-    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: 
Chemical composition: 

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: 

Size:

  
Nx:  Ny:  Nz:    
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.

Horizontal:
Xmin:
Xmax:
Vertical:
Ymin:
Ymax:
 
Choose the polarization of the lasers.
I ∥ 
I ⊥ 
I Total 

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 
You can define the size of the supercell for the visualization of the vibration.
Nx: 
Ny: 
Nz: 
Normalized
Raw
Options for intensity.