- TESCHEMACHERITE - NH₄HCO₃

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:	56		Pccn
Lattice parameters (Å):	7.2550	10.7090		8.7460
Angles (°):	90	90		90

Symmetry (theoretical):

Space group:	56		Pccn
Lattice parameters (Å):	6.8037	10.5581		8.4711
Angles (°):	90	90		90

Cell contents:

Number of atoms:	80
Number of atom types:	4
Chemical composition:	0

Atomic positions (theoretical):

N:	0.2417	0.0099	0.4135
H:	0.3090	0.0674	0.3285
H:	0.6183	0.0337	0.1343
H:	0.1972	0.0655	0.5092
H:	0.8405	0.0619	0.0529
C:	0.0135	0.2463	0.1588
O:	0.9847	0.1910	0.0282
O:	0.9665	0.1822	0.2846
O:	0.0809	0.3573	0.1699
H:	0.9816	0.2372	0.3893
N:	0.2583	0.4901	0.4135
H:	0.1910	0.4326	0.3285
H:	0.8817	0.4663	0.1343
H:	0.3028	0.4345	0.5092
H:	0.6595	0.4381	0.0529
C:	0.4865	0.2537	0.1588
O:	0.5153	0.3090	0.0282
O:	0.5335	0.3178	0.2846
O:	0.4191	0.1427	0.1699
H:	0.5184	0.2628	0.3893
N:	0.7583	0.5099	0.0865
H:	0.6910	0.5674	0.1715
H:	0.3817	0.5337	0.3657
H:	0.8028	0.5655	0.9908
H:	0.1595	0.5619	0.4471
C:	0.9865	0.7463	0.3412
O:	0.0153	0.6910	0.4718
O:	0.0335	0.6822	0.2154
O:	0.9191	0.8573	0.3301
H:	0.0184	0.7372	0.1107
N:	0.7417	0.9901	0.0865
H:	0.8090	0.9326	0.1715
H:	0.1183	0.9663	0.3657
H:	0.6972	0.9345	0.9908
H:	0.3405	0.9381	0.4471
C:	0.5135	0.7537	0.3412
O:	0.4847	0.8090	0.4718
O:	0.4665	0.8178	0.2154
O:	0.5809	0.6427	0.3301
H:	0.4816	0.7628	0.1107
N:	0.7583	0.9901	0.5865
H:	0.6910	0.9326	0.6715
H:	0.3817	0.9663	0.8657
H:	0.8028	0.9345	0.4908
H:	0.1595	0.9381	0.9471
C:	0.9865	0.7537	0.8412
O:	0.0153	0.8090	0.9718
O:	0.0335	0.8178	0.7154
O:	0.9191	0.6427	0.8301
H:	0.0184	0.7628	0.6107
N:	0.7417	0.5099	0.5865
H:	0.8090	0.5674	0.6715
H:	0.1183	0.5337	0.8657
H:	0.6972	0.5655	0.4908
H:	0.3405	0.5619	0.9471
C:	0.5135	0.7463	0.8412
O:	0.4847	0.6910	0.9718
O:	0.4665	0.6822	0.7154
O:	0.5809	0.8573	0.8301
H:	0.4816	0.7372	0.6107
N:	0.2417	0.4901	0.9135
H:	0.3090	0.4326	0.8285
H:	0.6183	0.4663	0.6343
H:	0.1972	0.4345	0.0092
H:	0.8405	0.4381	0.5529
C:	0.0135	0.2537	0.6588
O:	0.9847	0.3090	0.5282
O:	0.9665	0.3178	0.7846
O:	0.0809	0.1427	0.6699
H:	0.9816	0.2628	0.8893
N:	0.2583	0.0099	0.9135
H:	0.1910	0.0674	0.8285
H:	0.8817	0.0337	0.6343
H:	0.3028	0.0655	0.0092
H:	0.6595	0.0619	0.5529
C:	0.4865	0.2463	0.6588
O:	0.5153	0.1910	0.5282
O:	0.5335	0.1822	0.7846
O:	0.4191	0.3573	0.6699
H:	0.5184	0.2372	0.8893

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	B2u	59	59	59	59
5	Ag	65	65	65	65	7.566e+38 0.7	2.588e+38 0.2	1.015e+39 0.9
6	B3u	77	77	77	77
7	Ag	80	80	80	80	8.740e+38 0.8	1.697e+38 0.2	1.044e+39 1.0
8	B2g	82	82	82	82	5.662e+38 0.5	7.786e+38 0.7	1.345e+39 1.2
9	B1g	84	84	84	84	1.520e+38 0.1	2.090e+38 0.2	3.609e+38 0.3
10	Au	87	87	87	87
11	B3g	91	91	91	91	8.301e+37 0.1	1.141e+38 0.1	1.972e+38 0.2
12	B2g	96	96	96	96	1.358e+39 1.3	1.867e+39 1.7	3.226e+39 3.0
13	Ag	99	99	99	99	6.645e+38 0.6	4.962e+38 0.5	1.161e+39 1.1
14	B2u	100	100	100	100
15	Au	106	106	106	106
16	B1u	110	110	110	110
17	B3g	111	111	111	111	2.407e+39 2.2	3.310e+39 3.0	5.717e+39 5.3
18	B3u	119	119	119	119
19	B2g	122	122	122	122	9.218e+39 8.5	1.267e+40 11.7	2.189e+40 20.2
20	B1g	125	125	125	125	6.018e+37 0.1	8.275e+37 0.1	1.429e+38 0.1
21	B1g	127	127	127	127	6.580e+39 6.1	9.048e+39 8.3	1.563e+40 14.4
22	B3g	134	134	134	134	5.863e+38 0.5	8.062e+38 0.7	1.393e+39 1.3
23	B1u	136	136	136	136
24	Au	136	136	136	138
25	B2u	140	140	140	140
26	B2g	143	143	143	143	3.112e+39 2.9	4.278e+39 3.9	7.390e+39 6.8
27	B1u	145	145	145	145
28	Au	147	147	147	147
29	B3u	149	149	149	149
30	B1g	149	149	149	149	6.694e+38 0.6	9.205e+38 0.8	1.590e+39 1.5
31	B3g	149	150	149	149	1.025e+40 9.4	1.409e+40 13.0	2.434e+40 22.4
32	Ag	154	154	154	154	6.100e+39 5.6	3.496e+39 3.2	9.596e+39 8.8
33	B3u	171	175	171	171
34	B1u	175	175	175	175	4.263e+37 0.0	5.862e+37 0.1	1.012e+38 0.1
35	B3g	175	175	175	175	1.405e+38 0.1	1.932e+38 0.2	3.338e+38 0.3
36	B2g	178	178	178	178	6.530e+38 0.6	8.979e+38 0.8	1.551e+39 1.4
37	Ag	180	180	180	180	2.741e+38 0.3	1.046e+38 0.1	3.787e+38 0.3
38	Au	189	189	189	189
39	Ag	195	195	195	195	3.423e+39 3.2	1.558e+39 1.4	4.981e+39 4.6
40	B2u	197	197	197	197
41	B3u	199	200	199	199
42	B1u	204	204	204	208
43	B2g	208	208	208	218	8.856e+37 0.1	1.218e+38 0.1	2.103e+38 0.2
44	B3g	222	222	222	222	2.120e+39 2.0	2.915e+39 2.7	5.034e+39 4.6
45	B1g	223	223	223	223	3.679e+38 0.3	5.058e+38 0.5	8.737e+38 0.8
46	B2u	231	231	231	231
47	B1u	238	238	238	239
48	B1g	239	239	239	242	6.868e+38 0.6	9.444e+38 0.9	1.631e+39 1.5
49	Au	242	242	242	247
50	B2g	247	247	247	247	3.737e+37 0.0	5.139e+37 0.0	8.876e+37 0.1
51	B3u	247	247	247	247
52	Ag	247	248	247	248	2.058e+39 1.9	1.517e+39 1.4	3.575e+39 3.3
53	B3g	248	252	248	252	6.397e+37 0.1	8.796e+37 0.1	1.519e+38 0.1
54	Au	252	255	252	252
55	Ag	255	258	255	255	4.483e+38 0.4	3.354e+38 0.3	7.836e+38 0.7
56	B1g	258	259	258	258	3.770e+39 3.5	5.184e+39 4.8	8.954e+39 8.2
57	B1u	259	260	259	264
58	B2u	266	266	266	266
59	B3u	267	267	267	267
60	B2g	270	270	270	270	1.986e+37 0.0	2.731e+37 0.0	4.717e+37 0.0
61	B3u	277	281	277	277
62	Ag	281	283	281	281	4.757e+39 4.4	3.232e+39 3.0	7.989e+39 7.4
63	B1g	283	285	283	283	4.384e+38 0.4	6.028e+38 0.6	1.041e+39 1.0
64	Au	285	289	285	285
65	B3g	289	290	289	289	3.991e+39 3.7	5.487e+39 5.1	9.478e+39 8.7
66	B2u	290	296	296	290
67	B2g	296	324	333	296	2.610e+38 0.2	3.588e+38 0.3	6.198e+38 0.6
68	B1u	333	333	356	336
69	B3g	408	408	408	408	8.567e+38 0.8	1.178e+39 1.1	2.035e+39 1.9
70	B2u	423	423	429	423
71	Au	436	436	436	436
72	B1g	442	442	442	442	4.165e+38 0.4	5.726e+38 0.5	9.891e+38 0.9
73	B2g	494	494	494	494	2.925e+38 0.3	4.022e+38 0.4	6.947e+38 0.6
74	B1g	495	495	495	495	1.446e+39 1.3	1.989e+39 1.8	3.435e+39 3.2
75	Ag	503	503	503	503	6.677e+38 0.6	4.952e+38 0.5	1.163e+39 1.1
76	B3g	504	504	504	504
77	B2u	520	520	522	520
78	B1u	522	522	522	522
79	B3u	528	529	528	528
80	Au	532	532	532	532
81	B1g	556	556	556	556	2.086e+39 1.9	2.868e+39 2.6	4.955e+39 4.6
82	Ag	556	556	556	556	1.697e+39 1.6	1.034e+39 1.0	2.732e+39 2.5
83	B3g	559	559	559	559	5.159e+38 0.5	7.094e+38 0.7	1.225e+39 1.1
84	B2g	560	560	560	560	3.515e+37 0.0	4.834e+37 0.0	8.349e+37 0.1
85	B3u	564	565	564	564
86	B2u	565	567	565	565
87	Au	567	568	567	567
88	B1u	568	569	568	568
89	Ag	589	589	589	589	2.972e+39 2.7	1.286e+39 1.2	4.258e+39 3.9
90	B2u	590	590	592	590
91	B1u	593	593	593	593
92	B3g	597	597	597	597	3.044e+38 0.3	4.185e+38 0.4	7.229e+38 0.7
93	B1g	601	601	601	601	5.929e+38 0.5	8.153e+38 0.8	1.408e+39 1.3
94	B3u	611	611	611	611
95	Au	612	612	612	612
96	B2g	613	613	613	613	6.276e+37 0.1	8.629e+37 0.1	1.491e+38 0.1
97	B2u	659	659	660	659
98	B2g	661	661	661	661	2.527e+38 0.2	3.474e+38 0.3	6.001e+38 0.6
99	B3u	661	661	661	661
100	Au	663	663	663	663
101	B3g	668	668	668	668	3.130e+37 0.0	4.303e+37 0.0	7.433e+37 0.1
102	B1g	670	670	670	670	8.580e+36 0.0	1.180e+37 0.0	2.038e+37 0.0
103	B1u	671	671	671	672
104	Ag	672	672	672	677	1.448e+39 1.3	9.009e+37 0.1	1.538e+39 1.4
105	Au	698	698	698	698
106	B3g	700	700	700	700	8.304e+38 0.8	1.142e+39 1.1	1.972e+39 1.8
107	B1g	704	704	704	704	5.170e+36 0.0	7.108e+36 0.0	1.228e+37 0.0
108	B2u	706	706	706	706
109	B2g	731	731	731	731	2.436e+38 0.2	3.350e+38 0.3	5.786e+38 0.5
110	B3u	734	734	734	734
111	B1u	735	735	735	738
112	Ag	738	738	738	767	7.691e+39 7.1	5.074e+39 4.7	1.277e+40 11.8
113	B2u	813	813	813	813	4.603e+36 0.0	6.329e+36 0.0	1.093e+37 0.0
114	B3g	813	813	813	813	2.094e+37 0.0	2.879e+37 0.0	4.973e+37 0.0
115	B2g	815	815	815	815	1.429e+37 0.0	1.965e+37 0.0	3.395e+37 0.0
116	B3u	816	826	816	816
117	Au	830	830	830	830
118	B1g	831	831	831	831	3.013e+38 0.3	4.143e+38 0.4	7.156e+38 0.7
119	Ag	832	832	832	832	1.129e+39 1.0	2.468e+38 0.2	1.376e+39 1.3
120	B1u	832	832	832	833
121	B3g	1057	1057	1057	1057	7.013e+36 0.0	9.642e+36 0.0	1.665e+37 0.0
122	B2u	1057	1057	1057	1057	6.011e+36 0.0	8.264e+36 0.0	1.427e+37 0.0
123	B1g	1059	1059	1059	1059	7.385e+38 0.7	1.015e+39 0.9	1.754e+39 1.6
124	Au	1060	1060	1060	1060
125	B3u	1077	1077	1077	1077
126	B2g	1077	1077	1077	1077	7.288e+36 0.0	1.002e+37 0.0	1.731e+37 0.0
127	Ag	1078	1078	1078	1078	8.570e+40 78.9	3.853e+39 3.5	8.956e+40 82.5
128	B1u	1080	1080	1080	1085
129	B2u	1107	1107	1108	1107
130	B3g	1108	1108	1108	1108	2.964e+37 0.0	4.075e+37 0.0	7.039e+37 0.1
131	B3u	1134	1136	1134	1134
132	B2g	1136	1142	1136	1136	9.666e+37 0.1	1.329e+38 0.1	2.296e+38 0.2
133	B1g	1142	1144	1142	1142	3.603e+37 0.0	4.954e+37 0.0	8.556e+37 0.1
134	Au	1144	1146	1144	1144
135	Ag	1166	1166	1166	1166	1.061e+39 1.0	8.919e+37 0.1	1.150e+39 1.1
136	B1u	1169	1169	1169	1170
137	B1u	1258	1258	1258	1260
138	B3u	1260	1260	1260	1260
139	Ag	1260	1261	1260	1267	3.140e+40 28.9	6.433e+39 5.9	3.783e+40 34.8
140	B2g	1267	1267	1267	1377	1.974e+38 0.2	2.714e+38 0.2	4.688e+38 0.4
141	Au	1377	1377	1377	1379
142	B2u	1379	1379	1387	1397
143	B3g	1397	1397	1397	1398	4.624e+37 0.0	6.357e+37 0.1	1.098e+38 0.1
144	Ag	1398	1398	1398	1398	2.513e+38 0.2	1.885e+38 0.2	4.398e+38 0.4
145	B1u	1399	1399	1399	1399	1.045e+38 0.1	1.437e+38 0.1	2.483e+38 0.2
146	B1g	1399	1399	1399	1403	5.064e+38 0.5	6.963e+38 0.6	1.203e+39 1.1
147	B2u	1403	1403	1412	1412
148	Au	1412	1412	1415	1413
149	B2g	1415	1415	1416	1415	2.289e+38 0.2	3.147e+38 0.3	5.436e+38 0.5
150	B1g	1421	1421	1421	1421	2.683e+39 2.5	3.689e+39 3.4	6.372e+39 5.9
151	B3g	1422	1422	1422	1422	2.955e+37 0.0	4.063e+37 0.0	7.017e+37 0.1
152	B2u	1430	1430	1430	1430
153	B3u	1430	1432	1432	1430
154	B1u	1432	1432	1432	1432
155	Au	1432	1434	1443	1443
156	B3u	1443	1444	1444	1444
157	B3g	1444	1446	1444	1450	7.051e+38 0.6	9.696e+38 0.9	1.675e+39 1.5
158	B1g	1450	1450	1450	1450	6.041e+38 0.6	8.307e+38 0.8	1.435e+39 1.3
159	Ag	1452	1452	1452	1452	4.031e+39 3.7	1.298e+38 0.1	4.161e+39 3.8
160	B1u	1457	1457	1457	1457
161	B2g	1457	1457	1457	1459	5.586e+38 0.5	7.681e+38 0.7	1.327e+39 1.2
162	B3u	1459	1462	1459	1462
163	B1g	1462	1464	1462	1463	1.772e+37 0.0	2.436e+37 0.0	4.208e+37 0.0
164	B2g	1464	1465	1464	1464	5.239e+37 0.0	7.204e+37 0.1	1.244e+38 0.1
165	B2u	1465	1467	1467	1465	4.266e+37 0.0	5.866e+37 0.1	1.013e+38 0.1
166	Ag	1467	1471	1471	1467	8.805e+38 0.8	3.658e+38 0.3	1.246e+39 1.1
167	Au	1471	1472	1476	1471
168	B3g	1476	1476	1481	1476	5.432e+35 0.0	7.470e+35 0.0	1.290e+36 0.0
169	B2g	1486	1486	1486	1486	1.161e+36 0.0	1.596e+36 0.0	2.757e+36 0.0
170	B3g	1488	1488	1488	1488	1.456e+39 1.3	2.002e+39 1.8	3.459e+39 3.2
171	Ag	1489	1489	1489	1489	1.853e+39 1.7	3.594e+36 0.0	1.856e+39 1.7
172	B3u	1492	1494	1492	1492
173	B2u	1499	1499	1500	1499
174	Au	1512	1512	1512	1512	2.076e+37 0.0	2.855e+37 0.0	4.931e+37 0.0
175	B1g	1512	1512	1512	1512	1.836e+38 0.2	2.524e+38 0.2	4.360e+38 0.4
176	B1u	1518	1518	1518	1542
177	B2u	1553	1553	1571	1553
178	B3u	1571	1574	1574	1571
179	Ag	1574	1575	1575	1574	4.537e+38 0.4	1.625e+38 0.1	6.162e+38 0.6
180	B2g	1575	1586	1588	1575	1.196e+38 0.1	1.645e+38 0.2	2.841e+38 0.3
181	B1u	1588	1588	1592	1592
182	Au	1592	1592	1595	1595
183	B3g	1595	1595	1598	1598	2.933e+38 0.3	4.033e+38 0.4	6.967e+38 0.6
184	B1g	1598	1598	1604	1606	1.690e+38 0.2	2.323e+38 0.2	4.013e+38 0.4
185	Au	1656	1656	1656	1656
186	B3u	1661	1662	1661	1661
187	B1g	1670	1670	1670	1670	9.718e+35 0.0	1.336e+36 0.0	2.308e+36 0.0
188	B2g	1674	1674	1674	1674	5.018e+38 0.5	6.899e+38 0.6	1.192e+39 1.1
189	B2u	1678	1678	1679	1678
190	B3u	1680	1680	1680	1680
191	B1u	1680	1680	1680	1680
192	Ag	1685	1685	1685	1685	8.903e+38 0.8	2.719e+38 0.3	1.162e+39 1.1
193	B3g	1685	1685	1685	1685	7.745e+38 0.7	1.065e+39 1.0	1.840e+39 1.7
194	Au	1685	1685	1685	1685
195	B1u	1696	1696	1696	1696
196	B2u	1696	1696	1698	1696
197	B2g	1699	1699	1699	1699	4.967e+38 0.5	6.830e+38 0.6	1.180e+39 1.1
198	B1g	1705	1705	1705	1705	4.244e+38 0.4	5.835e+38 0.5	1.008e+39 0.9
199	B3g	1713	1713	1713	1713	6.564e+37 0.1	9.026e+37 0.1	1.559e+38 0.1
200	Ag	1715	1715	1715	1715	1.299e+39 1.2	9.740e+38 0.9	2.273e+39 2.1
201	B3u	2072	2072	2072	2072
202	Ag	2084	2084	2084	2084	5.909e+40 54.4	2.308e+40 21.3	8.217e+40 75.7
203	B2g	2084	2084	2084	2084	1.748e+40 16.1	6.866e+39 6.3	2.435e+40 22.4
204	B1u	2085	2085	2085	2253
205	B2u	2253	2253	2280	2280
206	B3g	2280	2280	2287	2281	2.847e+39 2.6	3.915e+39 3.6	6.762e+39 6.2
207	B1g	2318	2318	2318	2318	5.414e+39 5.0	7.444e+39 6.9	1.286e+40 11.8
208	Au	2322	2322	2322	2322
209	Ag	2885	2885	2885	2885	6.083e+40 56.0	1.091e+40 10.0	7.174e+40 66.1
210	B2g	2888	2888	2888	2888	2.716e+39 2.5	3.735e+39 3.4	6.452e+39 5.9
211	B1g	2893	2893	2893	2893	2.514e+40 23.1	3.456e+40 31.8	5.970e+40 55.0
212	B2u	2900	2900	2901	2900
213	B3g	2901	2901	2901	2901	6.264e+38 0.6	8.613e+38 0.8	1.488e+39 1.4
214	Au	2901	2901	2904	2901	6.939e+38 0.6	9.541e+38 0.9	1.648e+39 1.5
215	B3u	2904	2922	2922	2904
216	B1u	2922	2927	2940	2922
217	Ag	2954	2954	2954	2954	1.638e+40 15.1	2.294e+38 0.2	1.661e+40 15.3
218	B3g	2954	2954	2954	2954	4.572e+40 42.1	6.287e+40 57.9	1.086e+41 100.0
219	B1u	2956	2956	2956	2957
220	B2u	2957	2957	2957	2963
221	B3u	2963	2963	2963	2963
222	Au	2963	2970	2963	2977
223	B2g	2977	2977	2977	2984	1.650e+40 15.2	2.269e+40 20.9	3.920e+40 36.1
224	B1g	2984	2984	2984	3002
225	Ag	3002	3002	3002	3011	8.597e+40 79.2	4.951e+39 4.6	9.092e+40 83.7
226	B2u	3011	3011	3014	3014
227	B3g	3014	3014	3018	3018	2.515e+39 2.3	3.458e+39 3.2	5.972e+39 5.5
228	B2g	3018	3018	3019	3019	1.633e+39 1.5	2.245e+39 2.1	3.878e+39 3.6
229	B3u	3019	3028	3028	3024
230	B1u	3028	3028	3028	3028	1.866e+40 17.2	2.566e+40 23.6	4.432e+40 40.8
231	B1g	3028	3039	3028	3037	1.178e+40 10.8	1.619e+40 14.9	2.797e+40 25.8
232	Au	3039	3049	3039	3039
233	Ag	3107	3107	3107	3107	7.478e+40 68.9	2.433e+39 2.2	7.721e+40 71.1
234	B3g	3117	3117	3117	3117	3.440e+39 3.2	4.729e+39 4.4	8.169e+39 7.5
235	B3u	3127	3129	3127	3127
236	B1g	3129	3133	3129	3129	1.029e+40 9.5	1.415e+40 13.0	2.444e+40 22.5
237	B2g	3133	3135	3133	3133	2.848e+39 2.6	3.916e+39 3.6	6.764e+39 6.2
238	Au	3135	3138	3135	3135
239	B2u	3138	3145	3170	3138
240	B1u	3170	3170	3183	3174

No.

Char.

ω TO

ω LOx

ω LOy

ω LOz

I ∥

I ⊥