- Na3H(SO4)2 - Na₃H(SO₄)₂

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 ICSD database; code 35196

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		P1_21/c_1
Lattice parameters (Å):	8.6480	9.6480		9.1430
Angles (°):	90.0	108.77		90.0

Symmetry (theoretical):

Space group:	14		P1_21/c_1
Lattice parameters (Å):	8.4838	9.4020		8.8375
Angles (°):	90.00	109.04		90.00

Cell contents:

Number of atoms:	56
Number of atom types:	4
Chemical composition:	0

Atomic positions (theoretical):

S:	0.1391	0.3096	0.8565
S:	0.6327	0.3212	0.4060
Na:	0.0000	0.0000	0.0000
Na:	0.5000	0.0000	0.5000
Na:	0.7391	0.9960	0.2767
Na:	0.3831	0.1560	0.1263
O:	0.1531	0.1539	0.8724
O:	0.2605	0.3758	0.9965
O:	0.9654	0.3521	0.8534
O:	0.1596	0.3596	0.7086
O:	0.6113	0.3681	0.5550
O:	0.8143	0.3358	0.4245
O:	0.5867	0.1715	0.3719
O:	0.5369	0.4119	0.2727
H:	0.8899	0.2611	0.8871
S:	0.8609	0.8096	0.6435
S:	0.3673	0.8212	0.0940
Na:	0.0000	0.5000	0.5000
Na:	0.5000	0.5000	0.0000
Na:	0.2609	0.4960	0.2233
Na:	0.6169	0.6560	0.3737
O:	0.8469	0.6539	0.6276
O:	0.7395	0.8758	0.5035
O:	0.0346	0.8521	0.6466
O:	0.8404	0.8596	0.7914
O:	0.3887	0.8681	0.9450
O:	0.1857	0.8358	0.0755
O:	0.4133	0.6715	0.1281
O:	0.4631	0.9119	0.2273
H:	0.1101	0.7611	0.6129
S:	0.8609	0.6904	0.1435
S:	0.3673	0.6788	0.5940
Na:	0.2609	0.0040	0.7233
Na:	0.6169	0.8440	0.8737
O:	0.8469	0.8461	0.1276
O:	0.7395	0.6242	0.0035
O:	0.0346	0.6479	0.1466
O:	0.8404	0.6404	0.2914
O:	0.3887	0.6319	0.4450
O:	0.1857	0.6642	0.5755
O:	0.4133	0.8285	0.6281
O:	0.4631	0.5881	0.7273
H:	0.1101	0.7389	0.1129
S:	0.1391	0.1904	0.3565
S:	0.6327	0.1788	0.9060
Na:	0.7391	0.5040	0.7767
Na:	0.3831	0.3440	0.6263
O:	0.1531	0.3461	0.3724
O:	0.2605	0.1242	0.4965
O:	0.9654	0.1479	0.3534
O:	0.1596	0.1404	0.2086
O:	0.6113	0.1319	0.0550
O:	0.8143	0.1642	0.9245
O:	0.5867	0.3285	0.8719
O:	0.5369	0.0881	0.7727
H:	0.8899	0.2389	0.3871

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:	128
k-points
grid:	4 4 4
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:
H:	hydrogen, 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
Na:	sodium, fhi98PP : Trouiller-Martins-type, LDA Ceperley/Alder Perdew/Wang (1992), l= 2 local
S:	sulphur, 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):

S:	3.6054	-0.0820	0.0106
	0.2230	2.8991	-0.0593
	-0.0053	-0.1378	3.3253
Eig. Value:	3.6125	2.8709	3.3464
S:	3.6685	0.0232	0.0963
	-0.2417	3.0999	0.0212
	-0.0716	0.0703	3.2416
Eig. Value:	3.6888	3.0669	3.2543
Na:	0.9728	-0.0897	-0.0208
	0.1247	1.1639	0.0102
	0.0790	0.0618	1.0889
Eig. Value:	0.9655	1.1820	1.0782
Na:	1.1014	-0.0250	0.0154
	-0.0531	1.2031	-0.0105
	0.0313	-0.0272	1.1101
Eig. Value:	1.0785	1.2222	1.1138
Na:	1.0479	0.0330	0.0190
	-0.0123	1.1994	0.0190
	0.0308	-0.0403	1.1095
Eig. Value:	1.0380	1.2011	1.1178
Na:	1.1011	0.0000	0.0518
	-0.0248	1.0205	0.0148
	-0.0867	0.0009	1.0408
Eig. Value:	1.1080	1.0172	1.0371
O:	-0.9920	0.1200	0.0210
	0.0404	-1.8917	0.1164
	0.0159	0.1428	-0.9562
Eig. Value:	-0.9994	-1.9157	-0.9247
O:	-1.1920	-0.2287	-0.4219
	-0.2294	-1.0858	-0.4014
	-0.3499	-0.3484	-1.6582
Eig. Value:	-0.9765	-0.8880	-2.0716
O:	-2.7002	-0.3537	0.1883
	-0.1677	-1.0947	0.1376
	0.0494	0.1599	-0.7872
Eig. Value:	-2.7516	-1.1036	-0.7269
O:	-1.1632	-0.1605	0.4266
	-0.1769	-0.9343	0.3423
	0.3950	0.3364	-1.7373
Eig. Value:	-0.9494	-0.8083	-2.0771
O:	-1.2113	0.1503	0.4232
	0.1743	-1.0159	-0.3046
	0.4072	-0.3095	-1.7184
Eig. Value:	-0.9792	-0.9002	-2.0661
O:	-2.7525	0.5513	0.0667
	0.3664	-1.1084	-0.1121
	-0.0132	-0.1299	-0.8011
Eig. Value:	-2.8735	-1.0397	-0.7489
O:	-1.0705	-0.2602	-0.0427
	-0.1479	-1.9087	-0.2112
	-0.0077	-0.2282	-0.9701
Eig. Value:	-1.0290	-2.0025	-0.9178
O:	-1.1157	0.2452	-0.3399
	0.1994	-1.3531	0.4814
	-0.2101	0.4283	-1.5745
Eig. Value:	-0.9823	-0.9972	-2.0637
H:	1.7376	1.5010	-0.4964
	0.7496	0.9902	-0.2400
	-0.2089	-0.2433	0.3863
Eig. Value:	2.6310	0.1773	0.3057
S:	3.6054	0.0820	0.0106
	-0.2230	2.8991	0.0593
	-0.0053	0.1378	3.3253
Eig. Value:	3.6125	2.8709	3.3464
S:	3.6685	-0.0232	0.0963
	0.2417	3.0999	-0.0212
	-0.0716	-0.0703	3.2416
Eig. Value:	3.6888	3.0669	3.2543
Na:	0.9728	0.0897	-0.0208
	-0.1247	1.1639	-0.0102
	0.0790	-0.0618	1.0889
Eig. Value:	0.9655	1.1820	1.0782
Na:	1.1014	0.0250	0.0154
	0.0531	1.2031	0.0105
	0.0313	0.0272	1.1101
Eig. Value:	1.0785	1.2222	1.1138
Na:	1.0479	-0.0330	0.0190
	0.0123	1.1994	-0.0190
	0.0308	0.0403	1.1095
Eig. Value:	1.0380	1.2011	1.1178
Na:	1.1011	-0.0000	0.0518
	0.0248	1.0205	-0.0148
	-0.0867	-0.0009	1.0408
Eig. Value:	1.1080	1.0172	1.0371
O:	-0.9920	-0.1200	0.0210
	-0.0404	-1.8917	-0.1164
	0.0159	-0.1428	-0.9562
Eig. Value:	-0.9994	-1.9157	-0.9247
O:	-1.1920	0.2287	-0.4219
	0.2294	-1.0858	0.4014
	-0.3499	0.3484	-1.6582
Eig. Value:	-0.9765	-0.8880	-2.0716
O:	-2.7002	0.3537	0.1883
	0.1677	-1.0947	-0.1376
	0.0494	-0.1599	-0.7872
Eig. Value:	-2.7516	-1.1036	-0.7269
O:	-1.1632	0.1605	0.4266
	0.1769	-0.9343	-0.3423
	0.3950	-0.3364	-1.7373
Eig. Value:	-0.9494	-0.8084	-2.0771
O:	-1.2113	-0.1503	0.4232
	-0.1743	-1.0159	0.3046
	0.4072	0.3095	-1.7184
Eig. Value:	-0.9792	-0.9002	-2.0661
O:	-2.7525	-0.5513	0.0667
	-0.3664	-1.1084	0.1121
	-0.0132	0.1299	-0.8011
Eig. Value:	-2.8735	-1.0397	-0.7489
O:	-1.0705	0.2602	-0.0427
	0.1479	-1.9087	0.2112
	-0.0077	0.2282	-0.9701
Eig. Value:	-1.0290	-2.0025	-0.9178
O:	-1.1157	-0.2452	-0.3399
	-0.1994	-1.3531	-0.4814
	-0.2101	-0.4283	-1.5745
Eig. Value:	-0.9823	-0.9972	-2.0637
H:	1.7376	-1.5010	-0.4964
	-0.7496	0.9902	0.2400
	-0.2089	0.2433	0.3863
Eig. Value:	2.6310	0.1773	0.3057
S:	3.6054	-0.0820	0.0106
	0.2230	2.8991	-0.0593
	-0.0053	-0.1378	3.3253
Eig. Value:	3.6125	2.8709	3.3464
S:	3.6685	0.0232	0.0963
	-0.2417	3.0999	0.0212
	-0.0716	0.0703	3.2416
Eig. Value:	3.6888	3.0669	3.2543
Na:	1.0479	0.0330	0.0190
	-0.0123	1.1994	0.0190
	0.0308	-0.0403	1.1095
Eig. Value:	1.0380	1.2011	1.1178
Na:	1.1011	0.0000	0.0518
	-0.0248	1.0205	0.0148
	-0.0867	0.0009	1.0408
Eig. Value:	1.1080	1.0172	1.0371
O:	-0.9920	0.1200	0.0210
	0.0404	-1.8917	0.1164
	0.0159	0.1428	-0.9562
Eig. Value:	-0.9994	-1.9157	-0.9247
O:	-1.1920	-0.2287	-0.4219
	-0.2294	-1.0858	-0.4014
	-0.3499	-0.3484	-1.6582
Eig. Value:	-0.9765	-0.8880	-2.0716
O:	-2.7002	-0.3537	0.1883
	-0.1677	-1.0947	0.1376
	0.0494	0.1599	-0.7872
Eig. Value:	-2.7516	-1.1036	-0.7269
O:	-1.1632	-0.1605	0.4266
	-0.1769	-0.9343	0.3423
	0.3950	0.3364	-1.7373
Eig. Value:	-0.9494	-0.8083	-2.0771
O:	-1.2113	0.1503	0.4232
	0.1743	-1.0159	-0.3046
	0.4072	-0.3095	-1.7184
Eig. Value:	-0.9792	-0.9002	-2.0661
O:	-2.7525	0.5513	0.0667
	0.3664	-1.1084	-0.1121
	-0.0132	-0.1299	-0.8011
Eig. Value:	-2.8735	-1.0397	-0.7489
O:	-1.0705	-0.2602	-0.0427
	-0.1479	-1.9087	-0.2112
	-0.0077	-0.2282	-0.9701
Eig. Value:	-1.0290	-2.0025	-0.9178
O:	-1.1157	0.2452	-0.3399
	0.1994	-1.3531	0.4814
	-0.2101	0.4283	-1.5745
Eig. Value:	-0.9823	-0.9972	-2.0637
H:	1.7376	1.5010	-0.4964
	0.7496	0.9902	-0.2400
	-0.2089	-0.2433	0.3863
Eig. Value:	2.6310	0.1773	0.3057
S:	3.6054	0.0820	0.0106
	-0.2230	2.8991	0.0593
	-0.0053	0.1378	3.3253
Eig. Value:	3.6125	2.8709	3.3464
S:	3.6685	-0.0232	0.0963
	0.2417	3.0999	-0.0212
	-0.0716	-0.0703	3.2416
Eig. Value:	3.6888	3.0669	3.2543
Na:	1.0479	-0.0330	0.0190
	0.0123	1.1994	-0.0190
	0.0308	0.0403	1.1095
Eig. Value:	1.0380	1.2011	1.1178
Na:	1.1011	-0.0000	0.0518
	0.0248	1.0205	-0.0148
	-0.0867	-0.0009	1.0408
Eig. Value:	1.1080	1.0172	1.0371
O:	-0.9920	-0.1200	0.0210
	-0.0404	-1.8917	-0.1164
	0.0159	-0.1428	-0.9562
Eig. Value:	-0.9994	-1.9157	-0.9247
O:	-1.1920	0.2287	-0.4219
	0.2294	-1.0858	0.4014
	-0.3499	0.3484	-1.6582
Eig. Value:	-0.9765	-0.8880	-2.0716
O:	-2.7002	0.3537	0.1883
	0.1677	-1.0947	-0.1376
	0.0494	-0.1599	-0.7872
Eig. Value:	-2.7516	-1.1036	-0.7269
O:	-1.1632	0.1605	0.4266
	0.1769	-0.9343	-0.3423
	0.3950	-0.3364	-1.7373
Eig. Value:	-0.9494	-0.8084	-2.0771
O:	-1.2113	-0.1503	0.4232
	-0.1743	-1.0159	0.3046
	0.4072	0.3095	-1.7184
Eig. Value:	-0.9792	-0.9002	-2.0661
O:	-2.7525	-0.5513	0.0667
	-0.3664	-1.1084	0.1121
	-0.0132	0.1299	-0.8011
Eig. Value:	-2.8735	-1.0397	-0.7489
O:	-1.0705	0.2602	-0.0427
	0.1479	-1.9087	0.2112
	-0.0077	0.2282	-0.9701
Eig. Value:	-1.0290	-2.0025	-0.9178
O:	-1.1157	-0.2452	-0.3399
	-0.1994	-1.3531	-0.4814
	-0.2101	-0.4283	-1.5745
Eig. Value:	-0.9823	-0.9972	-2.0637
H:	1.7376	-1.5010	-0.4964
	-0.7496	0.9902	0.2400
	-0.2089	0.2433	0.3863
Eig. Value:	2.6310	0.1773	0.3057

Atom type

Dielectric tensors:

	X	Y	Z
Ɛ_∞:	2.2860	0.0000	0.0000
	0.0000	2.1847	0.0000
	0.0000	0.0000	2.1841
Eig. Value:	2.2860	2.1847	2.1841
Refractive index (N):	1.5119	0.0000	0.0000
	0.0000	1.4781	0.0000
	0.0000	0.0000	1.4779
Eig. Value:	1.5119	1.4781	1.4779
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	Bg	48	48	48	48	3.760e+37 0.0	6.110e+37 0.1	9.869e+37 0.1
5	Bu	52	52	52	52
6	Au	56	56	56	56	9.078e+36 0.0	1.190e+36 0.0	1.027e+37 0.0
7	Ag	56	56	56	56	2.358e+37 0.0	3.090e+36 0.0	2.667e+37 0.0
8	Au	79	79	79	79
9	Bg	79	79	79	79	1.842e+38 0.2	1.987e+38 0.2	3.829e+38 0.4
10	Ag	80	80	80	80	7.281e+37 0.1	4.397e+37 0.0	1.168e+38 0.1
11	Ag	82	82	82	82	9.953e+37 0.1	8.941e+37 0.1	1.889e+38 0.2
12	Au	83	83	86	83
13	Bu	86	86	88	87
14	Bu	88	89	89	90
15	Bu	91	93	91	94
16	Au	97	97	99	97
17	Ag	102	102	102	102	4.889e+38 0.5	4.141e+38 0.4	9.030e+38 1.0
18	Bg	102	102	102	102	3.776e+37 0.0	6.320e+37 0.1	1.010e+38 0.1
19	Bu	103	104	103	104
20	Ag	104	104	104	104	4.449e+38 0.5	3.348e+38 0.4	7.797e+38 0.8
21	Bu	104	105	104	105
22	Bg	105	105	105	105	2.046e+38 0.2	3.404e+38 0.4	5.450e+38 0.6
23	Au	105	108	105	108
24	Au	108	108	108	111
25	Bg	113	113	113	113	1.933e+37 0.0	2.123e+37 0.0	4.056e+37 0.0
26	Au	113	113	116	113
27	Ag	116	116	117	116	7.755e+37 0.1	8.299e+37 0.1	1.605e+38 0.2
28	Bu	117	117	117	119
29	Bg	119	119	119	119	6.259e+37 0.1	7.197e+37 0.1	1.346e+38 0.1
30	Au	119	119	124	120
31	Ag	124	124	127	124	4.176e+38 0.4	2.031e+38 0.2	6.207e+38 0.7
32	Au	128	128	128	128
33	Bu	130	131	130	130
34	Bg	131	132	131	131	7.856e+36 0.0	1.080e+37 0.0	1.866e+37 0.0
35	Ag	132	132	132	132	3.204e+38 0.3	7.049e+37 0.1	3.909e+38 0.4
36	Bu	134	134	134	134
37	Au	134	134	134	134
38	Bg	135	135	135	135	8.574e+37 0.1	1.399e+38 0.2	2.256e+38 0.2
39	Ag	135	135	135	135	2.079e+38 0.2	1.094e+37 0.0	2.189e+38 0.2
40	Au	138	138	138	138
41	Bu	138	139	139	139
42	Ag	139	140	139	139	7.751e+37 0.1	5.581e+37 0.1	1.333e+38 0.1
43	Bg	143	143	143	143	7.332e+37 0.1	1.129e+38 0.1	1.862e+38 0.2
44	Au	144	144	144	144
45	Bu	155	155	155	155
46	Ag	155	155	155	155	8.787e+37 0.1	9.617e+36 0.0	9.749e+37 0.1
47	Bg	158	158	158	158	4.103e+37 0.0	5.642e+37 0.1	9.745e+37 0.1
48	Au	160	160	162	160
49	Bu	170	171	170	170
50	Bg	172	172	172	172	2.137e+37 0.0	3.606e+37 0.0	5.743e+37 0.1
51	Au	181	181	181	181
52	Ag	181	181	181	181	4.850e+38 0.5	5.972e+37 0.1	5.447e+38 0.6
53	Bu	191	192	191	192
54	Ag	192	192	192	194	8.096e+38 0.9	3.620e+38 0.4	1.172e+39 1.3
55	Bu	195	195	195	195
56	Au	195	195	195	195
57	Bg	196	196	196	196	2.401e+38 0.3	4.046e+38 0.4	6.447e+38 0.7
58	Bg	202	202	202	202	9.629e+37 0.1	1.265e+38 0.1	2.228e+38 0.2
59	Au	203	203	204	203
60	Bu	204	206	204	206
61	Au	211	211	211	211
62	Bg	211	211	213	211	5.526e+36 0.0	9.324e+36 0.0	1.485e+37 0.0
63	Ag	213	213	214	213	2.477e+38 0.3	1.269e+38 0.1	3.747e+38 0.4
64	Bu	214	215	215	214
65	Bg	215	217	217	215	1.009e+38 0.1	1.387e+38 0.1	2.396e+38 0.3
66	Ag	217	218	219	217	1.251e+38 0.1	8.484e+37 0.1	2.099e+38 0.2
67	Au	219	219	225	219
68	Bu	225	226	229	229
69	Ag	229	229	232	232	2.001e+37 0.0	2.262e+37 0.0	4.262e+37 0.0
70	Bg	232	232	236	238	4.590e+38 0.5	5.113e+38 0.5	9.704e+38 1.0
71	Au	238	238	239	239
72	Bu	239	239	239	239
73	Au	239	239	251	251
74	Bg	251	251	254	252	2.062e+38 0.2	2.704e+38 0.3	4.767e+38 0.5
75	Bu	267	269	267	269
76	Bu	269	271	269	271
77	Ag	271	279	271	278	6.298e+37 0.1	4.757e+36 0.0	6.773e+37 0.1
78	Au	279	290	281	279
79	Bu	322	325	322	323
80	Au	325	325	331	325
81	Ag	331	331	331	331	3.543e+39 3.8	1.186e+39 1.3	4.729e+39 5.1
82	Bu	342	342	342	343
83	Bg	347	347	347	347	3.185e+39 3.4	4.608e+39 5.0	7.793e+39 8.4
84	Au	347	347	351	347
85	Au	424	424	424	424
86	Bg	425	425	425	425	1.708e+39 1.8	2.500e+39 2.7	4.209e+39 4.5
87	Bu	426	426	426	426
88	Ag	426	426	426	426	2.089e+39 2.2	2.808e+39 3.0	4.897e+39 5.3
89	Bu	433	433	433	433
90	Bg	434	434	434	434	1.046e+39 1.1	1.698e+39 1.8	2.744e+39 3.0
91	Au	434	434	435	434
92	Ag	435	435	435	435	3.124e+38 0.3	3.956e+38 0.4	7.080e+38 0.8
93	Ag	447	447	447	447	1.907e+38 0.2	6.436e+37 0.1	2.551e+38 0.3
94	Au	448	448	448	448
95	Bu	448	449	449	448
96	Bg	451	451	451	451	3.752e+37 0.0	4.059e+37 0.0	7.811e+37 0.1
97	Bg	491	491	491	491	3.947e+38 0.4	6.167e+38 0.7	1.011e+39 1.1
98	Au	500	500	502	500
99	Ag	502	502	504	502	2.429e+39 2.6	1.655e+39 1.8	4.083e+39 4.4
100	Bu	509	523	509	510
101	Bg	523	523	523	523	1.271e+38 0.1	2.101e+38 0.2	3.372e+38 0.4
102	Au	524	524	525	524
103	Bu	529	532	529	529
104	Ag	532	579	532	532	5.629e+39 6.1	1.761e+39 1.9	7.390e+39 7.9
105	Ag	580	580	580	580	6.815e+38 0.7	6.115e+38 0.7	1.293e+39 1.4
106	Bu	582	586	582	584
107	Au	586	587	587	586
108	Bg	587	588	588	587	1.816e+39 2.0	2.256e+39 2.4	4.072e+39 4.4
109	Ag	588	590	589	588	1.484e+39 1.6	2.038e+39 2.2	3.523e+39 3.8
110	Bu	590	593	590	592
111	Au	593	598	595	593
112	Bg	598	598	598	598	1.286e+39 1.4	1.582e+39 1.7	2.868e+39 3.1
113	Bu	601	602	601	602
114	Ag	602	605	602	605	2.721e+38 0.3	1.753e+38 0.2	4.474e+38 0.5
115	Bg	605	607	605	607	9.817e+37 0.1	1.572e+38 0.2	2.554e+38 0.3
116	Au	607	614	608	610
117	Au	623	623	624	623
118	Ag	624	624	624	624	2.765e+39 3.0	1.988e+39 2.1	4.753e+39 5.1
119	Bg	625	625	625	625	3.804e+38 0.4	5.445e+38 0.6	9.249e+38 1.0
120	Bu	625	628	625	626
121	Ag	699	699	699	699	7.382e+39 7.9	1.710e+39 1.8	9.092e+39 9.8
122	Bg	700	700	700	700	5.152e+38 0.6	5.538e+38 0.6	1.069e+39 1.1
123	Au	700	700	702	700
124	Bu	710	712	710	710
125	Bg	801	801	801	801	6.703e+38 0.7	1.054e+39 1.1	1.724e+39 1.9
126	Au	817	817	828	817
127	Ag	828	828	829	828	4.651e+39 5.0	2.162e+38 0.2	4.867e+39 5.2
128	Bu	830	962	830	831
129	Bu	966	968	966	967
130	Bg	968	969	968	968	4.950e+37 0.1	8.219e+37 0.1	1.317e+38 0.1
131	Au	969	969	969	969
132	Ag	969	974	970	969	2.059e+40 22.1	7.743e+37 0.1	2.067e+40 22.2
133	Ag	974	975	974	974	7.583e+39 8.2	5.930e+37 0.1	7.642e+39 8.2
134	Bu	975	981	975	979
135	Bg	981	986	981	981	3.432e+37 0.0	3.695e+37 0.0	7.127e+37 0.1
136	Au	986	1005	986	986
137	Bg	1005	1005	1005	1005	1.058e+38 0.1	1.348e+38 0.1	2.406e+38 0.3
138	Bu	1006	1007	1006	1006
139	Au	1007	1008	1007	1007
140	Ag	1008	1076	1008	1008	9.289e+40 99.9	9.660e+37 0.1	9.299e+40 100.0
141	Au	1101	1101	1104	1101
142	Bg	1108	1108	1108	1108	2.783e+38 0.3	2.957e+38 0.3	5.741e+38 0.6
143	Ag	1114	1114	1114	1114	9.235e+39 9.9	2.930e+39 3.2	1.216e+40 13.1
144	Bu	1115	1120	1115	1115
145	Ag	1144	1144	1144	1144	8.328e+38 0.9	4.442e+38 0.5	1.277e+39 1.4
146	Bg	1147	1147	1147	1147	1.907e+39 2.1	2.172e+39 2.3	4.080e+39 4.4
147	Bu	1148	1150	1148	1150
148	Au	1150	1154	1150	1151
149	Au	1157	1157	1157	1157
150	Ag	1157	1157	1176	1157	9.762e+39 10.5	2.959e+39 3.2	1.272e+40 13.7
151	Bu	1176	1177	1179	1177
152	Bu	1179	1188	1189	1189
153	Ag	1189	1189	1197	1197	1.237e+39 1.3	1.215e+39 1.3	2.453e+39 2.6
154	Ag	1197	1197	1201	1201	2.900e+39 3.1	3.394e+39 3.7	6.295e+39 6.8
155	Bg	1201	1201	1203	1201	6.660e+38 0.7	1.023e+39 1.1	1.689e+39 1.8
156	Bu	1203	1205	1210	1214
157	Au	1214	1214	1219	1234
158	Bg	1234	1234	1234	1238	2.784e+38 0.3	3.469e+38 0.4	6.253e+38 0.7
159	Bg	1238	1238	1238	1238	5.050e+38 0.5	8.316e+38 0.9	1.337e+39 1.4
160	Au	1238	1238	1243	1258
161	Bu	1427	1429	1427	1429
162	Ag	1429	1433	1429	1429	1.394e+39 1.5	3.607e+38 0.4	1.755e+39 1.9
163	Bg	1433	1440	1433	1433	5.951e+37 0.1	9.660e+37 0.1	1.561e+38 0.2
164	Au	1440	1472	1447	1440
165	Bu	1540	1546	1540	1546
166	Ag	1546	1557	1546	1548	8.320e+38 0.9	2.681e+38 0.3	1.100e+39 1.2
167	Au	1557	1607	1607	1557
168	Bg	1607	1621	1619	1607	1.477e+38 0.2	2.486e+38 0.3	3.963e+38 0.4

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.