- JARANDOLITE - CaB₃O₄(OH)₃

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):	8.3860	8.1420		7.2490
Angles (°):	90	98.33		90

Symmetry (theoretical):

Space group:	14		P2_1/a
Lattice parameters (Å):	8.4383	8.0585		7.2615
Angles (°):	90	97.34		90

Cell contents:

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

Atomic positions (theoretical):

Ca:	0.8854	0.2088	0.0710
B:	0.6660	0.0365	0.3120
B:	0.1160	0.1502	0.7799
B:	0.2179	0.1934	0.4844
O:	0.6159	0.2190	0.9200
O:	0.2576	0.0490	0.8291
O:	0.7382	0.2047	0.3389
O:	0.4947	0.0519	0.2495
O:	0.9712	0.0443	0.7979
O:	0.1087	0.2256	0.5998
O:	0.3092	0.0527	0.5084
H:	0.4313	0.0474	0.3591
H:	0.8926	0.0455	0.6869
H:	0.5755	0.1107	0.8583
Ca:	0.6146	0.7088	0.9290
B:	0.8340	0.5365	0.6880
B:	0.3840	0.6502	0.2201
B:	0.2821	0.6934	0.5156
O:	0.8841	0.7190	0.0800
O:	0.2424	0.5490	0.1709
O:	0.7618	0.7047	0.6611
O:	0.0053	0.5519	0.7505
O:	0.5288	0.5443	0.2021
O:	0.3913	0.7256	0.4002
O:	0.1908	0.5527	0.4916
H:	0.0687	0.5474	0.6409
H:	0.6074	0.5455	0.3131
H:	0.9245	0.6107	0.1417
Ca:	0.1146	0.7912	0.9290
B:	0.3340	0.9635	0.6880
B:	0.8840	0.8498	0.2201
B:	0.7821	0.8066	0.5156
O:	0.3841	0.7810	0.0800
O:	0.7424	0.9510	0.1709
O:	0.2618	0.7953	0.6611
O:	0.5053	0.9481	0.7505
O:	0.0288	0.9557	0.2021
O:	0.8913	0.7744	0.4002
O:	0.6908	0.9473	0.4916
H:	0.5687	0.9526	0.6409
H:	0.1074	0.9545	0.3131
H:	0.4245	0.8893	0.1417
Ca:	0.3854	0.2912	0.0710
B:	0.1660	0.4635	0.3120
B:	0.6160	0.3498	0.7799
B:	0.7179	0.3066	0.4844
O:	0.1159	0.2810	0.9200
O:	0.7576	0.4510	0.8291
O:	0.2382	0.2953	0.3389
O:	0.9947	0.4481	0.2495
O:	0.4712	0.4557	0.7979
O:	0.6087	0.2744	0.5998
O:	0.8092	0.4473	0.5084
H:	0.9313	0.4526	0.3591
H:	0.3926	0.4545	0.6869
H:	0.0755	0.3893	0.8583

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:	112
k-points
grid:	4 1 1
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:
Ca:	calcium, fhi98PP : Trouiller-Martins-type, LDA Ceperley/Alder Perdew/Wang (1992), l= 0 local
B:	boron, fhi98PP : Trouiller-Martins-type, LDA Ceperley/Alder Perdew/Wang (1992), l= 2 local
O:	oxygen, fhi98PP : Trouiller-Martins-type, GGA Perdew/Burke/Ernzerhof (1996), l= 2 local
H:	hydrogen, 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):

Ca:	2.2424	0.0699	-0.1223
	0.0444	2.1936	-0.0747
	-0.0916	-0.1495	2.4560
Eig. Value:	2.1997	2.1471	2.5451
B:	2.3324	-0.2026	0.0445
	0.0760	2.5408	-0.0169
	0.0896	0.1522	2.1156
Eig. Value:	2.3435	2.5638	2.0815
B:	2.3125	0.0140	-0.3149
	-0.0924	2.1951	0.0508
	-0.1903	0.0043	2.0883
Eig. Value:	2.4847	2.1872	1.9240
B:	1.7996	-0.5736	-0.5649
	-0.4677	2.3407	-0.8462
	-0.7576	-0.5870	2.0002
Eig. Value:	0.7555	2.4780	2.9069
O:	-1.2856	-0.2403	0.0684
	-0.1790	-1.8276	0.1811
	0.0048	0.1471	-1.5562
Eig. Value:	-1.2129	-1.9673	-1.4893
O:	-1.7904	0.4747	0.2139
	0.4733	-1.6015	-0.1378
	0.1990	-0.1436	-1.4136
Eig. Value:	-2.2531	-1.2091	-1.3433
O:	-1.1311	-0.1405	0.1934
	-0.1798	-2.2131	-0.7880
	0.2083	-0.6738	-1.6970
Eig. Value:	-0.8979	-2.7303	-1.4131
O:	-1.9923	-0.0342	-0.0051
	-0.0537	-1.3961	-0.1586
	-0.0628	-0.0901	-1.3208
Eig. Value:	-1.9984	-1.4823	-1.2285
O:	-1.6159	-0.3170	0.0465
	-0.2745	-1.2984	-0.0524
	0.0055	-0.0552	-1.0619
Eig. Value:	-1.7929	-1.1582	-1.0251
O:	-1.4517	0.1005	0.6610
	0.0926	-1.1163	0.2866
	0.6662	0.2525	-1.9605
Eig. Value:	-0.8092	-1.2807	-2.4385
O:	-1.4418	0.4651	0.1018
	0.4531	-1.8874	0.4880
	0.1755	0.3779	-1.5474
Eig. Value:	-0.9330	-2.3064	-1.6372
H:	1.0332	0.0024	-0.6553
	-0.0931	0.4057	0.0936
	-0.5821	0.0231	0.8350
Eig. Value:	1.5652	0.4035	0.3052
H:	0.5330	0.0861	0.1494
	0.0682	0.4409	0.1035
	0.1634	0.1045	0.4572
Eig. Value:	0.7139	0.3983	0.3189
H:	0.4558	0.3967	0.1837
	0.3260	1.2236	0.4386
	0.1721	0.4373	0.6052
Eig. Value:	0.3123	1.5931	0.3792
Ca:	2.2424	-0.0699	-0.1223
	-0.0444	2.1936	0.0747
	-0.0916	0.1495	2.4560
Eig. Value:	2.1997	2.1471	2.5451
B:	2.3324	0.2026	0.0445
	-0.0760	2.5408	0.0169
	0.0896	-0.1522	2.1156
Eig. Value:	2.3435	2.5638	2.0815
B:	2.3125	-0.0140	-0.3149
	0.0924	2.1951	-0.0508
	-0.1903	-0.0043	2.0883
Eig. Value:	2.4847	2.1872	1.9240
B:	1.7996	0.5736	-0.5649
	0.4677	2.3407	0.8462
	-0.7576	0.5870	2.0002
Eig. Value:	0.7555	2.4780	2.9069
O:	-1.2856	0.2403	0.0684
	0.1790	-1.8276	-0.1811
	0.0048	-0.1471	-1.5562
Eig. Value:	-1.2129	-1.9673	-1.4893
O:	-1.7904	-0.4747	0.2139
	-0.4733	-1.6015	0.1378
	0.1990	0.1436	-1.4136
Eig. Value:	-2.2531	-1.2091	-1.3433
O:	-1.1311	0.1405	0.1934
	0.1798	-2.2131	0.7880
	0.2083	0.6738	-1.6970
Eig. Value:	-0.8979	-2.7303	-1.4131
O:	-1.9923	0.0342	-0.0051
	0.0537	-1.3961	0.1586
	-0.0628	0.0901	-1.3208
Eig. Value:	-1.9984	-1.4823	-1.2285
O:	-1.6159	0.3170	0.0465
	0.2745	-1.2984	0.0524
	0.0055	0.0552	-1.0619
Eig. Value:	-1.7929	-1.1582	-1.0251
O:	-1.4517	-0.1005	0.6610
	-0.0926	-1.1163	-0.2866
	0.6662	-0.2525	-1.9605
Eig. Value:	-0.8092	-1.2807	-2.4385
O:	-1.4418	-0.4651	0.1018
	-0.4531	-1.8874	-0.4880
	0.1755	-0.3779	-1.5474
Eig. Value:	-0.9330	-2.3064	-1.6372
H:	1.0332	-0.0024	-0.6553
	0.0931	0.4057	-0.0936
	-0.5821	-0.0231	0.8350
Eig. Value:	1.5652	0.4035	0.3052
H:	0.5330	-0.0861	0.1494
	-0.0682	0.4409	-0.1035
	0.1634	-0.1045	0.4572
Eig. Value:	0.7139	0.3983	0.3189
H:	0.4558	-0.3967	0.1837
	-0.3260	1.2236	-0.4386
	0.1721	-0.4373	0.6052
Eig. Value:	0.3123	1.5931	0.3792
Ca:	2.2424	0.0699	-0.1223
	0.0444	2.1936	-0.0747
	-0.0916	-0.1495	2.4560
Eig. Value:	2.1997	2.1471	2.5451
B:	2.3324	-0.2026	0.0445
	0.0760	2.5408	-0.0169
	0.0896	0.1522	2.1156
Eig. Value:	2.3435	2.5638	2.0815
B:	2.3125	0.0140	-0.3149
	-0.0924	2.1951	0.0508
	-0.1903	0.0043	2.0883
Eig. Value:	2.4847	2.1872	1.9240
B:	1.7996	-0.5736	-0.5649
	-0.4677	2.3407	-0.8462
	-0.7576	-0.5870	2.0002
Eig. Value:	0.7555	2.4780	2.9069
O:	-1.2856	-0.2403	0.0684
	-0.1790	-1.8276	0.1811
	0.0048	0.1471	-1.5562
Eig. Value:	-1.2129	-1.9673	-1.4893
O:	-1.7904	0.4747	0.2139
	0.4733	-1.6015	-0.1378
	0.1990	-0.1436	-1.4136
Eig. Value:	-2.2531	-1.2091	-1.3433
O:	-1.1311	-0.1405	0.1934
	-0.1798	-2.2131	-0.7880
	0.2083	-0.6738	-1.6970
Eig. Value:	-0.8979	-2.7303	-1.4131
O:	-1.9923	-0.0342	-0.0051
	-0.0537	-1.3961	-0.1586
	-0.0628	-0.0901	-1.3208
Eig. Value:	-1.9984	-1.4823	-1.2285
O:	-1.6159	-0.3170	0.0465
	-0.2745	-1.2984	-0.0524
	0.0055	-0.0552	-1.0619
Eig. Value:	-1.7929	-1.1582	-1.0251
O:	-1.4517	0.1005	0.6610
	0.0926	-1.1163	0.2866
	0.6662	0.2525	-1.9605
Eig. Value:	-0.8092	-1.2807	-2.4385
O:	-1.4418	0.4651	0.1018
	0.4531	-1.8874	0.4880
	0.1755	0.3779	-1.5474
Eig. Value:	-0.9330	-2.3064	-1.6372
H:	1.0332	0.0024	-0.6553
	-0.0931	0.4057	0.0936
	-0.5821	0.0231	0.8350
Eig. Value:	1.5652	0.4035	0.3052
H:	0.5330	0.0861	0.1494
	0.0682	0.4409	0.1035
	0.1634	0.1045	0.4572
Eig. Value:	0.7139	0.3983	0.3189
H:	0.4558	0.3967	0.1837
	0.3260	1.2236	0.4386
	0.1721	0.4373	0.6052
Eig. Value:	0.3123	1.5931	0.3792
Ca:	2.2424	-0.0699	-0.1223
	-0.0444	2.1936	0.0747
	-0.0916	0.1495	2.4560
Eig. Value:	2.1997	2.1471	2.5451
B:	2.3324	0.2026	0.0445
	-0.0760	2.5408	0.0169
	0.0896	-0.1522	2.1156
Eig. Value:	2.3435	2.5638	2.0815
B:	2.3125	-0.0140	-0.3149
	0.0924	2.1951	-0.0508
	-0.1903	-0.0043	2.0883
Eig. Value:	2.4847	2.1872	1.9240
B:	1.7996	0.5736	-0.5649
	0.4677	2.3407	0.8462
	-0.7576	0.5870	2.0002
Eig. Value:	0.7555	2.4780	2.9069
O:	-1.2856	0.2403	0.0684
	0.1790	-1.8276	-0.1811
	0.0048	-0.1471	-1.5562
Eig. Value:	-1.2129	-1.9673	-1.4893
O:	-1.7904	-0.4747	0.2139
	-0.4733	-1.6015	0.1378
	0.1990	0.1436	-1.4136
Eig. Value:	-2.2531	-1.2091	-1.3433
O:	-1.1311	0.1405	0.1934
	0.1798	-2.2131	0.7880
	0.2083	0.6738	-1.6970
Eig. Value:	-0.8979	-2.7303	-1.4131
O:	-1.9923	0.0342	-0.0051
	0.0537	-1.3961	0.1586
	-0.0628	0.0901	-1.3208
Eig. Value:	-1.9984	-1.4823	-1.2285
O:	-1.6159	0.3170	0.0465
	0.2745	-1.2984	0.0524
	0.0055	0.0552	-1.0619
Eig. Value:	-1.7929	-1.1582	-1.0251
O:	-1.4517	-0.1005	0.6610
	-0.0926	-1.1163	-0.2866
	0.6662	-0.2525	-1.9605
Eig. Value:	-0.8092	-1.2807	-2.4385
O:	-1.4418	-0.4651	0.1018
	-0.4531	-1.8874	-0.4880
	0.1755	-0.3779	-1.5474
Eig. Value:	-0.9330	-2.3064	-1.6372
H:	1.0332	-0.0024	-0.6553
	0.0931	0.4057	-0.0936
	-0.5821	-0.0231	0.8350
Eig. Value:	1.5652	0.4035	0.3052
H:	0.5330	-0.0861	0.1494
	-0.0682	0.4409	-0.1035
	0.1634	-0.1045	0.4572
Eig. Value:	0.7139	0.3983	0.3189
H:	0.4558	-0.3967	0.1837
	-0.3260	1.2236	-0.4386
	0.1721	-0.4373	0.6052
Eig. Value:	0.3123	1.5931	0.3792

Atom type

Dielectric tensors:

	X	Y	Z
Ɛ_∞:	2.6259	0.0000	0.0000
	0.0000	2.6512	0.0000
	0.0000	0.0000	2.6311
Eig. Value:	2.6259	2.6512	2.6311
Refractive index (N):	1.6204	0.0000	0.0000
	0.0000	1.6282	0.0000
	0.0000	0.0000	1.6221
Eig. Value:	1.6204	1.6282	1.6221
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	Ag	94	94	94	94	2.603e+38 0.3	1.771e+38 0.2	4.374e+38 0.5
5	Au	110	110	110	110
6	Bg	113	113	113	113	2.358e+37 0.0	3.242e+37 0.0	5.600e+37 0.1
7	Au	119	119	120	119
8	Ag	120	120	128	120	6.721e+38 0.8	1.513e+38 0.2	8.234e+38 1.0
9	Bg	128	128	128	128	2.968e+38 0.4	3.323e+38 0.4	6.291e+38 0.8
10	Bu	134	140	134	138
11	Ag	140	141	140	140	1.321e+38 0.2	9.001e+37 0.1	2.222e+38 0.3
12	Bu	145	145	145	146
13	Bg	148	148	148	148	4.814e+38 0.6	5.131e+38 0.6	9.946e+38 1.2
14	Au	154	154	154	154
15	Bu	163	163	163	163
16	Ag	163	168	163	163	1.180e+38 0.1	1.032e+38 0.1	2.212e+38 0.3
17	Bg	168	168	168	168	4.020e+38 0.5	4.378e+38 0.5	8.399e+38 1.1
18	Au	173	173	177	173
19	Ag	180	180	180	180	3.319e+38 0.4	3.233e+37 0.0	3.643e+38 0.5
20	Bg	190	190	190	190	5.171e+38 0.6	7.110e+38 0.9	1.228e+39 1.5
21	Ag	193	193	193	193	4.654e+38 0.6	3.836e+38 0.5	8.490e+38 1.1
22	Au	198	198	198	198
23	Au	199	199	201	199
24	Bg	201	201	202	201	2.359e+38 0.3	2.961e+38 0.4	5.320e+38 0.7
25	Ag	202	202	202	202	4.369e+38 0.5	6.861e+37 0.1	5.055e+38 0.6
26	Bu	203	205	203	203
27	Bg	217	217	217	217	6.559e+38 0.8	8.530e+38 1.1	1.509e+39 1.9
28	Ag	222	222	222	222	1.438e+39 1.8	2.685e+38 0.3	1.707e+39 2.1
29	Bu	222	222	222	224
30	Au	225	225	230	225
31	Au	233	233	235	233
32	Bg	235	235	237	235	1.993e+38 0.2	2.292e+38 0.3	4.286e+38 0.5
33	Bu	238	238	238	244
34	Bg	244	244	244	249	1.357e+39 1.7	2.037e+39 2.5	3.393e+39 4.2
35	Ag	249	249	249	261	8.075e+38 1.0	3.689e+38 0.5	1.176e+39 1.5
36	Au	261	261	266	261
37	Bu	266	269	267	269
38	Bg	269	275	269	275	5.941e+38 0.7	7.872e+38 1.0	1.381e+39 1.7
39	Ag	275	275	275	276	4.887e+38 0.6	1.065e+38 0.1	5.952e+38 0.7
40	Au	294	294	302	294
41	Bu	303	308	303	320
42	Bu	328	328	328	330
43	Ag	330	330	330	330	1.995e+39 2.5	5.738e+38 0.7	2.569e+39 3.2
44	Bg	340	340	340	340	4.393e+38 0.5	5.681e+38 0.7	1.007e+39 1.3
45	Ag	351	351	351	351	1.139e+39 1.4	6.949e+38 0.9	1.834e+39 2.3
46	Bg	364	364	364	364	2.852e+38 0.4	3.072e+38 0.4	5.923e+38 0.7
47	Bu	365	366	365	366
48	Au	369	369	370	369
49	Bu	379	381	379	379
50	Bg	385	385	385	385	3.773e+37 0.0	5.188e+37 0.1	8.960e+37 0.1
51	Bu	385	386	385	385
52	Au	386	391	386	386
53	Ag	391	394	391	391	2.313e+39 2.9	2.621e+39 3.3	4.934e+39 6.2
54	Bg	394	394	394	394	1.125e+39 1.4	1.306e+39 1.6	2.430e+39 3.0
55	Ag	401	401	401	401	1.172e+39 1.5	3.604e+38 0.5	1.532e+39 1.9
56	Bu	408	409	408	408
57	Ag	414	414	414	414	2.306e+39 2.9	3.636e+38 0.5	2.669e+39 3.3
58	Au	418	418	418	418
59	Bg	435	435	435	435	2.690e+38 0.3	3.086e+38 0.4	5.776e+38 0.7
60	Au	455	455	459	455
61	Au	473	473	474	473
62	Ag	475	475	475	475	5.982e+38 0.7	1.433e+38 0.2	7.415e+38 0.9
63	Bg	494	494	494	494	1.232e+37 0.0	1.904e+37 0.0	3.136e+37 0.0
64	Bu	495	495	495	495
65	Au	504	504	504	504
66	Ag	512	512	512	512	7.303e+38 0.9	2.883e+37 0.0	7.591e+38 0.9
67	Ag	517	517	517	517	8.320e+38 1.0	3.905e+38 0.5	1.222e+39 1.5
68	Bu	523	525	523	524
69	Bg	525	525	525	525	4.162e+38 0.5	4.561e+38 0.6	8.722e+38 1.1
70	Au	531	531	534	531
71	Bg	551	551	551	551	1.845e+38 0.2	2.960e+38 0.4	4.806e+38 0.6
72	Bg	558	558	558	558	4.215e+38 0.5	6.091e+38 0.8	1.031e+39 1.3
73	Bu	558	559	558	558
74	Au	562	562	564	562
75	Ag	564	564	564	564	1.896e+39 2.4	2.183e+38 0.3	2.114e+39 2.6
76	Au	574	574	576	574
77	Ag	576	576	577	576	7.493e+39 9.4	5.767e+38 0.7	8.069e+39 10.1
78	Bu	577	577	586	577
79	Bg	589	589	589	589	1.308e+37 0.0	1.405e+37 0.0	2.713e+37 0.0
80	Bu	596	597	596	596
81	Ag	601	601	601	601	6.961e+39 8.7	2.307e+38 0.3	7.191e+39 9.0
82	Au	601	601	602	601
83	Bu	619	619	619	619
84	Bg	626	626	626	626	1.121e+39 1.4	1.436e+39 1.8	2.557e+39 3.2
85	Bg	673	673	673	673	1.002e+38 0.1	1.448e+38 0.2	2.450e+38 0.3
86	Bu	676	676	676	677
87	Ag	682	682	682	682	6.196e+39 7.7	2.061e+38 0.3	6.403e+39 8.0
88	Au	683	683	683	683
89	Bu	683	691	684	683
90	Bg	693	693	693	693	3.082e+38 0.4	3.380e+38 0.4	6.462e+38 0.8
91	Au	698	698	698	698
92	Ag	712	712	712	712	7.017e+39 8.8	5.951e+38 0.7	7.612e+39 9.5
93	Bg	720	720	720	720	6.273e+37 0.1	1.013e+38 0.1	1.640e+38 0.2
94	Ag	732	732	732	732	1.031e+40 12.9	7.965e+38 1.0	1.111e+40 13.9
95	Bu	738	738	738	739
96	Au	741	741	742	741
97	Bu	765	766	765	765
98	Bg	766	768	766	766	5.140e+38 0.6	5.590e+38 0.7	1.073e+39 1.3
99	Ag	788	788	788	788	7.570e+38 0.9	6.500e+38 0.8	1.407e+39 1.8
100	Au	791	791	791	791
101	Bu	856	861	856	863
102	Ag	865	865	865	865	4.018e+38 0.5	3.271e+38 0.4	7.289e+38 0.9
103	Au	866	866	869	866	1.049e+36 0.0	7.234e+35 0.0	1.772e+36 0.0
104	Bg	869	869	878	869	2.013e+38 0.3	3.216e+38 0.4	5.229e+38 0.7
105	Bg	878	878	880	878	1.778e+38 0.2	2.050e+38 0.3	3.827e+38 0.5
106	Ag	880	880	887	880	1.947e+38 0.2	1.380e+38 0.2	3.328e+38 0.4
107	Au	888	888	889	888
108	Ag	889	889	890	889	1.060e+39 1.3	1.374e+39 1.7	2.434e+39 3.0
109	Bu	890	891	894	890
110	Bu	894	901	895	895
111	Bg	901	908	901	901	1.451e+39 1.8	1.550e+39 1.9	3.001e+39 3.8
112	Ag	909	909	909	909	9.539e+38 1.2	5.968e+38 0.7	1.551e+39 1.9
113	Au	917	917	929	917
114	Au	938	938	938	938
115	Bg	940	940	940	940	4.030e+37 0.1	6.699e+37 0.1	1.073e+38 0.1
116	Bu	948	948	948	949
117	Au	949	949	954	952
118	Bu	954	963	963	963
119	Ag	963	970	970	968	9.676e+38 1.2	8.797e+38 1.1	1.847e+39 2.3
120	Bg	970	979	978	970	4.859e+37 0.1	5.297e+37 0.1	1.016e+38 0.1
121	Ag	996	996	996	996	2.247e+39 2.8	9.438e+38 1.2	3.191e+39 4.0
122	Bu	1000	1005	1000	1002
123	Au	1005	1011	1020	1005
124	Ag	1021	1021	1021	1021	4.038e+39 5.0	5.912e+38 0.7	4.629e+39 5.8
125	Au	1022	1022	1025	1022
126	Bu	1025	1027	1027	1027
127	Bg	1027	1039	1039	1039	3.142e+38 0.4	3.510e+38 0.4	6.652e+38 0.8
128	Bg	1039	1046	1044	1044	8.164e+37 0.1	1.338e+38 0.2	2.155e+38 0.3
129	Ag	1046	1055	1046	1046	6.616e+38 0.8	4.288e+38 0.5	1.090e+39 1.4
130	Bg	1055	1057	1055	1055	3.419e+37 0.0	4.845e+37 0.1	8.264e+37 0.1
131	Au	1057	1062	1069	1057
132	Bu	1069	1072	1084	1082
133	Ag	1092	1092	1092	1092	2.977e+38 0.4	2.823e+38 0.4	5.800e+38 0.7
134	Bu	1112	1115	1112	1112
135	Au	1115	1123	1118	1115
136	Bg	1123	1126	1123	1123	2.817e+38 0.4	3.116e+38 0.4	5.934e+38 0.7
137	Bg	1126	1129	1126	1126	3.301e+38 0.4	3.613e+38 0.5	6.913e+38 0.9
138	Au	1151	1151	1153	1151
139	Ag	1153	1153	1154	1153	1.121e+39 1.4	4.378e+37 0.1	1.164e+39 1.5
140	Bu	1154	1156	1155	1161
141	Au	1254	1254	1261	1254
142	Bu	1270	1273	1270	1273
143	Bg	1273	1292	1273	1280	4.172e+38 0.5	4.433e+38 0.6	8.605e+38 1.1
144	Ag	1294	1294	1294	1294	8.097e+37 0.1	1.918e+37 0.0	1.001e+38 0.1
145	Ag	1296	1296	1296	1296	1.253e+39 1.6	5.330e+38 0.7	1.786e+39 2.2
146	Au	1300	1300	1314	1300
147	Bu	1314	1333	1341	1330
148	Bg	1346	1346	1346	1346	7.554e+37 0.1	1.255e+38 0.2	2.011e+38 0.3
149	Au	1350	1350	1362	1350
150	Ag	1362	1362	1366	1362	7.996e+38 1.0	1.341e+37 0.0	8.130e+38 1.0
151	Bu	1370	1371	1370	1377
152	Bg	1404	1404	1404	1404	9.071e+37 0.1	1.073e+38 0.1	1.980e+38 0.2
153	Ag	1406	1406	1406	1406	1.257e+39 1.6	8.919e+37 0.1	1.346e+39 1.7
154	Bu	1414	1416	1414	1416
155	Au	1416	1429	1416	1429
156	Bg	1429	1437	1429	1454	9.265e+37 0.1	9.919e+37 0.1	1.918e+38 0.2
157	Au	2728	2728	2739	2728
158	Ag	2739	2739	2742	2739	7.814e+40 97.7	1.817e+39 2.3	7.996e+40 100.0
159	Bg	2742	2742	2742	2742	1.068e+40 13.4	1.151e+40 14.4	2.219e+40 27.8
160	Bu	2742	2743	2769	2776
161	Ag	2881	2881	2881	2881	2.386e+40 29.8	2.038e+40 25.5	4.424e+40 55.3
162	Bg	2884	2884	2884	2884	3.808e+39 4.8	4.107e+39 5.1	7.915e+39 9.9
163	Bu	2924	2939	2924	2933
164	Au	2939	2967	2951	2939
165	Ag	3514	3514	3514	3514	5.631e+40 70.4	1.375e+40 17.2	7.005e+40 87.6
166	Bg	3515	3515	3515	3515	1.610e+39 2.0	1.714e+39 2.1	3.324e+39 4.2
167	Bu	3515	3517	3515	3517
168	Au	3517	3520	3518	3522

No.

Char.

ω TO

ω LOx

ω LOy

ω LOz

I ∥

I ⊥

I Total

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Raw

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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.