- Na2Mg(SO4)2(H2O)10 - Na₂Mg(SO₄)₂(H₂O)₁₀

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 260614

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		P12_1/c1
Lattice parameters (Å):	12.4950	6.4978		9.9943
Angles (°):	90.0	106.3620		90.0

Symmetry (theoretical):

Space group:	14		P12_1/c1
Lattice parameters (Å):	12.1828	6.3328		9.5025
Angles (°):	90.0	106.877		90.0

Cell contents:

Number of atoms:	86
Number of atom types:	5
Chemical composition:	0

Atomic positions (theoretical):

Mg:	0.5000	0.0000	0.5000
Na:	0.9821	0.2543	0.4065
S:	0.7812	0.4834	0.6677
O:	0.8026	0.2586	0.7066
O:	0.7111	0.5742	0.7580
O:	0.8897	0.5974	0.7012
O:	0.7182	0.5023	0.5091
O:	0.8964	0.5862	0.3902
H:	0.8242	0.5742	0.4159
H:	0.8869	0.6951	0.3131
O:	0.8847	0.0270	0.5247
H:	0.8543	0.1066	0.5948
H:	0.8180	0.9699	0.4503
O:	0.4107	0.8309	0.6207
H:	0.3613	0.9232	0.6627
H:	0.3643	0.7057	0.5755
O:	0.5293	0.7376	0.4013
H:	0.4948	0.7158	0.2938
H:	0.5982	0.6483	0.4374
O:	0.6412	0.9621	0.6716
H:	0.6710	0.8205	0.7090
H:	0.7048	0.0660	0.6925
Mg:	0.5000	0.5000	0.0000
Na:	0.0179	0.7543	0.0935
S:	0.2188	0.9834	0.8323
O:	0.1974	0.7586	0.7934
O:	0.2889	0.0742	0.7420
O:	0.1103	0.0974	0.7988
O:	0.2818	0.0023	0.9909
O:	0.1036	0.0862	0.1098
H:	0.1758	0.0742	0.0841
H:	0.1131	0.1951	0.1869
O:	0.1153	0.5270	0.9753
H:	0.1457	0.6066	0.9052
H:	0.1820	0.4699	0.0497
O:	0.5893	0.3309	0.8793
H:	0.6387	0.4232	0.8373
H:	0.6357	0.2057	0.9245
O:	0.4707	0.2376	0.0987
H:	0.5052	0.2158	0.2062
H:	0.4018	0.1483	0.0626
O:	0.3588	0.4621	0.8284
H:	0.3290	0.3205	0.7910
H:	0.2952	0.5660	0.8075
Na:	0.0179	0.7457	0.5935
S:	0.2188	0.5166	0.3323
O:	0.1974	0.7414	0.2934
O:	0.2889	0.4258	0.2420
O:	0.1103	0.4026	0.2988
O:	0.2818	0.4977	0.4909
O:	0.1036	0.4138	0.6098
H:	0.1758	0.4258	0.5841
H:	0.1131	0.3049	0.6869
O:	0.1153	0.9730	0.4753
H:	0.1457	0.8934	0.4052
H:	0.1820	0.0301	0.5497
O:	0.5893	0.1691	0.3793
H:	0.6387	0.0768	0.3373
H:	0.6357	0.2943	0.4245
O:	0.4707	0.2624	0.5987
H:	0.5052	0.2842	0.7062
H:	0.4018	0.3517	0.5626
O:	0.3588	0.0379	0.3284
H:	0.3290	0.1795	0.2910
H:	0.2952	0.9340	0.3075
Na:	0.9821	0.2457	0.9065
S:	0.7812	0.0166	0.1677
O:	0.8026	0.2414	0.2066
O:	0.7111	0.9258	0.2580
O:	0.8897	0.9026	0.2012
O:	0.7182	0.9977	0.0091
O:	0.8964	0.9138	0.8902
H:	0.8242	0.9258	0.9159
H:	0.8869	0.8049	0.8131
O:	0.8847	0.4730	0.0247
H:	0.8543	0.3934	0.0948
H:	0.8180	0.5301	0.9503
O:	0.4107	0.6691	0.1207
H:	0.3613	0.5768	0.1627
H:	0.3643	0.7943	0.0755
O:	0.5293	0.7624	0.9013
H:	0.4948	0.7842	0.7938
H:	0.5982	0.8517	0.9374
O:	0.6412	0.5379	0.1716
H:	0.6710	0.6795	0.2090
H:	0.7048	0.4340	0.1925

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.

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	Au	72	72	72	72
5	Bg	73	73	73	73	3.465e+37 0.0	5.535e+37 0.1	9.000e+37 0.1
6	Ag	76	76	76	76
7	Bu	76	77	77	76
8	Au	83	83	83	83	1.054e+38 0.1	9.386e+37 0.1	1.992e+38 0.2
9	Bu	84	84	84	84
10	Bu	89	89	89	89	1.808e+37 0.0	3.084e+36 0.0	2.117e+37 0.0
11	Ag	89	89	90	89	6.353e+38 0.7	2.569e+38 0.3	8.922e+38 1.0
12	Bg	91	91	91	92
13	Au	93	93	93	93	8.552e+37 0.1	1.402e+38 0.2	2.257e+38 0.3
14	Au	100	100	100	100	4.742e+38 0.5	2.387e+38 0.3	7.129e+38 0.8
15	Ag	101	101	101	101	3.199e+37 0.0	5.341e+37 0.1	8.540e+37 0.1
16	Bg	110	110	110	110	2.020e+37 0.0	2.777e+37 0.0	4.797e+37 0.1
17	Bg	113	114	113	113
18	Bu	114	115	114	114
19	Ag	118	118	118	118	1.484e+39 1.7	1.019e+38 0.1	1.586e+39 1.8
20	Au	118	118	119	118
21	Bu	124	124	124	124	2.302e+38 0.3	2.921e+38 0.3	5.223e+38 0.6
22	Bg	124	124	124	124	2.781e+38 0.3	4.350e+38 0.5	7.131e+38 0.8
23	Au	127	127	127	127
24	Ag	128	128	128	128	2.704e+38 0.3	3.010e+38 0.3	5.714e+38 0.7
25	Ag	133	133	133	133
26	Bg	133	133	133	133	7.188e+38 0.8	1.014e+39 1.2	1.733e+39 2.0
27	Bu	134	134	134	135
28	Ag	137	137	137	137	3.420e+38 0.4	4.702e+38 0.5	8.122e+38 0.9
29	Bg	140	140	140	140	2.717e+38 0.3	2.627e+38 0.3	5.344e+38 0.6
30	Au	143	143	143	143
31	Bu	144	144	144	144	1.648e+38 0.2	2.773e+38 0.3	4.421e+38 0.5
32	Ag	147	147	147	148
33	Au	148	148	149	149
34	Bu	149	151	149	150
35	Au	151	151	151	151	5.123e+38 0.6	2.140e+38 0.2	7.263e+38 0.8
36	Bg	156	156	156	156	6.479e+37 0.1	8.909e+37 0.1	1.539e+38 0.2
37	Ag	158	158	158	158	6.077e+38 0.7	4.575e+38 0.5	1.065e+39 1.2
38	Bg	159	159	159	159
39	Ag	164	164	164	164	2.072e+38 0.2	2.045e+38 0.2	4.117e+38 0.5
40	Ag	165	165	168	165	2.565e+37 0.0	2.533e+37 0.0	5.098e+37 0.1
41	Ag	168	168	170	168	6.035e+37 0.1	1.018e+38 0.1	1.622e+38 0.2
42	Bu	176	176	176	176
43	Au	176	176	176	177	8.439e+37 0.1	5.408e+37 0.1	1.385e+38 0.2
44	Bg	178	178	178	178
45	Bu	185	185	185	185	9.683e+37 0.1	1.633e+38 0.2	2.601e+38 0.3
46	Au	185	185	185	185
47	Bg	185	185	185	186	9.729e+38 1.1	1.090e+39 1.2	2.063e+39 2.4
48	Au	189	189	189	189
49	Bu	192	193	192	192
50	Ag	196	196	198	196
51	Bg	198	198	200	198	1.304e+39 1.5	3.170e+38 0.4	1.621e+39 1.9
52	Au	202	204	202	202
53	Bu	206	206	206	206	8.725e+35 0.0	1.200e+36 0.0	2.072e+36 0.0
54	Bg	206	206	207	206	2.337e+38 0.3	3.350e+38 0.4	5.686e+38 0.7
55	Bg	209	210	209	210
56	Au	210	212	210	212	7.916e+37 0.1	1.088e+38 0.1	1.880e+38 0.2
57	Ag	212	215	212	212	2.756e+38 0.3	1.228e+38 0.1	3.985e+38 0.5
58	Bu	215	220	215	215	3.343e+38 0.4	3.296e+38 0.4	6.639e+38 0.8
59	Au	220	220	220	220	1.174e+38 0.1	1.552e+38 0.2	2.726e+38 0.3
60	Ag	220	222	220	220
61	Bu	228	230	228	230
62	Au	230	230	233	231
63	Au	234	234	234	234	7.644e+37 0.1	8.188e+37 0.1	1.583e+38 0.2
64	Bg	236	236	236	236
65	Bu	236	243	241	236
66	Ag	244	246	244	244
67	Bg	251	251	251	251	1.728e+38 0.2	2.860e+38 0.3	4.588e+38 0.5
68	Bg	254	254	254	254	7.917e+37 0.1	5.277e+37 0.1	1.319e+38 0.2
69	Bu	255	255	258	255
70	Ag	258	258	258	258
71	Au	258	258	259	258	1.536e+38 0.2	1.738e+38 0.2	3.274e+38 0.4
72	Bu	262	262	262	262	1.043e+38 0.1	7.510e+37 0.1	1.794e+38 0.2
73	Au	266	267	266	266
74	Bg	270	270	270	270
75	Ag	270	270	270	270	7.201e+38 0.8	8.576e+37 0.1	8.058e+38 0.9
76	Bu	273	273	273	273	9.973e+36 0.0	1.063e+37 0.0	2.060e+37 0.0
77	Bu	273	273	273	273	8.010e+37 0.1	8.539e+37 0.1	1.655e+38 0.2
78	Ag	274	278	274	282
79	Au	282	282	282	282	6.177e+36 0.0	9.513e+35 0.0	7.129e+36 0.0
80	Bg	282	282	284	288	5.700e+38 0.7	1.814e+38 0.2	7.514e+38 0.9
81	Bg	288	288	288	291	4.664e+37 0.1	6.990e+37 0.1	1.165e+38 0.1
82	Bu	295	296	295	295
83	Au	297	297	297	297	1.145e+39 1.3	1.299e+39 1.5	2.444e+39 2.8
84	Ag	299	299	299	299	2.247e+38 0.3	1.006e+38 0.1	3.253e+38 0.4
85	Au	300	301	300	300
86	Bu	301	301	301	301
87	Ag	302	302	302	302	5.003e+38 0.6	4.098e+38 0.5	9.101e+38 1.0
88	Bg	307	310	307	307
89	Bu	311	311	311	311	1.602e+38 0.2	2.203e+38 0.3	3.806e+38 0.4
90	Au	318	318	324	318
91	Bg	324	324	329	324	1.135e+38 0.1	1.208e+38 0.1	2.343e+38 0.3
92	Ag	329	329	329	329	5.259e+38 0.6	1.942e+37 0.0	5.453e+38 0.6
93	Ag	366	366	366	366	9.528e+37 0.1	7.650e+37 0.1	1.718e+38 0.2
94	Bg	367	367	367	367	3.737e+38 0.4	3.973e+38 0.5	7.709e+38 0.9
95	Bu	397	397	398	397
96	Au	398	398	398	398	8.349e+37 0.1	1.066e+38 0.1	1.901e+38 0.2
97	Bg	398	399	399	401
98	Ag	407	407	407	407	1.602e+39 1.8	5.115e+38 0.6	2.113e+39 2.4
99	Au	438	438	439	438
100	Bu	443	443	443	443
101	Bg	444	444	444	444	2.319e+39 2.7	2.829e+39 3.2	5.148e+39 5.9
102	Ag	446	446	446	446	2.385e+39 2.7	2.198e+39 2.5	4.583e+39 5.2
103	Bu	456	456	456	456
104	Ag	458	458	458	458	2.461e+39 2.8	2.746e+39 3.1	5.207e+39 6.0
105	Au	464	464	464	464
106	Bu	467	467	467	467	5.093e+39 5.8	7.762e+39 8.9	1.285e+40 14.7
107	Bg	484	485	484	486
108	Au	487	487	487	487
109	Bu	508	508	512	508
110	Au	512	512	515	514
111	Bg	515	515	517	515	1.525e+38 0.2	2.553e+38 0.3	4.078e+38 0.5
112	Au	523	523	525	523
113	Bu	525	526	527	526
114	Ag	527	527	534	527	3.030e+39 3.5	2.582e+39 3.0	5.613e+39 6.4
115	Au	554	554	554	554
116	Bg	556	556	556	556	9.867e+38 1.1	1.100e+39 1.3	2.087e+39 2.4
117	Ag	560	560	560	560	3.706e+39 4.2	4.013e+39 4.6	7.719e+39 8.8
118	Bu	566	567	566	580
119	Bg	580	580	580	581	1.187e+39 1.4	1.861e+39 2.1	3.049e+39 3.5
120	Au	581	581	585	588
121	Bu	588	589	588	589
122	Ag	589	590	589	589	3.878e+39 4.4	3.155e+39 3.6	7.033e+39 8.0
123	Ag	592	596	592	593
124	Bu	596	596	596	596	1.676e+39 1.9	1.502e+39 1.7	3.178e+39 3.6
125	Bg	596	599	596	596	1.026e+39 1.2	1.117e+39 1.3	2.144e+39 2.5
126	Au	599	600	605	599
127	Ag	605	609	612	606
128	Bu	617	617	617	617	1.790e+39 2.0	3.941e+38 0.5	2.184e+39 2.5
129	Bg	620	620	620	620	3.261e+37 0.0	5.454e+37 0.1	8.715e+37 0.1
130	Bu	624	626	624	624
131	Bg	628	628	628	628	3.324e+38 0.4	4.191e+38 0.5	7.515e+38 0.9
132	Au	640	640	642	640
133	Ag	645	645	645	645	7.894e+38 0.9	6.164e+38 0.7	1.406e+39 1.6
134	Au	649	651	649	651
135	Ag	651	652	657	662
136	Bu	662	662	662	670	1.891e+39 2.2	5.384e+38 0.6	2.429e+39 2.8
137	Ag	670	670	670	670
138	Bu	670	676	670	676	8.295e+38 0.9	4.721e+38 0.5	1.302e+39 1.5
139	Au	676	679	679	679
140	Bg	679	679	680	682	1.219e+38 0.1	8.653e+37 0.1	2.084e+38 0.2
141	Au	682	682	682	683	4.452e+38 0.5	5.821e+38 0.7	1.027e+39 1.2
142	Ag	683	683	694	694
143	Bg	694	694	699	695	8.941e+37 0.1	3.004e+37 0.0	1.194e+38 0.1
144	Bu	700	700	700	700
145	Bg	700	700	700	705
146	Au	705	705	705	707	7.731e+37 0.1	1.144e+38 0.1	1.917e+38 0.2
147	Au	707	707	710	710
148	Ag	710	710	711	710	4.170e+38 0.5	4.737e+38 0.5	8.907e+38 1.0
149	Bg	714	714	714	714	3.639e+38 0.4	3.766e+37 0.0	4.016e+38 0.5
150	Bu	716	716	716	716	3.691e+38 0.4	6.229e+38 0.7	9.921e+38 1.1
151	Au	722	722	722	722
152	Ag	725	725	725	730
153	Ag	730	730	732	731
154	Bu	732	732	733	732	2.106e+38 0.2	3.300e+38 0.4	5.406e+38 0.6
155	Bg	735	736	735	736
156	Au	736	737	736	742	3.537e+38 0.4	2.001e+38 0.2	5.539e+38 0.6
157	Bu	753	753	753	753	1.110e+38 0.1	1.724e+38 0.2	2.834e+38 0.3
158	Au	770	770	770	773
159	Bg	776	776	776	776
160	Ag	776	776	778	776	2.807e+37 0.0	4.625e+37 0.1	7.431e+37 0.1
161	Bg	778	778	790	778	9.544e+38 1.1	4.036e+37 0.0	9.947e+38 1.1
162	Au	790	793	790	793
163	Bu	793	797	795	794
164	Ag	799	799	799	799	2.109e+39 2.4	8.290e+37 0.1	2.192e+39 2.5
165	Bu	812	812	812	814
166	Bg	814	814	814	815	1.628e+38 0.2	2.482e+38 0.3	4.110e+38 0.5
167	Au	819	819	820	819
168	Bg	820	820	822	820	1.972e+38 0.2	9.570e+37 0.1	2.929e+38 0.3
169	Ag	827	831	827	828
170	Bu	831	834	831	831	3.636e+38 0.4	5.464e+38 0.6	9.101e+38 1.0
171	Bg	848	848	848	848	5.925e+38 0.7	1.106e+38 0.1	7.032e+38 0.8
172	Bu	851	851	851	852
173	Ag	856	856	856	856	5.538e+38 0.6	7.173e+38 0.8	1.271e+39 1.5
174	Au	867	867	875	867
175	Bg	895	895	895	895	3.802e+38 0.4	4.082e+38 0.5	7.885e+38 0.9
176	Bu	907	907	907	912
177	Ag	922	922	922	922	5.081e+39 5.8	7.179e+37 0.1	5.153e+39 5.9
178	Au	939	939	939	939
179	Ag	965	965	965	965	4.147e+37 0.0	5.079e+37 0.1	9.226e+37 0.1
180	Au	966	968	966	966
181	Bg	968	968	968	968	8.382e+40 95.9	2.932e+38 0.3	8.411e+40 96.2
182	Bu	969	969	969	969
183	Ag	1011	1011	1011	1011
184	Au	1011	1011	1011	1011	2.061e+38 0.2	1.787e+38 0.2	3.847e+38 0.4
185	Bu	1020	1030	1020	1030
186	Bg	1030	1030	1030	1037	2.103e+38 0.2	2.838e+38 0.3	4.941e+38 0.6
187	Ag	1038	1038	1038	1038	2.511e+39 2.9	2.465e+39 2.8	4.976e+39 5.7
188	Bu	1055	1055	1055	1072
189	Bu	1075	1075	1075	1075
190	Bg	1075	1075	1083	1075	3.136e+38 0.4	5.058e+38 0.6	8.195e+38 0.9
191	Au	1083	1090	1088	1091
192	Bg	1091	1091	1091	1094	4.999e+39 5.7	3.419e+39 3.9	8.418e+39 9.6
193	Ag	1094	1094	1094	1105	1.054e+38 0.1	1.612e+38 0.2	2.666e+38 0.3
194	Au	1105	1105	1120	1110
195	Bg	1165	1165	1165	1165	1.474e+39 1.7	1.570e+39 1.8	3.044e+39 3.5
196	Au	1169	1169	1170	1169
197	Bu	1170	1184	1184	1177
198	Ag	1184	1188	1194	1184	2.348e+39 2.7	1.496e+39 1.7	3.844e+39 4.4
199	Au	1539	1539	1540	1539
200	Bg	1540	1541	1540	1541
201	Bu	1541	1545	1541	1542	2.038e+38 0.2	2.175e+38 0.2	4.213e+38 0.5
202	Ag	1546	1546	1546	1546	2.933e+38 0.3	2.663e+38 0.3	5.595e+38 0.6
203	Ag	1564	1564	1564	1564	3.190e+38 0.4	3.482e+38 0.4	6.671e+38 0.8
204	Au	1568	1568	1568	1568
205	Bu	1570	1570	1570	1570
206	Bg	1571	1573	1571	1571	6.233e+37 0.1	1.050e+38 0.1	1.673e+38 0.2
207	Au	1573	1576	1573	1573
208	Ag	1584	1584	1584	1584	3.827e+38 0.4	2.200e+38 0.3	6.027e+38 0.7
209	Bu	1591	1593	1591	1594
210	Bg	1594	1594	1594	1594	2.162e+38 0.2	3.607e+38 0.4	5.769e+38 0.7
211	Au	1598	1598	1601	1598
212	Bg	1602	1603	1602	1602
213	Bu	1604	1604	1604	1604	7.362e+37 0.1	9.648e+37 0.1	1.701e+38 0.2
214	Ag	1606	1606	1606	1606	2.414e+38 0.3	2.571e+38 0.3	4.986e+38 0.6
215	Bu	1609	1609	1609	1609
216	Ag	1610	1610	1610	1610	4.758e+38 0.5	5.289e+38 0.6	1.005e+39 1.1
217	Au	1617	1617	1617	1617
218	Bg	1617	1617	1617	1617	1.122e+38 0.1	1.694e+38 0.2	2.816e+38 0.3
219	Bg	3030	3030	3030	3030	7.182e+39 8.2	1.161e+40 13.3	1.879e+40 21.5
220	Ag	3033	3033	3035	3033
221	Au	3035	3035	3040	3035	2.629e+40 30.1	7.364e+39 8.4	3.365e+40 38.5
222	Bu	3042	3056	3042	3043
223	Ag	3118	3118	3118	3118	3.430e+40 39.2	1.179e+40 13.5	4.608e+40 52.7
224	Au	3123	3123	3131	3123
225	Bu	3131	3132	3142	3145
226	Bg	3145	3145	3145	3154	1.163e+40 13.3	1.271e+40 14.5	2.434e+40 27.8
227	Bg	3182	3182	3182	3182	1.916e+40 21.9	1.582e+39 1.8	2.075e+40 23.7
228	Au	3185	3185	3185	3185
229	Bu	3185	3188	3185	3186	2.871e+39 3.3	4.072e+39 4.7	6.942e+39 7.9
230	Ag	3188	3188	3194	3188
231	Bu	3210	3210	3210	3210	5.106e+39 5.8	4.859e+39 5.6	9.966e+39 11.4
232	Ag	3216	3216	3216	3216	1.113e+40 12.7	1.760e+40 20.1	2.873e+40 32.9
233	Au	3217	3217	3218	3217
234	Bg	3218	3220	3220	3219
235	Ag	3220	3224	3227	3220
236	Au	3227	3228	3228	3228
237	Bu	3228	3237	3234	3233	5.697e+39 6.5	2.407e+39 2.8	8.103e+39 9.3
238	Bg	3257	3257	3257	3257	5.961e+39 6.8	6.338e+39 7.3	1.230e+40 14.1
239	Ag	3273	3274	3273	3275
240	Bu	3275	3275	3275	3277	5.657e+39 6.5	2.404e+39 2.8	8.062e+39 9.2
241	Au	3280	3283	3280	3283
242	Ag	3283	3283	3283	3283
243	Au	3283	3284	3283	3285	5.518e+40 63.1	5.767e+39 6.6	6.094e+40 69.7
244	Bg	3285	3285	3285	3285	8.287e+37 0.1	1.042e+38 0.1	1.871e+38 0.2
245	Bu	3285	3285	3302	3291	1.176e+40 13.5	1.479e+40 16.9	2.655e+40 30.4
246	Bg	3302	3302	3314	3302	4.872e+38 0.6	5.214e+38 0.6	1.009e+39 1.2
247	Bu	3314	3314	3315	3314
248	Au	3315	3315	3318	3315	3.771e+39 4.3	6.363e+39 7.3	1.013e+40 11.6
249	Ag	3318	3341	3341	3327
250	Bg	3341	3346	3346	3341	8.129e+40 93.0	6.134e+39 7.0	8.742e+40 100.0
251	Bu	3404	3404	3404	3404
252	Ag	3404	3410	3404	3417	2.825e+40 32.3	6.985e+39 8.0	3.523e+40 40.3
253	Bg	3417	3417	3417	3418	4.047e+38 0.5	4.490e+38 0.5	8.537e+38 1.0
254	Au	3418	3418	3425	3423
255	Bu	3470	3470	3470	3472
256	Ag	3472	3472	3472	3481	2.978e+40 34.1	4.986e+39 5.7	3.477e+40 39.8
257	Bg	3481	3481	3481	3485	5.436e+38 0.6	5.929e+38 0.7	1.136e+39 1.3
258	Au	3485	3485	3486	3485

No.

Char.

ω TO

ω LOx

ω LOy

ω LOz

I ∥

I ⊥