9
79	A	551	551	551	555	1.464e+39 8.4	3.214e+36 0.0	1.467e+39 8.4
80	A	562	562	562	562	1.745e+40 100.0	7.520e+36 0.0	1.745e+40 100.0
81	E	568	568	568	568	2.404e+37 0.1	2.660e+37 0.2	5.065e+37 0.3
82	E	568	574	574	568	2.404e+37 0.1	3.952e+37 0.2	6.356e+37 0.4
83	E	593	593	593	593	3.376e+37 0.2	4.054e+37 0.2	7.430e+37 0.4
84	E	593	593	593	593	3.376e+37 0.2	3.379e+37 0.2	6.755e+37 0.4
85	E	612	612	612	612	1.475e+37 0.1	1.450e+37 0.1	2.925e+37 0.2
86	E	612	613	613	612	1.475e+37 0.1	1.783e+37 0.1	3.258e+37 0.2
87	A	617	617	617	624	2.681e+37 0.2	1.993e+37 0.1	4.674e+37 0.3
88	E	657	657	657	657	5.576e+37 0.3	6.847e+37 0.4	1.242e+38 0.7
89	E	657	657	657	657	5.576e+37 0.3	5.603e+37 0.3	1.118e+38 0.6
90	E	687	687	687	687	8.390e+37 0.5	7.459e+37 0.4	1.585e+38 0.9
91	E	687	687	687	687	8.390e+37 0.5	1.337e+38 0.8	2.176e+38 1.2
92	A	687	692	692	687	7.838e+38 4.5	1.368e+38 0.8	9.205e+38 5.3
93	A	692	693	693	692	4.671e+37 0.3	2.592e+37 0.1	7.263e+37 0.4
94	A	701	701	701	702	4.494e+37 0.3	4.560e+36 0.0	4.950e+37 0.3
95	E	702	702	702	702	1.256e+38 0.7	1.273e+38 0.7	2.528e+38 1.4
96	E	702	717	717	719	1.256e+38 0.7	2.014e+38 1.2	3.270e+38 1.9
97	E	719	719	719	719	6.446e+37 0.4	8.450e+37 0.5	1.490e+38 0.9
98	E	719	735	735	728	6.446e+37 0.4	9.291e+37 0.5	1.574e+38 0.9
99	A	738	738	738	738	8.202e+38 4.7	1.214e+38 0.7	9.417e+38 5.4
100	E	768	768	768	768	8.821e+37 0.5	1.063e+38 0.6	1.945e+38 1.1
101	E	768	769	769	768	8.821e+37 0.5	6.901e+37 0.4	1.572e+38 0.9
102	A	770	770	770	771	7.090e+37 0.4	6.649e+31 0.0	7.090e+37 0.4
103	A	902	902	902	912	8.059e+39 46.2	1.863e+38 1.1	8.245e+39 47.2
104	E	912	912	912	912	5.564e+38 3.2	6.348e+38 3.6	1.191e+39 6.8
105	E	912	916	916	920	5.564e+38 3.2	9.203e+38 5.3	1.477e+39 8.5
106	E	929	929	929	929	3.480e+38 2.0	4.803e+38 2.8	8.283e+38 4.7
107	E	929	930	930	929	3.480e+38 2.0	4.115e+38 2.4	7.596e+38 4.4
108	A	932	932	932	933	7.724e+38 4.4	1.433e+36 0.0	7.738e+38 4.4
109	E	933	933	933	933	3.591e+38 2.1	3.028e+38 1.7	6.619e+38 3.8
110	E	933	936	936	933	3.591e+38 2.1	4.754e+38 2.7	8.345e+38 4.8
111	A	936	945	945	939	6.906e+38 4.0	1.823e+37 0.1	7.088e+38 4.1
112	A	952	952	952	953	3.137e+39 18.0	1.462e+37 0.1	3.152e+39 18.1
113	E	953	953	953	953	2.339e+38 1.3	2.509e+38 1.4	4.848e+38 2.8
114	E	953	957	957	957	2.339e+38 1.3	2.009e+38 1.2	4.348e+38 2.5
115	A	957	967	967	965	1.349e+39 7.7	6.708e+38 3.8	2.020e+39 11.6
116	A	967	967	967	971	1.242e+38 0.7	1.177e+37 0.1	1.360e+38 0.8
117	E	971	971	971	971	3.536e+38 2.0	5.877e+38 3.4	9.414e+38 5.4
118	E	971	977	977	972	3.536e+38 2.0	4.007e+38 2.3	7.544e+38 4.3
119	A	977	980	980	981	3.355e+38 1.9	1.467e+38 0.8	4.822e+38 2.8
120	E	981	981	981	981	1.850e+38 1.1	1.409e+38 0.8	3.259e+38 1.9
121	E	981	998	998	1007	1.850e+38 1.1	2.410e+38 1.4	4.260e+38 2.4
122	E	1007	1007	1007	1007	2.215e+38 1.3	3.084e+38 1.8	5.298e+38 3.0
123	E	1007	1040	1040	1043	2.215e+38 1.3	3.478e+38 2.0	5.693e+38 3.3
124	E	1043	1043	1043	1043	5.511e+37 0.3	5.881e+37 0.3	1.139e+38 0.7
125	E	1043	1047	1047	1047	5.511e+37 0.3	7.627e+37 0.4	1.314e+38 0.8
126	A	1047	1086	1086	1075	1.731e+37 0.1	8.166e+36 0.0	2.548e+37 0.1

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.

Normalized

Raw

Options for intensity.

Single Crystal Raman spectra

Single crystal Raman spectrum

The Raman measurements performed on single crystals employ polarized lasers and allow for the selection of specific elements of the individual Raman tensors of the Raman-active modes.

By convention, in the following we assume a measurement as X(XZ)Z, i.e. incident laser polarized along the X axis, emergent light polarized along the Z axis. If the crystal is aligned with the xyz reference frame, we sample the α_xz element. As you rotate the crystal you can sample other entries of the Raman tensor or various linear combineations.