-    BASSANITE     -    CaSO40.625H2O

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 Unstable structure. 

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:  C2 
Lattice parameters (Å):  17.5180  6.9291  12.0344 
Angles (°):  90  133.655  90 

Symmetry (theoretical): 

Space group:  C2 
Lattice parameters (Å):  9.3673  9.3673  12.0654 
Angles (°):  50.18  129.81  136.42 

Cell contents: 

Number of atoms:  45 
Number of atom types: 
Chemical composition: 

Atomic positions (theoretical):

Ca:  0.6262  0.9582  0.5754 
Ca:  0.1863  0.5089  0.0572 
Ca:  0.5056  0.5056  0.5000 
Ca:  0.0017  0.0017  1.0000 
S:  0.3965  0.2218  0.3122 
S:  0.2525  0.7533  0.2457 
S:  0.9157  0.7585  0.8053 
O:  0.4002  0.3735  0.3212 
O:  0.2814  0.2335  0.1514 
O:  0.2935  0.9953  0.4153 
O:  0.6256  0.2917  0.3608 
O:  0.2974  0.9518  0.1104 
O:  0.5802  0.2205  0.7606 
O:  0.4345  0.7987  0.3882 
O:  0.8621  0.5317  0.9066 
O:  0.1522  0.8997  0.8322 
O:  0.8473  0.8291  0.8357 
O:  0.7910  0.7736  0.6422 
O:  0.6800  0.0479  0.7549 
O:  0.1644  0.1644  0.5000 
O:  0.3529  0.6734  0.8873 
H:  0.4625  0.8217  0.8422 
H:  0.2956  0.5862  0.8348 
H:  0.1133  0.0505  0.5876 
Ca:  0.9582  0.6262  0.4246 
Ca:  0.5089  0.1863  0.9428 
S:  0.2218  0.3965  0.6878 
S:  0.7533  0.2525  0.7543 
S:  0.7585  0.9157  0.1947 
O:  0.3735  0.4002  0.6788 
O:  0.2335  0.2814  0.8486 
O:  0.9953  0.2935  0.5847 
O:  0.2917  0.6256  0.6392 
O:  0.9518  0.2974  0.8896 
O:  0.2205  0.5802  0.2394 
O:  0.7987  0.4345  0.6118 
O:  0.5317  0.8621  0.0934 
O:  0.8997  0.1522  0.1678 
O:  0.8291  0.8473  0.1643 
O:  0.7736  0.7910  0.3578 
O:  0.0479  0.6800  0.2451 
O:  0.6734  0.3529  0.1127 
H:  0.8217  0.4625  0.1578 
H:  0.5862  0.2956  0.1652 
H:  0.0505  0.1133  0.4124 
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
B
-148
-147
-148
-142
2
B
-48
-48
-48
-47
3
A
-39
-39
-39
-39
4
Ac
0
0
0
0
5
Ac
0
0
0
0
6
Ac
0
0
0
0
7
B
66
73
66
70
1.874e+38
0.2
1.999e+38
0.2
3.873e+38
0.3
8
A
77
77
78
77
4.755e+38
0.4
4.295e+38
0.4
9.050e+38
0.8
9
B
80
81
80
83
2.020e+37
0.0
3.289e+37
0.0
5.309e+37
0.0
10
A
89
89
89
89
7.861e+37
0.1
7.965e+37
0.1
1.583e+38
0.1
11
B
90
91
90
90
8.243e+37
0.1
1.287e+38
0.1
2.112e+38
0.2
12
A
101
101
101
101
4.642e+38
0.4
1.501e+38
0.1
6.143e+38
0.5
13
A
109
109
109
109
6.610e+38
0.6
2.886e+38
0.2
9.496e+38
0.8
14
B
110
111
110
111
1.559e+38
0.1
2.144e+38
0.2
3.703e+38
0.3
15
A
111
111
111
111
1.585e+38
0.1
6.996e+37
0.1
2.284e+38
0.2
16
B
115
116
115
116
1.527e+37
0.0
2.100e+37
0.0
3.627e+37
0.0
17
B
122
123
122
123
1.830e+38
0.2
2.171e+38
0.2
4.001e+38
0.3
18
A
124
124
124
124
4.727e+38
0.4
6.085e+36
0.0
4.788e+38
0.4
19
A
126
126
126
126
1.422e+38
0.1
4.209e+37
0.0
1.843e+38
0.2
20
A
130
130
130
130
1.335e+38
0.1
9.850e+37
0.1
2.320e+38
0.2
21
B
131
131
131
131
3.326e+37
0.0
5.593e+37
0.0
8.919e+37
0.1
22
A
134
134
135
134
3.253e+38
0.3
1.042e+38
0.1
4.295e+38
0.4
23
B
136
136
136
136
6.887e+37
0.1
1.069e+38
0.1
1.757e+38
0.1
24
A
140
140
140
140
2.981e+38
0.3
9.052e+37
0.1
3.886e+38
0.3
25
B
142
142
142
142
1.976e+37
0.0
2.192e+37
0.0
4.167e+37
0.0
26
A
142
142
142
142
4.400e+38
0.4
3.355e+38
0.3
7.755e+38
0.7
27
B
147
147
147
147
1.402e+38
0.1
2.026e+38
0.2
3.429e+38
0.3
28
B
151
151
151
151
1.057e+38
0.1
1.370e+38
0.1
2.427e+38
0.2
29
A
153
153
154
153
1.184e+38
0.1
1.040e+38
0.1
2.224e+38
0.2
30
B
154
154
154
155
1.016e+37
0.0
1.173e+37
0.0
2.189e+37
0.0
31
A
158
158
158
158
9.475e+37
0.1
7.842e+37
0.1
1.732e+38
0.1
32
B
166
169
166
166
1.119e+38
0.1
1.189e+38
0.1
2.307e+38
0.2
33
A
169
169
169
169
2.539e+38
0.2
8.124e+37
0.1
3.351e+38
0.3
34
A
174
174
174
174
3.487e+37
0.0
1.229e+37
0.0
4.716e+37
0.0
35
B
175
175
175
175
8.727e+37
0.1
1.336e+38
0.1
2.209e+38
0.2
36
A
176
176
178
176
3.414e+38
0.3
1.757e+38
0.1
5.172e+38
0.4
37
B
179
181
179
180
3.891e+37
0.0
4.689e+37
0.0
8.581e+37
0.1
38
A
181
182
187
181
1.396e+38
0.1
2.440e+37
0.0
1.640e+38
0.1
39
B
187
188
188
187
3.482e+37
0.0
4.787e+37
0.0
8.269e+37
0.1
40
B
188
188
191
195
1.604e+38
0.1
2.381e+38
0.2
3.985e+38
0.3
41
B
201
201
201
201
5.139e+36
0.0
7.066e+36
0.0
1.220e+37
0.0
42
B
204
207
204
206
5.164e+37
0.0
6.053e+37
0.1
1.122e+38
0.1
43
A
207
208
208
207
5.794e+38
0.5
1.297e+38
0.1
7.091e+38
0.6
44
A
208
208
209
208
2.943e+38
0.3
1.997e+38
0.2
4.941e+38
0.4
45
A
213
213
214
213
1.126e+38
0.1
5.360e+37
0.0
1.662e+38
0.1
46
B
214
216
218
214
7.863e+37
0.1
8.362e+37
0.1
1.623e+38
0.1
47
A
219
219
219
219
2.169e+38
0.2
1.756e+38
0.1
3.925e+38
0.3
48
B
219
221
220
220
1.134e+38
0.1
1.559e+38
0.1
2.694e+38
0.2
49
B
230
231
230
233
5.640e+36
0.0
9.309e+36
0.0
1.495e+37
0.0
50
B
235
235
235
235
2.357e+38
0.2
3.762e+38
0.3
6.119e+38
0.5
51
A
236
236
236
236
1.508e+38
0.1
9.200e+37
0.1
2.428e+38
0.2
52
A
240
240
240
240
8.745e+37
0.1
6.448e+37
0.1
1.519e+38
0.1
53
B
243
248
243
244
1.694e+38
0.1
2.329e+38
0.2
4.023e+38
0.3
54
A
250
250
252
250
5.859e+37
0.1
2.090e+37
0.0
7.949e+37
0.1
55
B
252
254
254
253
5.963e+37
0.1
6.371e+37
0.1
1.233e+38
0.1
56
A
255
255
258
255
1.882e+38
0.2
2.070e+38
0.2
3.953e+38
0.3
57
B
258
270
267
270
1.075e+37
0.0
1.478e+37
0.0
2.552e+37
0.0
58
A
270
275
275
272
2.786e+38
0.2
6.585e+37
0.1
3.444e+38
0.3
59
B
275
279
288
286
1.892e+37
0.0
3.023e+37
0.0
4.915e+37
0.0
60
B
288
310
295
320
1.692e+37
0.0
2.801e+37
0.0
4.493e+37
0.0
61
A
327
327
332
327
2.789e+38
0.2
3.935e+37
0.0
3.183e+38
0.3
62
B
338
344
338
341
2.075e+38
0.2
3.238e+38
0.3
5.313e+38
0.5
63
A
350
350
350
350
1.024e+38
0.1
2.223e+36
0.0
1.046e+38
0.1
64
B
352
358
352
356
1.185e+38
0.1
1.975e+38
0.2
3.160e+38
0.3
65
B
370
374
370
370
6.842e+38
0.6
1.077e+39
0.9
1.761e+39
1.5
66
A
382
382
383
382
1.285e+39
1.1
1.432e+39
1.2
2.717e+39
2.3
67
A
395
395
396
395
5.720e+39
4.9
5.360e+39
4.6
1.108e+40
9.5
68
B
402
402
402
403
3.307e+39
2.8
5.531e+39
4.7
8.837e+39
7.5
69
A
412
412
412
412
5.415e+38
0.5
4.411e+38
0.4
9.826e+38
0.8
70
B
420
421
420
420
2.756e+38
0.2
4.394e+38
0.4
7.150e+38
0.6
71
B
422
423
422
422
9.670e+38
0.8
1.617e+39
1.4
2.584e+39
2.2
72
A
433
433
433
433
1.067e+39
0.9
1.695e+38
0.1
1.237e+39
1.1
73
A
447
447
450
447
8.088e+38
0.7
6.051e+38
0.5
1.414e+39
1.2
74
B
451
453
451
451
1.463e+38
0.1
2.217e+38
0.2
3.680e+38
0.3
75
A
455
455
457
455
1.194e+39
1.0
7.088e+38
0.6
1.903e+39
1.6
76
B
461
472
461
462
4.411e+38
0.4
4.829e+38
0.4
9.240e+38
0.8
77
A
478
478
478
478
8.976e+39
7.7
1.073e+40
9.2
1.971e+40
16.8
78
B
480
480
480
480
5.539e+36
0.0
6.401e+36
0.0
1.194e+37
0.0
79
B
482
483
482
482
5.562e+38
0.5
6.012e+38
0.5
1.157e+39
1.0
80
A
488
488
488
488
4.353e+38
0.4
2.441e+38
0.2
6.794e+38
0.6
81
A
490
490
490
490
6.653e+38
0.6
5.612e+38
0.5
1.226e+39
1.0
82
B
494
494
494
494
1.551e+38
0.1
2.476e+38
0.2
4.027e+38
0.3
83
B
566
567
566
569
3.468e+38
0.3
3.793e+38
0.3
7.261e+38
0.6
84
A
570
570
570
570
7.372e+38
0.6
5.913e+38
0.5
1.329e+39
1.1
85
B
575
578
575
578
2.466e+38
0.2
3.120e+38
0.3
5.586e+38
0.5
86
A
578
579
584
581
1.833e+38
0.2
2.064e+38
0.2
3.897e+38
0.3
87
B
584
585
584
585
1.123e+39
1.0
1.197e+39
1.0
2.321e+39
2.0
88
A
585
585
585
585
7.031e+38
0.6
3.278e+38
0.3
1.031e+39
0.9
89
A
587
587
588
587
2.995e+38
0.3
3.292e+37
0.0
3.324e+38
0.3
90
A
590
590
594
590
1.124e+38
0.1
4.560e+37
0.0
1.580e+38
0.1
91
B
594
594
596
594
1.589e+38
0.1
1.776e+38
0.2
3.365e+38
0.3
92
B
596
596
597
596
4.394e+38
0.4
5.198e+38
0.4
9.592e+38
0.8
93
A
602
602
603
602
3.798e+39
3.2
2.847e+39
2.4
6.645e+39
5.7
94
B
603
603
604
603
5.250e+37
0.0
6.093e+37
0.1
1.134e+38
0.1
95
B
606
606
606
606
3.830e+39
3.3
4.076e+39
3.5
7.906e+39
6.7
96
A
608
608
608
608
1.958e+39
1.7
1.462e+39
1.2
3.420e+39
2.9
97
B
641
647
641
647
5.585e+37
0.0
8.795e+37
0.1
1.438e+38
0.1
98
A
647
649
647
648
1.002e+39
0.9
9.521e+38
0.8
1.955e+39
1.7
99
B
654
655
654
655
1.255e+39
1.1
2.103e+39
1.8
3.358e+39
2.9
100
A
655
655
656
655
5.952e+38
0.5
4.543e+38
0.4
1.049e+39
0.9
101
B
657
657
657
659
9.551e+37
0.1
1.556e+38
0.1
2.511e+38
0.2
102
A
659
659
659
659
6.185e+37
0.1
6.649e+37
0.1
1.283e+38
0.1
103
A
979
979
979
979
4.243e+39
3.6
4.558e+37
0.0
4.289e+39
3.7
104
B
979
980
979
979
1.539e+38
0.1
2.536e+38
0.2
4.075e+38
0.3
105
B
983
984
983
983
3.135e+37
0.0
4.703e+37
0.0
7.838e+37
0.1
106
A
984
985
985
984
2.718e+40
23.2
1.183e+38
0.1
2.730e+40
23.3
107
B
985
985
985
985
5.346e+37
0.0
5.735e+37
0.0
1.108e+38
0.1
108
A
989
989
989
989
1.171e+41
99.9
6.781e+37
0.1
1.172e+41
100.0
109
A
1054
1054
1054
1054
3.259e+39
2.8
2.083e+38
0.2
3.467e+39
3.0
110
B
1061
1063
1061
1063
3.130e+38
0.3
3.895e+38
0.3
7.025e+38
0.6
111
A
1063
1072
1079
1065
5.784e+38
0.5
1.089e+38
0.1
6.874e+38
0.6
112
B
1079
1081
1086
1083
5.708e+38
0.5
6.651e+38
0.6
1.236e+39
1.1
113
A
1093
1093
1094
1093
2.519e+39
2.2
1.460e+39
1.2
3.979e+39
3.4
114
B
1097
1103
1097
1098
1.648e+39
1.4
1.781e+39
1.5
3.429e+39
2.9
115
A
1111
1111
1111
1111
2.254e+39
1.9
1.933e+39
1.6
4.187e+39
3.6
116
B
1115
1118
1115
1125
5.724e+37
0.0
9.614e+37
0.1
1.534e+38
0.1
117
A
1126
1126
1126
1126
2.117e+39
1.8
1.011e+39
0.9
3.129e+39
2.7
118
B
1126
1135
1126
1127
1.331e+39
1.1
1.949e+39
1.7
3.280e+39
2.8
119
A
1135
1135
1138
1135
1.677e+39
1.4
1.109e+39
0.9
2.786e+39
2.4
120
B
1138
1139
1146
1144
3.439e+39
2.9
4.313e+39
3.7
7.753e+39
6.6
121
B
1146
1155
1155
1155
1.671e+39
1.4
1.995e+39
1.7
3.666e+39
3.1
122
A
1155
1163
1164
1163
4.107e+39
3.5
3.731e+39
3.2
7.838e+39
6.7
123
B
1164
1178
1180
1179
1.274e+38
0.1
1.679e+38
0.1
2.953e+38
0.3
124
B
1180
1196
1186
1196
3.461e+39
3.0
5.670e+39
4.8
9.132e+39
7.8
125
A
1196
1203
1201
1206
1.960e+39
1.7
6.740e+38
0.6
2.634e+39
2.2
126
A
1208
1208
1208
1208
8.283e+38
0.7
6.146e+38
0.5
1.443e+39
1.2
127
A
1517
1517
1520
1517
2.304e+38
0.2
1.590e+38
0.1
3.894e+38
0.3
128
B
1567
1570
1567
1570
2.357e+37
0.0
3.786e+37
0.0
6.144e+37
0.1
129
A
1570
1570
1571
1571
6.150e+38
0.5
3.081e+38
0.3
9.231e+38
0.8
130
B
3439
3440
3439
3441
2.307e+39
2.0
3.412e+39
2.9
5.719e+39
4.9
131
A
3441
3441
3450
3441
2.819e+40
24.1
4.242e+39
3.6
3.243e+40
27.7
132
A
3527
3527
3529
3527
1.600e+40
13.7
2.018e+39
1.7
1.802e+40
15.4
133
A
3581
3581
3583
3581
1.370e+40
11.7
4.225e+39
3.6
1.793e+40
15.3
134
B
3583
3585
3585
3583
2.767e+39
2.4
4.669e+39
4.0
7.435e+39
6.3
135
B
3609
3610
3609
3613
3.855e+39
3.3
6.019e+39
5.1
9.875e+39
8.4
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.