-    PICROMERITE     -    K2MgSO46H2O

Theoretical atomic positions. Latice parameters fixed as 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):  9.0954  12.2484  6.1335 
Angles (°):  90  104.88  90 

Symmetry (theoretical): 

Space group:  14  P2_1/a 
Lattice parameters (Å):  9.0954  12.2484  6.1335 
Angles (°):  90  104.88  90 

Cell contents: 

Number of atoms:  62 
Number of atom types:  5 
Chemical composition:  0 

Atomic positions (theoretical):

K:  0.1511  0.3550  0.3278 
Mg:  0.0000  0.0000  0.0000 
S:  0.4113  0.1486  0.7244 
O:  0.3693  0.2497  0.5920 
O:  0.5629  0.1119  0.7121 
O:  0.2970  0.0632  0.6255 
O:  0.4094  0.1683  0.9635 
O:  0.1757  0.1016  0.1758 
O:  0.8318  0.1191  0.0193 
O:  0.9772  0.9299  0.2821 
H:  0.2264  0.0849  0.3364 
H:  0.2554  0.1197  0.0987 
H:  0.7329  0.1127  0.9021 
H:  0.8660  0.1951  0.0027 
H:  0.8800  0.9331  0.3271 
H:  0.0277  0.8584  0.3313 
K:  0.3489  0.8550  0.6722 
Mg:  0.5000  0.5000  0.0000 
S:  0.0887  0.6486  0.2756 
O:  0.1307  0.7497  0.4080 
O:  0.9371  0.6119  0.2879 
O:  0.2030  0.5632  0.3745 
O:  0.0906  0.6683  0.0365 
O:  0.3243  0.6016  0.8242 
O:  0.6682  0.6191  0.9807 
O:  0.5228  0.4299  0.7179 
H:  0.2736  0.5849  0.6636 
H:  0.2446  0.6197  0.9013 
H:  0.7671  0.6127  0.0979 
H:  0.6340  0.6951  0.9973 
H:  0.6200  0.4331  0.6729 
H:  0.4723  0.3584  0.6687 
K:  0.8489  0.6450  0.6722 
S:  0.5887  0.8514  0.2756 
O:  0.6307  0.7503  0.4080 
O:  0.4371  0.8881  0.2879 
O:  0.7030  0.9368  0.3745 
O:  0.5906  0.8317  0.0365 
O:  0.8243  0.8984  0.8242 
O:  0.1682  0.8809  0.9807 
O:  0.0228  0.0701  0.7179 
H:  0.7736  0.9151  0.6636 
H:  0.7446  0.8803  0.9013 
H:  0.2671  0.8873  0.0979 
H:  0.1340  0.8049  0.9973 
H:  0.1200  0.0669  0.6729 
H:  0.9723  0.1416  0.6687 
K:  0.6511  0.1450  0.3278 
S:  0.9113  0.3514  0.7244 
O:  0.8693  0.2503  0.5920 
O:  0.0629  0.3881  0.7121 
O:  0.7970  0.4368  0.6255 
O:  0.9094  0.3317  0.9635 
O:  0.6757  0.3984  0.1758 
O:  0.3318  0.3809  0.0193 
O:  0.4772  0.5701  0.2821 
H:  0.7264  0.4151  0.3364 
H:  0.7554  0.3803  0.0987 
H:  0.2329  0.3873  0.9021 
H:  0.3660  0.3049  0.0027 
H:  0.3800  0.5669  0.3271 
H:  0.5277  0.6416  0.3313 
Atom type  X  Y  Z 

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.

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
Bg
31
31
31
31
2.128e+38
0.3
3.582e+38
0.4
5.710e+38
0.7
5
Au
45
45
45
45
6
Ag
50
50
50
50
2.680e+38
0.3
2.152e+38
0.3
4.833e+38
0.6
7
Au
54
54
59
54
8
Ag
59
59
59
59
3.697e+38
0.5
2.761e+38
0.3
6.458e+38
0.8
9
Bu
70
70
70
70
10
Au
72
72
72
72
11
Bg
75
75
75
75
7.106e+36
0.0
9.771e+36
0.0
1.688e+37
0.0
12
Ag
75
75
75
75
1.589e+39
2.0
1.475e+38
0.2
1.737e+39
2.2
13
Bu
76
76
76
76
14
Bg
84
84
84
84
4.376e+38
0.5
7.376e+38
0.9
1.175e+39
1.5
15
Ag
88
88
88
88
6.961e+38
0.9
1.929e+38
0.2
8.890e+38
1.1
16
Au
89
89
89
89
17
Bu
89
93
90
95
18
Bg
95
95
95
95
8.982e+38
1.1
9.547e+38
1.2
1.853e+39
2.3
19
Ag
98
98
98
98
9.553e+38
1.2
2.336e+38
0.3
1.189e+39
1.5
20
Bu
99
101
99
99
21
Au
101
101
102
101
22
Bg
102
102
103
102
3.594e+38
0.4
4.942e+38
0.6
8.536e+38
1.1
23
Au
107
107
107
107
24
Ag
108
108
108
108
9.334e+38
1.2
9.046e+38
1.1
1.838e+39
2.3
25
Bg
110
110
110
110
3.942e+38
0.5
5.065e+38
0.6
9.007e+38
1.1
26
Bu
113
118
113
114
27
Au
118
119
118
118
28
Bg
125
125
125
125
3.626e+37
0.0
6.079e+37
0.1
9.704e+37
0.1
29
Ag
125
125
125
125
8.688e+38
1.1
1.447e+37
0.0
8.833e+38
1.1
30
Au
132
132
132
132
31
Ag
132
132
132
132
9.439e+38
1.2
4.380e+38
0.5
1.382e+39
1.7
32
Bu
133
134
133
134
33
Bu
134
137
134
137
34
Bg
137
138
137
139
4.445e+37
0.1
6.577e+37
0.1
1.102e+38
0.1
35
Ag
146
146
146
146
3.701e+38
0.5
2.562e+38
0.3
6.263e+38
0.8
36
Bg
146
146
146
146
2.720e+38
0.3
2.699e+38
0.3
5.419e+38
0.7
37
Au
151
151
152
151
38
Bg
152
152
154
152
6.407e+37
0.1
8.810e+37
0.1
1.522e+38
0.2
39
Bu
154
156
154
154
40
Au
156
156
157
156
41
Ag
157
157
161
157
5.796e+37
0.1
2.562e+37
0.0
8.358e+37
0.1
42
Bu
161
162
162
168
43
Bg
168
168
168
170
1.454e+38
0.2
1.755e+38
0.2
3.210e+38
0.4
44
Au
174
174
174
174
45
Bu
175
175
175
175
46
Bu
179
182
179
182
47
Au
182
187
182
183
48
Ag
187
190
187
187
2.343e+38
0.3
1.616e+38
0.2
3.959e+38
0.5
49
Bg
190
192
190
190
8.493e+37
0.1
9.734e+37
0.1
1.823e+38
0.2
50
Ag
192
193
192
192
2.877e+39
3.6
8.111e+38
1.0
3.688e+39
4.6
51
Au
195
195
201
195
52
Bu
201
202
208
209
53
Au
212
212
213
212
54
Bu
213
218
218
218
55
Ag
220
220
220
220
9.402e+38
1.2
8.942e+38
1.1
1.834e+39
2.3
56
Bg
225
225
225
225
4.914e+38
0.6
6.374e+38
0.8
1.129e+39
1.4
57
Ag
237
237
237
237
2.640e+38
0.3
2.001e+38
0.2
4.640e+38
0.6
58
Bu
249
250
249
249
59
Au
250
252
252
250
60
Bg
252
253
253
252
1.418e+38
0.2
1.597e+38
0.2
3.015e+38
0.4
61
Bu
258
261
258
262
62
Au
266
266
267
266
63
Ag
273
273
273
273
1.051e+39
1.3
6.936e+38
0.9
1.744e+39
2.2
64
Bu
274
277
274
276
65
Bg
277
285
277
277
1.602e+38
0.2
1.708e+38
0.2
3.309e+38
0.4
66
Au
287
287
289
287
67
Ag
294
294
294
294
1.356e+39
1.7
4.604e+38
0.6
1.816e+39
2.3
68
Bg
300
300
300
300
4.243e+37
0.1
6.466e+37
0.1
1.071e+38
0.1
69
Ag
305
305
305
305
3.381e+38
0.4
1.791e+38
0.2
5.172e+38
0.6
70
Bg
309
309
309
309
8.609e+37
0.1
9.289e+37
0.1
1.790e+38
0.2
71
Au
351
351
355
351
72
Bu
355
357
356
356
73
Bg
384
384
384
384
6.397e+38
0.8
1.079e+39
1.3
1.719e+39
2.1
74
Ag
386
386
386
386
9.889e+38
1.2
3.254e+38
0.4
1.314e+39
1.6
75
Bu
393
393
393
393
76
Au
393
397
395
394
77
Bu
426
426
426
426
78
Au
427
427
427
427
79
Ag
429
429
429
429
1.959e+39
2.4
1.622e+39
2.0
3.580e+39
4.5
80
Bg
432
432
432
432
2.415e+39
3.0
4.044e+39
5.0
6.459e+39
8.1
81
Bu
448
448
448
448
82
Au
448
449
450
449
83
Ag
450
450
450
450
4.426e+39
5.5
5.100e+39
6.4
9.526e+39
11.9
84
Bg
457
457
457
457
2.147e+38
0.3
3.460e+38
0.4
5.608e+38
0.7
85
Bu
510
511
510
515
86
Au
515
515
515
516
87
Bu
579
580
579
579
88
Ag
580
580
580
580
9.325e+38
1.2
8.359e+38
1.0
1.768e+39
2.2
89
Au
580
584
584
580
90
Bu
587
587
587
587
91
Bg
587
587
587
587
2.550e+39
3.2
2.731e+39
3.4
5.282e+39
6.6
92
Au
588
588
590
588
93
Ag
593
593
593
593
2.068e+39
2.6
1.584e+39
2.0
3.652e+39
4.6
94
Bg
595
595
595
595
1.398e+38
0.2
2.342e+38
0.3
3.739e+38
0.5
95
Ag
601
601
601
601
2.470e+39
3.1
2.059e+39
2.6
4.529e+39
5.7
96
Bg
601
601
601
601
6.513e+38
0.8
1.048e+39
1.3
1.699e+39
2.1
97
Au
602
602
603
602
98
Bu
603
605
603
606
99
Au
647
647
649
647
100
Bu
649
650
650
652
101
Bg
652
652
652
654
4.929e+37
0.1
7.669e+37
0.1
1.260e+38
0.2
102
Ag
654
654
654
664
8.999e+37
0.1
9.121e+37
0.1
1.812e+38
0.2
103
Ag
677
677
677
677
1.031e+39
1.3
5.924e+38
0.7
1.623e+39
2.0
104
Bg
681
681
681
681
5.507e+37
0.1
9.278e+37
0.1
1.478e+38
0.2
105
Au
682
682
693
682
106
Bu
696
699
696
706
107
Au
714
714
725
714
108
Bu
727
727
727
729
109
Ag
737
737
737
737
8.907e+38
1.1
4.770e+38
0.6
1.368e+39
1.7
110
Bu
740
740
740
741
111
Bg
741
741
741
741
7.351e+37
0.1
9.786e+37
0.1
1.714e+38
0.2
112
Au
758
758
759
758
113
Ag
759
759
759
759
5.234e+38
0.7
3.346e+38
0.4
8.581e+38
1.1
114
Bg
759
759
761
759
3.094e+37
0.0
5.143e+37
0.1
8.237e+37
0.1
115
Bg
809
809
809
809
5.035e+37
0.1
5.373e+37
0.1
1.041e+38
0.1
116
Ag
810
810
810
810
5.593e+38
0.7
4.881e+38
0.6
1.047e+39
1.3
117
Au
818
818
823
818
118
Bu
823
832
824
823
119
Ag
832
833
832
832
6.986e+38
0.9
3.281e+38
0.4
1.027e+39
1.3
120
Bg
834
834
834
834
3.493e+37
0.0
4.803e+37
0.1
8.295e+37
0.1
121
Au
841
841
842
841
122
Bu
847
851
847
853
123
Bg
856
856
856
856
6.700e+38
0.8
8.620e+38
1.1
1.532e+39
1.9
124
Ag
861
861
861
861
4.605e+39
5.7
1.064e+38
0.1
4.711e+39
5.9
125
Au
862
862
868
862
126
Bu
874
877
874
875
127
Ag
899
899
899
899
7.121e+39
8.9
9.288e+38
1.2
8.049e+39
10.0
128
Bg
908
908
908
908
2.638e+38
0.3
2.825e+38
0.4
5.463e+38
0.7
129
Bu
913
913
913
913
130
Au
915
915
915
915
131
Ag
927
927
927
927
3.512e+39
4.4
8.216e+38
1.0
4.334e+39
5.4
132
Bu
928
931
928
928
133
Bg
931
933
931
931
9.382e+37
0.1
1.094e+38
0.1
2.033e+38
0.3
134
Au
936
936
937
936
135
Ag
958
958
958
958
6.414e+40
80.0
1.454e+38
0.2
6.428e+40
80.2
136
Bu
959
960
959
959
137
Au
960
963
960
960
138
Bg
963
963
963
963
4.114e+37
0.1
4.385e+37
0.1
8.499e+37
0.1
139
Ag
1044
1044
1044
1044
2.661e+39
3.3
2.987e+39
3.7
5.648e+39
7.0
140
Au
1048
1048
1049
1048
141
Bg
1049
1049
1053
1049
7.895e+38
1.0
9.979e+38
1.2
1.787e+39
2.2
142
Bu
1053
1053
1053
1078
143
Ag
1078
1078
1078
1080
3.956e+39
4.9
1.857e+39
2.3
5.813e+39
7.3
144
Bu
1091
1091
1091
1091
145
Au
1091
1097
1097
1097
146
Bg
1097
1098
1119
1104
1.895e+39
2.4
2.024e+39
2.5
3.919e+39
4.9
147
Bu
1120
1121
1120
1121
148
Ag
1121
1142
1121
1136
3.748e+39
4.7
2.698e+39
3.4
6.446e+39
8.0
149
Au
1142
1159
1159
1142
150
Bg
1159
1171
1162
1159
1.252e+39
1.6
2.059e+39
2.6
3.311e+39
4.1
151
Ag
1587
1587
1587
1587
1.512e+38
0.2
1.336e+38
0.2
2.848e+38
0.4
152
Bu
1589
1589
1589
1589
153
Au
1589
1590
1590
1589
154
Bg
1590
1593
1591
1590
3.217e+37
0.0
5.066e+37
0.1
8.284e+37
0.1
155
Au
1597
1597
1599
1597
156
Bu
1604
1604
1604
1604
157
Ag
1604
1604
1604
1605
8.138e+37
0.1
6.569e+37
0.1
1.471e+38
0.2
158
Bg
1605
1605
1605
1605
1.179e+38
0.1
1.500e+38
0.2
2.679e+38
0.3
159
Bu
1610
1612
1610
1613
160
Ag
1614
1614
1614
1614
5.754e+38
0.7
4.383e+38
0.5
1.014e+39
1.3
161
Au
1617
1617
1619
1617
162
Bg
1619
1619
1619
1619
5.872e+38
0.7
8.288e+38
1.0
1.416e+39
1.8
163
Au
3085
3085
3086
3085
164
Ag
3086
3086
3087
3086
1.294e+40
16.1
7.955e+39
9.9
2.089e+40
26.1
165
Bu
3087
3090
3100
3088
166
Bg
3106
3106
3106
3106
7.510e+39
9.4
9.917e+39
12.4
1.743e+40
21.7
167
Bu
3111
3115
3111
3115
168
Ag
3115
3124
3115
3118
2.124e+40
26.5
1.332e+40
16.6
3.456e+40
43.1
169
Bg
3124
3127
3124
3124
9.307e+38
1.2
1.262e+39
1.6
2.193e+39
2.7
170
Au
3127
3141
3133
3127
171
Ag
3152
3152
3152
3152
2.781e+40
34.7
1.894e+40
23.6
4.675e+40
58.3
172
Bg
3153
3153
3153
3153
9.571e+37
0.1
1.327e+38
0.2
2.284e+38
0.3
173
Au
3155
3155
3156
3155
174
Bu
3157
3165
3157
3177
175
Ag
3177
3177
3177
3177
2.110e+40
26.3
9.582e+39
12.0
3.068e+40
38.3
176
Bu
3182
3183
3182
3184
177
Au
3184
3184
3219
3196
178
Bg
3224
3224
3224
3224
3.037e+39
3.8
5.031e+39
6.3
8.068e+39
10.1
179
Bu
3235
3247
3235
3237
180
Ag
3247
3249
3247
3247
7.683e+40
95.9
3.316e+39
4.1
8.015e+40
100.0
181
Au
3249
3259
3255
3249
182
Bg
3259
3263
3259
3259
7.230e+38
0.9
1.026e+39
1.3
1.749e+39
2.2
183
Bu
3330
3332
3330
3332
184
Ag
3332
3333
3332
3333
5.262e+40
65.7
1.170e+40
14.6
6.432e+40
80.3
185
Au
3333
3338
3333
3338
186
Bg
3338
3352
3338
3346
1.749e+39
2.2
2.912e+39
3.6
4.661e+39
5.8
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.