-    METAVARISCITE     -    AlPO4.2H2O

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/n 
Lattice parameters (Å):  5.1780  9.5140  8.4540 
Angles (°):  90.0  90.3  90.0 

Symmetry (theoretical): 

Space group:  14  P2_1/n 
Lattice parameters (Å):  5.0607  9.5198  8.2031 
Angles (°):  90.0  91.6  90.0 

Cell contents: 

Number of atoms:  48 
Number of atom types: 
Chemical composition: 

Atomic positions (theoretical):

Al:  0.4036  0.3218  0.2932 
P:  0.9072  0.1400  0.1794 
O:  0.1807  0.1697  0.2557 
O:  0.8742  0.2114  0.0136 
O:  0.6972  0.2005  0.2911 
O:  0.8785  0.9803  0.1655 
O:  0.1108  0.4360  0.2771 
O:  0.4469  0.3509  0.0713 
H:  0.1614  0.5370  0.2543 
H:  0.9220  0.4345  0.3111 
H:  0.3098  0.3350  0.9839 
H:  0.6162  0.3124  0.0293 
Al:  0.0964  0.8218  0.2068 
P:  0.5928  0.6400  0.3206 
O:  0.3193  0.6697  0.2443 
O:  0.6258  0.7114  0.4864 
O:  0.8028  0.7005  0.2089 
O:  0.6215  0.4803  0.3345 
O:  0.3892  0.9360  0.2229 
O:  0.0531  0.8509  0.4287 
H:  0.3386  0.0370  0.2457 
H:  0.5780  0.9345  0.1889 
H:  0.1902  0.8350  0.5161 
H:  0.8838  0.8124  0.4707 
Al:  0.5964  0.6782  0.7068 
P:  0.0928  0.8600  0.8206 
O:  0.8193  0.8303  0.7443 
O:  0.1258  0.7886  0.9864 
O:  0.3028  0.7995  0.7089 
O:  0.1215  0.0197  0.8345 
O:  0.8892  0.5640  0.7229 
O:  0.5531  0.6491  0.9287 
H:  0.8386  0.4630  0.7457 
H:  0.0780  0.5655  0.6889 
H:  0.6902  0.6650  0.0161 
H:  0.3838  0.6876  0.9707 
Al:  0.9036  0.1782  0.7932 
P:  0.4072  0.3600  0.6794 
O:  0.6807  0.3303  0.7557 
O:  0.3742  0.2886  0.5136 
O:  0.1972  0.2995  0.7911 
O:  0.3785  0.5197  0.6655 
O:  0.6108  0.0640  0.7771 
O:  0.9469  0.1491  0.5713 
H:  0.6614  0.9630  0.7543 
H:  0.4220  0.0655  0.8111 
H:  0.8098  0.1650  0.4839 
H:  0.1162  0.1876  0.5293 
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
63
63
63
63
5.020e+38
0.6
2.260e+38
0.3
7.280e+38
0.8
5
Ag
107
107
107
107
1.759e+39
2.0
1.015e+39
1.1
2.774e+39
3.1
6
Bu
110
112
110
112
7
Ag
112
115
112
114
3.839e+38
0.4
4.395e+38
0.5
8.233e+38
0.9
8
Au
119
119
119
119
9
Bg
122
122
122
122
10
Bg
129
129
129
129
1.331e+38
0.1
1.420e+38
0.2
2.751e+38
0.3
11
Ag
145
145
145
145
5.335e+39
6.0
9.578e+38
1.1
6.293e+39
7.1
12
Bu
155
156
155
155
13
Au
165
165
165
165
14
Au
177
177
177
177
15
Bg
186
186
186
186
1.878e+37
0.0
2.200e+37
0.0
4.078e+37
0.0
16
Ag
191
191
191
191
2.233e+38
0.3
1.102e+38
0.1
3.334e+38
0.4
17
Bg
218
218
218
218
1.818e+37
0.0
1.957e+37
0.0
3.776e+37
0.0
18
Au
221
221
222
221
19
Bg
225
225
225
225
5.843e+37
0.1
9.789e+37
0.1
1.563e+38
0.2
20
Ag
231
231
231
231
1.427e+39
1.6
7.814e+37
0.1
1.505e+39
1.7
21
Ag
236
236
236
236
3.797e+39
4.3
1.760e+38
0.2
3.973e+39
4.5
22
Bu
239
240
239
240
23
Au
246
246
246
246
24
Bu
249
250
249
250
25
Bg
264
264
264
264
1.267e+38
0.1
1.995e+38
0.2
3.262e+38
0.4
26
Ag
278
278
278
278
1.972e+38
0.2
7.487e+37
0.1
2.721e+38
0.3
27
Ag
281
281
281
281
1.566e+39
1.8
2.957e+38
0.3
1.861e+39
2.1
28
Au
282
282
282
282
29
Bu
282
284
282
283
30
Au
294
294
295
294
31
Bg
295
295
295
295
2.684e+38
0.3
4.492e+38
0.5
7.175e+38
0.8
32
Bu
313
313
313
314
33
Bg
318
318
318
318
4.451e+37
0.0
4.753e+37
0.1
9.204e+37
0.1
34
Au
323
323
323
323
35
Bu
323
333
323
329
36
Au
333
334
334
333
37
Bg
335
335
335
335
6.599e+38
0.7
9.529e+38
1.1
1.613e+39
1.8
38
Au
345
345
345
345
39
Bg
345
345
346
345
3.847e+37
0.0
4.469e+37
0.1
8.317e+37
0.1
40
Ag
350
350
350
350
1.442e+39
1.6
2.762e+38
0.3
1.719e+39
1.9
41
Bu
354
358
354
356
42
Bg
364
364
364
364
1.032e+38
0.1
1.728e+38
0.2
2.760e+38
0.3
43
Ag
380
380
380
380
6.452e+38
0.7
8.766e+36
0.0
6.540e+38
0.7
44
Bg
384
384
384
384
1.586e+39
1.8
2.636e+39
3.0
4.222e+39
4.7
45
Bu
386
388
386
388
46
Au
388
389
389
389
47
Bu
389
393
389
394
48
Bg
394
394
394
398
1.360e+38
0.2
2.047e+38
0.2
3.407e+38
0.4
49
Ag
399
399
399
399
1.188e+40
13.3
2.359e+39
2.6
1.424e+40
16.0
50
Au
401
401
405
401
51
Ag
411
411
411
411
5.773e+39
6.5
2.996e+39
3.4
8.770e+39
9.8
52
Au
414
414
417
414
53
Bu
417
426
430
430
54
Bg
430
430
430
430
1.601e+39
1.8
2.655e+39
3.0
4.255e+39
4.8
55
Ag
430
430
433
433
1.301e+40
14.6
5.189e+38
0.6
1.353e+40
15.2
56
Bu
433
454
456
448
57
Bg
484
484
484
484
1.933e+39
2.2
2.254e+39
2.5
4.188e+39
4.7
58
Au
491
491
495
491
59
Bu
504
509
504
508
60
Ag
509
516
509
509
2.646e+39
3.0
1.993e+39
2.2
4.639e+39
5.2
61
Bu
518
518
518
530
62
Ag
530
530
530
534
2.381e+39
2.7
1.234e+39
1.4
3.614e+39
4.1
63
Au
536
536
539
536
64
Bg
541
541
541
541
8.131e+38
0.9
1.367e+39
1.5
2.180e+39
2.4
65
Bu
551
556
551
556
66
Au
556
563
563
563
67
Bg
563
569
568
571
1.770e+39
2.0
1.900e+39
2.1
3.670e+39
4.1
68
Ag
580
580
580
580
2.446e+39
2.7
2.178e+39
2.4
4.625e+39
5.2
69
Au
581
581
584
581
70
Bu
584
584
584
584
71
Ag
584
586
585
587
3.273e+39
3.7
1.243e+39
1.4
4.516e+39
5.1
72
Ag
590
590
590
590
5.447e+39
6.1
4.531e+39
5.1
9.978e+39
11.2
73
Bg
595
595
595
595
2.165e+39
2.4
3.486e+39
3.9
5.651e+39
6.3
74
Bu
598
601
598
598
75
Bg
607
607
607
607
1.860e+38
0.2
3.137e+38
0.4
4.997e+38
0.6
76
Au
627
627
627
627
77
Ag
628
628
628
628
1.071e+39
1.2
5.017e+38
0.6
1.573e+39
1.8
78
Bu
628
628
629
628
79
Bg
641
641
641
641
5.500e+38
0.6
6.363e+38
0.7
1.186e+39
1.3
80
Ag
641
641
641
641
4.069e+38
0.5
3.465e+38
0.4
7.534e+38
0.8
81
Au
648
648
654
648
82
Bu
660
665
660
661
83
Au
665
686
688
665
84
Bg
688
688
688
688
1.178e+38
0.1
1.403e+38
0.2
2.581e+38
0.3
85
Au
738
738
741
738
86
Bu
741
743
743
751
87
Bg
751
751
751
751
1.627e+38
0.2
2.001e+38
0.2
3.628e+38
0.4
88
Ag
756
756
756
756
6.585e+38
0.7
6.207e+38
0.7
1.279e+39
1.4
89
Ag
786
786
786
786
2.096e+39
2.4
1.960e+39
2.2
4.055e+39
4.6
90
Bu
796
797
796
808
91
Au
808
808
811
820
92
Bu
825
825
825
828
93
Au
828
828
830
830
94
Bg
830
830
853
835
3.921e+38
0.4
6.532e+38
0.7
1.045e+39
1.2
95
Bg
861
861
861
861
1.120e+39
1.3
1.872e+39
2.1
2.992e+39
3.4
96
Ag
874
874
874
874
1.577e+39
1.8
6.515e+38
0.7
2.228e+39
2.5
97
Bu
897
898
897
898
98
Au
898
905
900
902
99
Ag
905
907
905
905
4.975e+39
5.6
2.363e+38
0.3
5.211e+39
5.8
100
Bg
907
916
907
907
5.997e+38
0.7
1.011e+39
1.1
1.610e+39
1.8
101
Au
925
925
928
925
102
Ag
928
928
942
928
5.900e+39
6.6
3.652e+38
0.4
6.265e+39
7.0
103
Bg
942
942
944
942
1.034e+38
0.1
1.698e+38
0.2
2.733e+38
0.3
104
Bu
944
962
971
945
105
Au
993
993
996
993
106
Ag
996
996
1003
996
3.734e+40
41.9
2.743e+38
0.3
3.762e+40
42.2
107
Bg
1003
1003
1003
1003
1.966e+38
0.2
2.472e+38
0.3
4.437e+38
0.5
108
Bg
1014
1014
1014
1014
1.096e+38
0.1
1.247e+38
0.1
2.343e+38
0.3
109
Bu
1023
1025
1023
1023
110
Au
1025
1026
1027
1025
111
Bu
1030
1038
1030
1038
112
Ag
1038
1041
1038
1039
8.226e+38
0.9
4.900e+38
0.5
1.313e+39
1.5
113
Ag
1043
1043
1043
1043
2.643e+39
3.0
2.078e+39
2.3
4.721e+39
5.3
114
Bu
1044
1047
1044
1047
115
Au
1047
1073
1073
1073
116
Ag
1073
1095
1094
1095
1.163e+40
13.1
1.130e+39
1.3
1.276e+40
14.3
117
Bg
1095
1097
1095
1106
5.781e+38
0.6
6.892e+38
0.8
1.267e+39
1.4
118
Bg
1119
1119
1119
1119
1.406e+39
1.6
2.105e+39
2.4
3.512e+39
3.9
119
Au
1128
1128
1132
1128
120
Bu
1132
1138
1155
1149
121
Ag
1595
1595
1595
1595
3.560e+39
4.0
2.088e+39
2.3
5.648e+39
6.3
122
Au
1598
1598
1600
1598
123
Bu
1604
1606
1604
1607
124
Bg
1607
1607
1607
1612
2.700e+39
3.0
3.604e+39
4.0
6.304e+39
7.1
125
Ag
1613
1613
1613
1613
5.890e+39
6.6
4.782e+39
5.4
1.067e+40
12.0
126
Bu
1614
1629
1614
1629
127
Bg
1629
1635
1629
1634
7.223e+38
0.8
1.005e+39
1.1
1.727e+39
1.9
128
Au
1635
1640
1635
1635
129
Au
2833
2833
2835
2833
130
Ag
2835
2835
2869
2835
2.476e+40
27.8
6.727e+39
7.6
3.149e+40
35.3
131
Bg
2869
2869
2887
2869
1.072e+40
12.0
1.573e+40
17.7
2.645e+40
29.7
132
Bu
2895
2930
2895
2898
133
Au
3020
3020
3021
3020
134
Ag
3021
3021
3031
3021
5.414e+40
60.8
1.144e+40
12.8
6.558e+40
73.6
135
Bg
3031
3031
3037
3031
3.787e+38
0.4
6.028e+38
0.7
9.815e+38
1.1
136
Bu
3039
3039
3039
3040
137
Ag
3057
3057
3057
3057
3.131e+40
35.1
1.083e+40
12.2
4.214e+40
47.3
138
Au
3058
3058
3060
3058
139
Bu
3060
3068
3068
3060
140
Bg
3068
3141
3069
3068
7.928e+39
8.9
1.125e+40
12.6
1.917e+40
21.5
141
Bu
3161
3166
3161
3166
142
Ag
3166
3181
3166
3185
7.689e+40
86.3
1.220e+40
13.7
8.910e+40
100.0
143
Bg
3185
3185
3185
3188
7.652e+38
0.9
1.107e+39
1.2
1.872e+39
2.1
144
Au
3188
3188
3191
3201
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.